#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:16:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179238 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/58/4315823.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_4315823
loop_
_publ_author_name
'Zhengxing Zhang'
'Lixin Zhang'
'Yanrong Li'
'Longcheng Hong'
'Zhenxia Chen'
'Xigeng Zhou'
_publ_contact_author_address
;Department of Chemistry
Molecular Catalysis and Innovative Material Laboratory 
Fudan University
Shanghai 200433
State Key Laboratory of Organometallic Chemistry
Shanghai 200032
People's Republic of China
;
_publ_contact_author_email       xgzhou@fudan.edu.cn
_publ_contact_author_name        'Zhou, Xigeng'
_publ_section_title
;
 Activation of Bis(guanidinate)lanthanide Alkyl and Aryl Complexes on
 Elemental Sulfur: Synthesis and Characterization of
 Bis(guanidinate)lanthanide Thiolates and Disulfides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5715
_journal_page_last               5722
_journal_paper_doi               10.1021/ic100617n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C84 H176 N12 O2 S2 Si8 Yb2'
_chemical_formula_weight         2021.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.525(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.926(7)
_cell_length_b                   28.273(13)
_cell_length_c                   14.308(7)
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.493
_cell_measurement_theta_min      2.521
_cell_volume                     5631(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23063
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  0.8393
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.461
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         19099
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0495
_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)+(0.0541P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                16478
_reflns_number_total             19099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100617n_si_001_07.cif
_cod_data_source_block           f80125c-Complex4-Yb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5632(5)
_cod_database_code               4315823
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.28627(2) 0.417321(10) 0.33705(2) 0.03622(9) Uani 1 1 d . . .
Yb2 Yb 0.20109(2) 0.582618(11) 0.28232(2) 0.03610(9) Uani 1 1 d . . .
S1 S 0.16816(18) 0.49044(9) 0.3062(2) 0.0663(7) Uani 1 1 d . . .
S2 S 0.31537(18) 0.50862(9) 0.3062(3) 0.0725(8) Uani 1 1 d . . .
Si1 Si 0.03935(19) 0.39483(10) 0.5932(2) 0.0592(7) Uani 1 1 d . . .
Si2 Si 0.1532(2) 0.30055(10) 0.5898(2) 0.0646(7) Uani 1 1 d . . .
Si3 Si 0.5508(2) 0.42030(15) 0.0908(2) 0.0815(9) Uani 1 1 d . . .
Si4 Si 0.5322(3) 0.31553(12) 0.1549(2) 0.0774(9) Uani 1 1 d . . .
Si5 Si -0.0571(3) 0.54892(13) 0.0275(2) 0.0795(10) Uani 1 1 d . . .
Si6 Si -0.0407(3) 0.65801(13) 0.0366(3) 0.0852(10) Uani 1 1 d . . .
Si7 Si 0.3281(2) 0.72982(9) 0.4653(2) 0.0628(7) Uani 1 1 d . . .
Si8 Si 0.4476(2) 0.64222(11) 0.5319(2) 0.0609(7) Uani 1 1 d . . .
N1 N 0.1645(5) 0.3692(2) 0.3875(5) 0.0424(16) Uani 1 1 d . . .
N2 N 0.2673(5) 0.3983(2) 0.4917(4) 0.0438(16) Uani 1 1 d . . .
N3 N 0.1286(5) 0.3579(2) 0.5492(5) 0.0476(17) Uani 1 1 d . . .
N4 N 0.3342(6) 0.3836(3) 0.1999(5) 0.0518(18) Uani 1 1 d . . .
N5 N 0.4451(5) 0.4015(2) 0.3086(5) 0.0450(16) Uani 1 1 d . . .
N6 N 0.5005(6) 0.3757(3) 0.1592(5) 0.057(2) Uani 1 1 d . . .
N7 N 0.0450(5) 0.5968(2) 0.2356(5) 0.0473(17) Uani 1 1 d . . .
N8 N 0.1564(5) 0.5968(3) 0.1293(5) 0.0482(18) Uani 1 1 d . . .
N9 N -0.0090(5) 0.6010(3) 0.0735(5) 0.057(2) Uani 1 1 d . . .
N10 N 0.3276(5) 0.6330(2) 0.3107(5) 0.0464(17) Uani 1 1 d . . .
N11 N 0.2206(5) 0.6224(2) 0.4215(4) 0.0425(16) Uani 1 1 d . . .
N12 N 0.3573(5) 0.6697(3) 0.4630(5) 0.0504(18) Uani 1 1 d . . .
C1 C 0.1867(6) 0.3748(3) 0.4749(6) 0.0410(19) Uani 1 1 d . . .
C2 C 0.0732(7) 0.3478(4) 0.3547(7) 0.056(2) Uani 1 1 d . . .
H2 H 0.0296 0.3469 0.4073 0.068 Uiso 1 1 calc R . .
C3 C 0.0272(7) 0.3778(4) 0.2777(8) 0.072(3) Uani 1 1 d . . .
H3A H 0.0716 0.3811 0.2270 0.086 Uiso 1 1 calc R . .
H3B H 0.0140 0.4091 0.3019 0.086 Uiso 1 1 calc R . .
C4 C -0.0688(9) 0.3550(6) 0.2393(11) 0.114(5) Uani 1 1 d . . .
H4A H -0.1159 0.3548 0.2881 0.137 Uiso 1 1 calc R . .
H4B H -0.0944 0.3736 0.1874 0.137 Uiso 1 1 calc R . .
C5 C -0.0506(10) 0.3049(6) 0.2073(11) 0.112(5) Uani 1 1 d . . .
H5A H -0.0090 0.3056 0.1540 0.135 Uiso 1 1 calc R . .
H5B H -0.1110 0.2907 0.1869 0.135 Uiso 1 1 calc R . .
C6 C -0.0043(10) 0.2740(5) 0.2837(10) 0.095(4) Uani 1 1 d . . .
H6A H -0.0486 0.2697 0.3342 0.113 Uiso 1 1 calc R . .
H6B H 0.0107 0.2431 0.2585 0.113 Uiso 1 1 calc R . .
C7 C 0.0871(9) 0.2977(4) 0.3206(8) 0.078(3) Uani 1 1 d . . .
H7A H 0.1139 0.2789 0.3717 0.093 Uiso 1 1 calc R . .
H7B H 0.1336 0.2980 0.2713 0.093 Uiso 1 1 calc R . .
C8 C 0.2992(6) 0.4122(4) 0.5859(5) 0.052(2) Uani 1 1 d . . .
H8 H 0.2518 0.4022 0.6313 0.063 Uiso 1 1 calc R . .
C9 C 0.3996(9) 0.3884(5) 0.6100(9) 0.089(4) Uani 1 1 d . . .
H9A H 0.3943 0.3542 0.6070 0.107 Uiso 1 1 calc R . .
H9B H 0.4472 0.3986 0.5660 0.107 Uiso 1 1 calc R . .
C10 C 0.4294(12) 0.4046(6) 0.7119(11) 0.132(7) Uani 1 1 d . . .
H10A H 0.3819 0.3937 0.7553 0.158 Uiso 1 1 calc R . .
H10B H 0.4906 0.3903 0.7298 0.158 Uiso 1 1 calc R . .
C11 C 0.4378(11) 0.4572(6) 0.7181(10) 0.116(6) Uani 1 1 d . . .
H11A H 0.4564 0.4662 0.7814 0.139 Uiso 1 1 calc R . .
H11B H 0.4870 0.4681 0.6766 0.139 Uiso 1 1 calc R . .
C12 C 0.3469(12) 0.4790(5) 0.6923(9) 0.109(5) Uani 1 1 d . . .
H12A H 0.3536 0.5131 0.6952 0.131 Uiso 1 1 calc R . .
H12B H 0.2989 0.4697 0.7367 0.131 Uiso 1 1 calc R . .
C13 C 0.3123(11) 0.4641(4) 0.5906(8) 0.089(4) Uani 1 1 d . . .
H13A H 0.2520 0.4797 0.5746 0.107 Uiso 1 1 calc R . .
H13B H 0.3595 0.4739 0.5459 0.107 Uiso 1 1 calc R . .
C14 C 0.0206(11) 0.4461(5) 0.5119(9) 0.104(5) Uani 1 1 d . . .
H14A H 0.0789 0.4641 0.5088 0.156 Uiso 1 1 calc R . .
H14B H -0.0297 0.4659 0.5346 0.156 Uiso 1 1 calc R . .
H14C H 0.0028 0.4346 0.4507 0.156 Uiso 1 1 calc R . .
C15 C -0.0726(8) 0.3624(6) 0.6019(11) 0.117(6) Uani 1 1 d . . .
H15A H -0.0918 0.3506 0.5413 0.175 Uiso 1 1 calc R . .
H15B H -0.1214 0.3830 0.6246 0.175 Uiso 1 1 calc R . .
H15C H -0.0636 0.3364 0.6443 0.175 Uiso 1 1 calc R . .
C16 C 0.0709(10) 0.4192(6) 0.7127(8) 0.102(4) Uani 1 1 d . . .
H16A H 0.0988 0.3946 0.7509 0.154 Uiso 1 1 calc R . .
H16B H 0.0138 0.4307 0.7412 0.154 Uiso 1 1 calc R . .
H16C H 0.1160 0.4446 0.7070 0.154 Uiso 1 1 calc R . .
C17 C 0.0538(9) 0.2590(4) 0.5643(11) 0.101(4) Uani 1 1 d . . .
H17A H 0.0049 0.2630 0.6095 0.151 Uiso 1 1 calc R . .
H17B H 0.0776 0.2271 0.5671 0.151 Uiso 1 1 calc R . .
H17C H 0.0274 0.2652 0.5028 0.151 Uiso 1 1 calc R . .
C18 C 0.2600(8) 0.2772(4) 0.5302(9) 0.085(4) Uani 1 1 d . . .
H18A H 0.2395 0.2583 0.4777 0.127 Uiso 1 1 calc R . .
H18B H 0.2975 0.2582 0.5731 0.127 Uiso 1 1 calc R . .
H18C H 0.2983 0.3031 0.5089 0.127 Uiso 1 1 calc R . .
C19 C 0.1772(13) 0.2996(5) 0.7177(9) 0.122(6) Uani 1 1 d . . .
H19A H 0.2385 0.3138 0.7316 0.182 Uiso 1 1 calc R . .
H19B H 0.1775 0.2675 0.7395 0.182 Uiso 1 1 calc R . .
H19C H 0.1279 0.3170 0.7485 0.182 Uiso 1 1 calc R . .
C20 C 0.4262(6) 0.3868(3) 0.2227(6) 0.046(2) Uani 1 1 d . . .
C21 C 0.5418(5) 0.4131(4) 0.3426(6) 0.049(2) Uani 1 1 d . . .
H21 H 0.5833 0.4156 0.2886 0.059 Uiso 1 1 calc R . .
C22 C 0.5425(7) 0.4604(4) 0.3927(9) 0.072(3) Uani 1 1 d . . .
H22A H 0.5200 0.4849 0.3500 0.087 Uiso 1 1 calc R . .
H22B H 0.4991 0.4592 0.4445 0.087 Uiso 1 1 calc R . .
C23 C 0.6412(8) 0.4725(5) 0.4286(11) 0.099(4) Uani 1 1 d . . .
H23A H 0.6398 0.5029 0.4597 0.118 Uiso 1 1 calc R . .
H23B H 0.6840 0.4750 0.3764 0.118 Uiso 1 1 calc R . .
C24 C 0.6793(9) 0.4357(5) 0.4959(12) 0.108(5) Uani 1 1 d . . .
H24A H 0.6376 0.4333 0.5488 0.129 Uiso 1 1 calc R . .
H24B H 0.7429 0.4447 0.5189 0.129 Uiso 1 1 calc R . .
C25 C 0.6838(9) 0.3881(5) 0.4449(11) 0.105(5) Uani 1 1 d . . .
H25A H 0.7069 0.3637 0.4876 0.126 Uiso 1 1 calc R . .
H25B H 0.7279 0.3901 0.3937 0.126 Uiso 1 1 calc R . .
C26 C 0.5826(8) 0.3753(4) 0.4071(9) 0.078(3) Uani 1 1 d . . .
H26A H 0.5854 0.3456 0.3735 0.093 Uiso 1 1 calc R . .
H26B H 0.5403 0.3711 0.4592 0.093 Uiso 1 1 calc R . .
C27 C 0.2983(8) 0.3732(4) 0.1033(6) 0.064(3) Uani 1 1 d . . .
H27 H 0.3536 0.3683 0.0635 0.077 Uiso 1 1 calc R . .
C28 C 0.2393(10) 0.3300(5) 0.1014(8) 0.086(4) Uani 1 1 d . . .
H28A H 0.1891 0.3330 0.1467 0.103 Uiso 1 1 calc R . .
H28B H 0.2792 0.3032 0.1196 0.103 Uiso 1 1 calc R . .
C29 C 0.1935(12) 0.3204(6) 0.0051(9) 0.103(5) Uani 1 1 d . . .
H29A H 0.2437 0.3134 -0.0385 0.124 Uiso 1 1 calc R . .
H29B H 0.1527 0.2927 0.0088 0.124 Uiso 1 1 calc R . .
C30 C 0.1377(12) 0.3593(8) -0.0299(10) 0.118(6) Uani 1 1 d . . .
H30A H 0.0817 0.3632 0.0082 0.142 Uiso 1 1 calc R . .
H30B H 0.1154 0.3523 -0.0933 0.142 Uiso 1 1 calc R . .
C31 C 0.1946(11) 0.4048(6) -0.0298(8) 0.107(5) Uani 1 1 d . . .
H31A H 0.1523 0.4309 -0.0465 0.128 Uiso 1 1 calc R . .
H31B H 0.2439 0.4029 -0.0763 0.128 Uiso 1 1 calc R . .
C32 C 0.2416(9) 0.4143(6) 0.0661(6) 0.088(4) Uani 1 1 d . . .
H32A H 0.2838 0.4415 0.0616 0.105 Uiso 1 1 calc R . .
H32B H 0.1921 0.4222 0.1099 0.105 Uiso 1 1 calc R . .
C33 C 0.4984(14) 0.4779(5) 0.1215(11) 0.138(7) Uani 1 1 d . . .
H33A H 0.4316 0.4783 0.1032 0.207 Uiso 1 1 calc R . .
H33B H 0.5315 0.5027 0.0896 0.207 Uiso 1 1 calc R . .
H33C H 0.5049 0.4827 0.1878 0.207 Uiso 1 1 calc R . .
C34 C 0.6841(9) 0.4245(7) 0.1108(13) 0.134(6) Uani 1 1 d . . .
H34A H 0.7076 0.4525 0.0810 0.202 Uiso 1 1 calc R . .
H34B H 0.7144 0.3972 0.0848 0.202 Uiso 1 1 calc R . .
H34C H 0.6985 0.4261 0.1767 0.202 Uiso 1 1 calc R . .
C35 C 0.5344(16) 0.4078(7) -0.0373(10) 0.158(8) Uani 1 1 d . . .
H35A H 0.5406 0.3745 -0.0481 0.237 Uiso 1 1 calc R . .
H35B H 0.5824 0.4245 -0.0712 0.237 Uiso 1 1 calc R . .
H35C H 0.4717 0.4181 -0.0582 0.237 Uiso 1 1 calc R . .
C36 C 0.4972(13) 0.2888(6) 0.0403(10) 0.124(6) Uani 1 1 d . . .
H36A H 0.4290 0.2913 0.0305 0.186 Uiso 1 1 calc R . .
H36B H 0.5155 0.2560 0.0399 0.186 Uiso 1 1 calc R . .
H36C H 0.5291 0.3052 -0.0088 0.186 Uiso 1 1 calc R . .
C37 C 0.6664(9) 0.3079(6) 0.1733(10) 0.109(5) Uani 1 1 d . . .
H37A H 0.6990 0.3208 0.1209 0.164 Uiso 1 1 calc R . .
H37B H 0.6813 0.2748 0.1792 0.164 Uiso 1 1 calc R . .
H37C H 0.6870 0.3241 0.2293 0.164 Uiso 1 1 calc R . .
C38 C 0.4667(11) 0.2830(4) 0.2474(10) 0.099(4) Uani 1 1 d . . .
H38A H 0.4877 0.2942 0.3079 0.149 Uiso 1 1 calc R . .
H38B H 0.4799 0.2497 0.2426 0.149 Uiso 1 1 calc R . .
H38C H 0.3989 0.2882 0.2392 0.149 Uiso 1 1 calc R . .
C39 C 0.0655(6) 0.5974(3) 0.1462(6) 0.044(2) Uani 1 1 d . . .
C40 C -0.0538(6) 0.5954(3) 0.2684(7) 0.052(2) Uani 1 1 d . . .
H40 H -0.0956 0.5861 0.2154 0.063 Uiso 1 1 calc R . .
C41 C -0.0609(7) 0.5568(4) 0.3436(7) 0.065(3) Uani 1 1 d . . .
H41A H -0.0410 0.5269 0.3173 0.078 Uiso 1 1 calc R . .
H41B H -0.0168 0.5644 0.3950 0.078 Uiso 1 1 calc R . .
C42 C -0.1619(9) 0.5513(7) 0.3816(11) 0.111(5) Uani 1 1 d . . .
H42A H -0.2055 0.5397 0.3329 0.133 Uiso 1 1 calc R . .
H42B H -0.1611 0.5288 0.4328 0.133 Uiso 1 1 calc R . .
C43 C -0.1948(10) 0.5994(8) 0.4154(12) 0.125(7) Uani 1 1 d . . .
H43A H -0.2609 0.5970 0.4345 0.150 Uiso 1 1 calc R . .
H43B H -0.1560 0.6083 0.4699 0.150 Uiso 1 1 calc R . .
C44 C -0.1880(9) 0.6367(6) 0.3445(11) 0.108(5) Uani 1 1 d . . .
H44A H -0.2053 0.6667 0.3723 0.129 Uiso 1 1 calc R . .
H44B H -0.2342 0.6302 0.2941 0.129 Uiso 1 1 calc R . .
C45 C -0.0894(7) 0.6411(4) 0.3041(8) 0.073(3) Uani 1 1 d . . .
H45A H -0.0916 0.6640 0.2535 0.088 Uiso 1 1 calc R . .
H45B H -0.0448 0.6528 0.3520 0.088 Uiso 1 1 calc R . .
C46 C 0.1887(6) 0.5931(4) 0.0325(6) 0.058(3) Uani 1 1 d . . .
H46 H 0.1331 0.5937 -0.0110 0.070 Uiso 1 1 calc R . .
C47 C 0.2574(10) 0.6339(5) 0.0103(8) 0.092(4) Uani 1 1 d . . .
H47A H 0.3101 0.6343 0.0560 0.111 Uiso 1 1 calc R . .
H47B H 0.2235 0.6638 0.0146 0.111 Uiso 1 1 calc R . .
C48 C 0.2980(15) 0.6285(8) -0.0898(11) 0.134(7) Uani 1 1 d . . .
H48A H 0.2456 0.6296 -0.1357 0.161 Uiso 1 1 calc R . .
H48B H 0.3411 0.6546 -0.1022 0.161 Uiso 1 1 calc R . .
C49 C 0.3505(12) 0.5832(11) -0.0986(11) 0.150(8) Uani 1 1 d . . .
H49A H 0.4065 0.5833 -0.0568 0.180 Uiso 1 1 calc R . .
H49B H 0.3725 0.5798 -0.1621 0.180 Uiso 1 1 calc R . .
C50 C 0.2850(13) 0.5404(7) -0.0745(10) 0.121(6) Uani 1 1 d . . .
H50A H 0.2325 0.5382 -0.1202 0.145 Uiso 1 1 calc R . .
H50B H 0.3218 0.5113 -0.0773 0.145 Uiso 1 1 calc R . .
C51 C 0.2454(10) 0.5458(5) 0.0209(8) 0.086(4) Uani 1 1 d . . .
H51A H 0.2979 0.5448 0.0668 0.103 Uiso 1 1 calc R . .
H51B H 0.2031 0.5194 0.0332 0.103 Uiso 1 1 calc R . .
C52 C -0.1933(10) 0.5520(7) 0.0249(16) 0.156(8) Uani 1 1 d . . .
H52A H -0.2158 0.5526 0.0878 0.234 Uiso 1 1 calc R . .
H52B H -0.2191 0.5248 -0.0071 0.234 Uiso 1 1 calc R . .
H52C H -0.2140 0.5802 -0.0072 0.234 Uiso 1 1 calc R . .
C53 C -0.0188(17) 0.5368(8) -0.0945(10) 0.179(11) Uani 1 1 d . . .
H53A H -0.0701 0.5449 -0.1378 0.269 Uiso 1 1 calc R . .
H53B H -0.0036 0.5038 -0.1007 0.269 Uiso 1 1 calc R . .
H53C H 0.0368 0.5554 -0.1076 0.269 Uiso 1 1 calc R . .
C54 C -0.0196(10) 0.4989(4) 0.1015(9) 0.092(4) Uani 1 1 d . . .
H54A H 0.0462 0.4912 0.0898 0.137 Uiso 1 1 calc R . .
H54B H -0.0595 0.4721 0.0873 0.137 Uiso 1 1 calc R . .
H54C H -0.0257 0.5074 0.1660 0.137 Uiso 1 1 calc R . .
C55 C 0.0320(11) 0.7033(5) 0.1006(13) 0.119(6) Uani 1 1 d . . .
H55A H 0.0154 0.7033 0.1653 0.178 Uiso 1 1 calc R . .
H55B H 0.0191 0.7339 0.0742 0.178 Uiso 1 1 calc R . .
H55C H 0.0990 0.6960 0.0955 0.178 Uiso 1 1 calc R . .
C56 C -0.0202(14) 0.6658(7) -0.0891(12) 0.154(8) Uani 1 1 d . . .
H56A H -0.0335 0.6980 -0.1066 0.230 Uiso 1 1 calc R . .
H56B H -0.0618 0.6450 -0.1244 0.230 Uiso 1 1 calc R . .
H56C H 0.0455 0.6585 -0.1019 0.230 Uiso 1 1 calc R . .
C57 C -0.1709(10) 0.6705(7) 0.0604(13) 0.143(7) Uani 1 1 d . . .
H57A H -0.2100 0.6450 0.0365 0.214 Uiso 1 1 calc R . .
H57B H -0.1900 0.6994 0.0301 0.214 Uiso 1 1 calc R . .
H57C H -0.1791 0.6734 0.1265 0.214 Uiso 1 1 calc R . .
C58 C 0.3010(5) 0.6414(3) 0.3988(5) 0.0364(17) Uani 1 1 d . . .
C59 C 0.1836(7) 0.6237(3) 0.5181(6) 0.048(2) Uani 1 1 d . . .
H59 H 0.2297 0.6410 0.5581 0.057 Uiso 1 1 calc R . .
C60 C 0.1770(7) 0.5752(4) 0.5529(7) 0.065(3) Uani 1 1 d . . .
H60A H 0.2400 0.5606 0.5530 0.078 Uiso 1 1 calc R . .
H60B H 0.1346 0.5569 0.5118 0.078 Uiso 1 1 calc R . .
C61 C 0.1375(10) 0.5745(5) 0.6545(7) 0.090(4) Uani 1 1 d . . .
H61A H 0.1334 0.5422 0.6766 0.108 Uiso 1 1 calc R . .
H61B H 0.1810 0.5917 0.6963 0.108 Uiso 1 1 calc R . .
C62 C 0.0406(10) 0.5968(5) 0.6548(9) 0.092(4) Uani 1 1 d . . .
H62A H 0.0164 0.5968 0.7178 0.110 Uiso 1 1 calc R . .
H62B H -0.0037 0.5790 0.6150 0.110 Uiso 1 1 calc R . .
C63 C 0.0487(10) 0.6466(5) 0.6197(10) 0.098(4) Uani 1 1 d . . .
H63A H 0.0900 0.6647 0.6621 0.118 Uiso 1 1 calc R . .
H63B H -0.0143 0.6613 0.6183 0.118 Uiso 1 1 calc R . .
C64 C 0.0900(7) 0.6479(4) 0.5210(8) 0.067(3) Uani 1 1 d . . .
H64A H 0.0452 0.6328 0.4773 0.080 Uiso 1 1 calc R . .
H64B H 0.0976 0.6805 0.5016 0.080 Uiso 1 1 calc R . .
C65 C 0.4199(6) 0.6490(4) 0.2770(7) 0.057(2) Uani 1 1 d . . .
H65 H 0.4620 0.6560 0.3312 0.068 Uiso 1 1 calc R . .
C66 C 0.4116(8) 0.6930(4) 0.2169(8) 0.077(3) Uani 1 1 d . . .
H66A H 0.3876 0.7190 0.2538 0.092 Uiso 1 1 calc R . .
H66B H 0.3666 0.6874 0.1652 0.092 Uiso 1 1 calc R . .
C67 C 0.5113(11) 0.7060(6) 0.1788(11) 0.115(5) Uani 1 1 d . . .
H67A H 0.5059 0.7343 0.1405 0.137 Uiso 1 1 calc R . .
H67B H 0.5560 0.7124 0.2304 0.137 Uiso 1 1 calc R . .
C68 C 0.5477(11) 0.6659(8) 0.1216(13) 0.130(7) Uani 1 1 d . . .
H68A H 0.6092 0.6744 0.0960 0.155 Uiso 1 1 calc R . .
H68B H 0.5031 0.6597 0.0698 0.155 Uiso 1 1 calc R . .
C69 C 0.5592(9) 0.6221(7) 0.1805(12) 0.114(5) Uani 1 1 d . . .
H69A H 0.5821 0.5963 0.1423 0.137 Uiso 1 1 calc R . .
H69B H 0.6063 0.6277 0.2303 0.137 Uiso 1 1 calc R . .
C70 C 0.4650(7) 0.6086(4) 0.2216(9) 0.076(3) Uani 1 1 d . . .
H70A H 0.4748 0.5816 0.2626 0.091 Uiso 1 1 calc R . .
H70B H 0.4207 0.5991 0.1716 0.091 Uiso 1 1 calc R . .
C71 C 0.2882(11) 0.7471(5) 0.5849(9) 0.097(4) Uani 1 1 d . . .
H71A H 0.2193 0.7472 0.5859 0.145 Uiso 1 1 calc R . .
H71B H 0.3120 0.7782 0.6000 0.145 Uiso 1 1 calc R . .
H71C H 0.3130 0.7249 0.6301 0.145 Uiso 1 1 calc R . .
C72 C 0.4334(9) 0.7677(4) 0.4374(10) 0.095(4) Uani 1 1 d . . .
H72A H 0.4806 0.7658 0.4874 0.142 Uiso 1 1 calc R . .
H72B H 0.4128 0.7999 0.4300 0.142 Uiso 1 1 calc R . .
H72C H 0.4610 0.7569 0.3804 0.142 Uiso 1 1 calc R . .
C73 C 0.2267(7) 0.7406(4) 0.3779(10) 0.089(4) Uani 1 1 d . . .
H73A H 0.2375 0.7227 0.3222 0.134 Uiso 1 1 calc R . .
H73B H 0.2240 0.7737 0.3626 0.134 Uiso 1 1 calc R . .
H73C H 0.1671 0.7311 0.4043 0.134 Uiso 1 1 calc R . .
C74 C 0.4650(9) 0.5816(5) 0.4947(9) 0.094(4) Uani 1 1 d . . .
H74A H 0.4060 0.5644 0.5002 0.141 Uiso 1 1 calc R . .
H74B H 0.5141 0.5671 0.5334 0.141 Uiso 1 1 calc R . .
H74C H 0.4842 0.5812 0.4307 0.141 Uiso 1 1 calc R . .
C75 C 0.5643(8) 0.6749(5) 0.5257(11) 0.104(5) Uani 1 1 d . . .
H75A H 0.5734 0.6854 0.4627 0.156 Uiso 1 1 calc R . .
H75B H 0.6161 0.6543 0.5444 0.156 Uiso 1 1 calc R . .
H75C H 0.5633 0.7017 0.5667 0.156 Uiso 1 1 calc R . .
C76 C 0.4146(10) 0.6410(6) 0.6580(9) 0.112(5) Uani 1 1 d . . .
H76A H 0.4071 0.6728 0.6803 0.168 Uiso 1 1 calc R . .
H76B H 0.4645 0.6255 0.6941 0.168 Uiso 1 1 calc R . .
H76C H 0.3554 0.6241 0.6644 0.168 Uiso 1 1 calc R . .
O1 O 0.740(2) 0.3239(13) 0.848(3) 0.59(6) Uani 1 1 d D . .
C78 C 0.711(3) 0.368(2) 0.804(2) 0.68(10) Uani 1 1 d D . .
H78A H 0.6495 0.3786 0.8263 0.817 Uiso 1 1 calc R . .
H78B H 0.7064 0.3646 0.7365 0.817 Uiso 1 1 calc R . .
C79 C 0.790(3) 0.4028(11) 0.832(3) 0.32(3) Uani 1 1 d D . .
H79A H 0.8297 0.4097 0.7788 0.386 Uiso 1 1 calc R . .
H79B H 0.7626 0.4321 0.8537 0.386 Uiso 1 1 calc R . .
C80 C 0.850(2) 0.380(2) 0.909(2) 0.36(4) Uani 1 1 d D . .
H80A H 0.8391 0.3958 0.9683 0.431 Uiso 1 1 calc R . .
H80B H 0.9180 0.3826 0.8958 0.431 Uiso 1 1 calc R . .
C81 C 0.820(4) 0.3288(16) 0.914(3) 0.35(4) Uani 1 1 d D . .
H81A H 0.8725 0.3082 0.8966 0.421 Uiso 1 1 calc R . .
H81B H 0.8008 0.3206 0.9764 0.421 Uiso 1 1 calc R . .
O2 O 0.6314(14) 0.5962(17) 0.8289(17) 0.53(5) Uani 1 1 d D . .
C82 C 0.676(3) 0.5729(12) 0.751(3) 0.48(6) Uani 1 1 d D . .
H82A H 0.6274 0.5630 0.7050 0.579 Uiso 1 1 calc R . .
H82B H 0.7115 0.5453 0.7722 0.579 Uiso 1 1 calc R . .
C83 C 0.7420(19) 0.6094(18) 0.7105(19) 0.42(6) Uani 1 1 d D . .
H83A H 0.8084 0.5999 0.7207 0.499 Uiso 1 1 calc R . .
H83B H 0.7296 0.6124 0.6438 0.499 Uiso 1 1 calc R . .
C84 C 0.724(3) 0.6559(12) 0.758(3) 0.38(4) Uani 1 1 d D . .
H84A H 0.7840 0.6705 0.7782 0.451 Uiso 1 1 calc R . .
H84B H 0.6896 0.6774 0.7165 0.451 Uiso 1 1 calc R . .
C85 C 0.664(3) 0.6444(16) 0.841(3) 0.56(8) Uani 1 1 d D . .
H85A H 0.7026 0.6473 0.8987 0.669 Uiso 1 1 calc R . .
H85B H 0.6101 0.6658 0.8445 0.669 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'
Si Si 0.0817 0.0704 '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
N4 Yb1 N2 140.2(3) . . ?
N4 Yb1 N5 57.7(2) . . ?
N2 Yb1 N5 105.1(2) . . ?
N4 Yb1 N1 104.8(3) . . ?
N2 Yb1 N1 57.0(2) . . ?
N5 Yb1 N1 131.2(2) . . ?
N4 Yb1 S2 102.3(2) . . ?
N2 Yb1 S2 114.24(19) . . ?
N5 Yb1 S2 90.43(18) . . ?
N1 Yb1 S2 138.04(18) . . ?
N4 Yb1 S1 111.8(2) . . ?
N2 Yb1 S1 104.74(19) . . ?
N5 Yb1 S1 135.29(18) . . ?
N1 Yb1 S1 93.07(19) . . ?
S2 Yb1 S1 46.79(7) . . ?
N4 Yb1 C20 28.9(3) . . ?
N2 Yb1 C20 127.4(2) . . ?
N5 Yb1 C20 28.9(2) . . ?
N1 Yb1 C20 123.1(3) . . ?
S2 Yb1 C20 95.4(2) . . ?
S1 Yb1 C20 126.44(19) . . ?
N4 Yb1 C1 127.0(3) . . ?
N2 Yb1 C1 29.0(2) . . ?
N5 Yb1 C1 123.6(2) . . ?
N1 Yb1 C1 28.2(2) . . ?
S2 Yb1 C1 129.33(18) . . ?
S1 Yb1 C1 97.94(18) . . ?
C20 Yb1 C1 133.1(2) . . ?
N7 Yb2 N10 131.4(3) . . ?
N7 Yb2 N8 57.3(2) . . ?
N10 Yb2 N8 104.4(2) . . ?
N7 Yb2 N11 104.9(3) . . ?
N10 Yb2 N11 58.0(2) . . ?
N8 Yb2 N11 139.9(3) . . ?
N7 Yb2 S2 137.63(18) . . ?
N10 Yb2 S2 90.6(2) . . ?
N8 Yb2 S2 114.1(2) . . ?
N11 Yb2 S2 102.62(19) . . ?
N7 Yb2 S1 92.51(18) . . ?
N10 Yb2 S1 135.82(19) . . ?
N8 Yb2 S1 104.42(19) . . ?
N11 Yb2 S1 112.55(19) . . ?
S2 Yb2 S1 46.86(8) . . ?
N7 Yb2 C39 29.0(3) . . ?
N10 Yb2 C39 123.3(2) . . ?
N8 Yb2 C39 28.5(2) . . ?
N11 Yb2 C39 127.7(3) . . ?
S2 Yb2 C39 128.31(19) . . ?
S1 Yb2 C39 97.08(18) . . ?
N7 Yb2 C58 122.6(2) . . ?
N10 Yb2 C58 29.7(2) . . ?
N8 Yb2 C58 127.0(2) . . ?
N11 Yb2 C58 28.4(2) . . ?
S2 Yb2 C58 96.20(18) . . ?
S1 Yb2 C58 127.33(17) . . ?
C39 Yb2 C58 133.2(2) . . ?
S2 S1 Yb2 65.96(9) . . ?
S2 S1 Yb1 66.12(9) . . ?
Yb2 S1 Yb1 132.03(10) . . ?
S1 S2 Yb2 67.18(9) . . ?
S1 S2 Yb1 67.09(9) . . ?
Yb2 S2 Yb1 134.21(11) . . ?
N3 Si1 C15 110.0(6) . . ?
N3 Si1 C14 109.1(5) . . ?
C15 Si1 C14 109.1(8) . . ?
N3 Si1 C16 113.2(5) . . ?
C15 Si1 C16 107.6(7) . . ?
C14 Si1 C16 107.8(7) . . ?
N3 Si2 C17 112.6(5) . . ?
N3 Si2 C19 111.7(6) . . ?
C17 Si2 C19 107.5(7) . . ?
N3 Si2 C18 109.2(5) . . ?
C17 Si2 C18 106.8(6) . . ?
C19 Si2 C18 108.9(7) . . ?
N6 Si3 C33 109.6(5) . . ?
N6 Si3 C35 111.7(7) . . ?
C33 Si3 C35 111.2(9) . . ?
N6 Si3 C34 111.7(6) . . ?
C33 Si3 C34 107.7(9) . . ?
C35 Si3 C34 104.8(9) . . ?
N6 Si4 C36 111.4(6) . . ?
N6 Si4 C38 108.9(5) . . ?
C36 Si4 C38 107.6(7) . . ?
N6 Si4 C37 110.7(6) . . ?
C36 Si4 C37 108.1(7) . . ?
C38 Si4 C37 110.1(7) . . ?
N9 Si5 C54 109.4(4) . . ?
N9 Si5 C53 113.1(7) . . ?
C54 Si5 C53 108.3(9) . . ?
N9 Si5 C52 110.0(7) . . ?
C54 Si5 C52 108.4(8) . . ?
C53 Si5 C52 107.5(10) . . ?
N9 Si6 C56 111.1(7) . . ?
N9 Si6 C55 110.9(5) . . ?
C56 Si6 C55 107.6(9) . . ?
N9 Si6 C57 110.7(7) . . ?
C56 Si6 C57 109.2(8) . . ?
C55 Si6 C57 107.2(8) . . ?
N12 Si7 C72 111.7(5) . . ?
N12 Si7 C71 110.2(5) . . ?
C72 Si7 C71 107.3(6) . . ?
N12 Si7 C73 108.4(5) . . ?
C72 Si7 C73 110.1(6) . . ?
C71 Si7 C73 109.1(6) . . ?
N12 Si8 C74 110.6(4) . . ?
N12 Si8 C75 111.4(5) . . ?
C74 Si8 C75 109.2(7) . . ?
N12 Si8 C76 111.0(5) . . ?
C74 Si8 C76 107.7(7) . . ?
C75 Si8 C76 106.8(7) . . ?
C1 N1 C2 122.8(7) . . ?
C1 N1 Yb1 94.1(5) . . ?
C2 N1 Yb1 141.1(6) . . ?
C1 N2 C8 122.6(7) . . ?
C1 N2 Yb1 93.6(5) . . ?
C8 N2 Yb1 141.6(6) . . ?
C1 N3 Si2 116.4(6) . . ?
C1 N3 Si1 119.1(5) . . ?
Si2 N3 Si1 124.4(4) . . ?
C20 N4 C27 123.0(8) . . ?
C20 N4 Yb1 93.6(5) . . ?
C27 N4 Yb1 141.1(6) . . ?
C20 N5 C21 122.9(7) . . ?
C20 N5 Yb1 93.2(5) . . ?
C21 N5 Yb1 141.3(5) . . ?
C20 N6 Si3 120.1(6) . . ?
C20 N6 Si4 115.0(6) . . ?
Si3 N6 Si4 124.9(5) . . ?
C39 N7 C40 122.7(7) . . ?
C39 N7 Yb2 93.3(5) . . ?
C40 N7 Yb2 142.4(6) . . ?
C39 N8 C46 120.1(7) . . ?
C39 N8 Yb2 93.8(5) . . ?
C46 N8 Yb2 143.5(5) . . ?
C39 N9 Si5 118.1(6) . . ?
C39 N9 Si6 116.8(6) . . ?
Si5 N9 Si6 125.1(4) . . ?
C58 N10 C65 121.5(7) . . ?
C58 N10 Yb2 92.7(5) . . ?
C65 N10 Yb2 144.6(6) . . ?
C58 N11 C59 123.2(7) . . ?
C58 N11 Yb2 93.9(5) . . ?
C59 N11 Yb2 141.4(5) . . ?
C58 N12 Si7 115.5(5) . . ?
C58 N12 Si8 118.9(5) . . ?
Si7 N12 Si8 125.6(4) . . ?
N1 C1 N2 114.7(7) . . ?
N1 C1 N3 123.5(8) . . ?
N2 C1 N3 121.8(7) . . ?
N1 C1 Yb1 57.7(4) . . ?
N2 C1 Yb1 57.5(4) . . ?
N3 C1 Yb1 173.0(6) . . ?
N1 C2 C7 111.8(8) . . ?
N1 C2 C3 110.2(8) . . ?
C7 C2 C3 110.2(9) . . ?
N1 C2 H2 108.2 . . ?
C7 C2 H2 108.2 . . ?
C3 C2 H2 108.2 . . ?
C2 C3 C4 111.2(10) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 110.0(11) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 C6 112.9(12) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 109.3(11) . . ?
C7 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C2 C7 C6 114.3(10) . . ?
C2 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C2 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N2 C8 C13 110.0(8) . . ?
N2 C8 C9 109.4(8) . . ?
C13 C8 C9 107.8(9) . . ?
N2 C8 H8 109.9 . . ?
C13 C8 H8 109.9 . . ?
C9 C8 H8 109.9 . . ?
C10 C9 C8 106.8(11) . . ?
C10 C9 H9A 110.4 . . ?
C8 C9 H9A 110.4 . . ?
C10 C9 H9B 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C11 C10 C9 111.2(12) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 110.1(12) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 C13 111.4(13) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C8 C13 C12 109.9(10) . . ?
C8 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C8 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 N5 115.0(7) . . ?
N4 C20 N6 122.9(8) . . ?
N5 C20 N6 122.1(8) . . ?
N4 C20 Yb1 57.5(4) . . ?
N5 C20 Yb1 57.8(4) . . ?
N6 C20 Yb1 174.1(6) . . ?
N5 C21 C26 112.0(8) . . ?
N5 C21 C22 110.6(7) . . ?
C26 C21 C22 109.7(8) . . ?
N5 C21 H21 108.2 . . ?
C26 C21 H21 108.2 . . ?
C22 C21 H21 108.2 . . ?
C23 C22 C21 111.0(9) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 111.6(11) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 108.7(12) . . ?
C23 C24 H24A 110.0 . . ?
C25 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
C25 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
C24 C25 C26 108.9(10) . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C21 C26 C25 112.1(10) . . ?
C21 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C21 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 N4 110.8(9) . . ?
C28 C27 C32 110.5(10) . . ?
N4 C27 C32 109.7(8) . . ?
C28 C27 H27 108.6 . . ?
N4 C27 H27 108.6 . . ?
C32 C27 H27 108.6 . . ?
C27 C28 C29 112.6(11) . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 113.0(13) . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C31 112.0(13) . . ?
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 . . ?
C30 C31 C32 111.3(12) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C27 C32 C31 113.0(11) . . ?
C27 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C27 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 N7 114.7(7) . . ?
N8 C39 N9 123.4(8) . . ?
N7 C39 N9 121.8(8) . . ?
N8 C39 Yb2 57.7(4) . . ?
N7 C39 Yb2 57.7(4) . . ?
N9 C39 Yb2 175.1(6) . . ?
N7 C40 C45 114.3(8) . . ?
N7 C40 C41 108.8(7) . . ?
C45 C40 C41 110.5(9) . . ?
N7 C40 H40 107.7 . . ?
C45 C40 H40 107.7 . . ?
C41 C40 H40 107.7 . . ?
C42 C41 C40 113.5(10) . . ?
C42 C41 H41A 108.9 . . ?
C40 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C43 C42 C41 108.0(12) . . ?
C43 C42 H42A 110.1 . . ?
C41 C42 H42A 110.1 . . ?
C43 C42 H42B 110.1 . . ?
C41 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C44 C43 C42 113.5(13) . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 C45 113.5(12) . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C40 C45 C44 112.1(11) . . ?
C40 C45 H45A 109.2 . . ?
C44 C45 H45A 109.2 . . ?
C40 C45 H45B 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
N8 C46 C47 110.4(9) . . ?
N8 C46 C51 109.2(8) . . ?
C47 C46 C51 107.5(9) . . ?
N8 C46 H46 109.9 . . ?
C47 C46 H46 109.9 . . ?
C51 C46 H46 109.9 . . ?
C46 C47 C48 111.0(12) . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C49 C48 C47 110.8(14) . . ?
C49 C48 H48A 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C48 C49 C50 111.0(13) . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C51 C50 C49 110.7(14) . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C50 C51 C46 112.6(11) . . ?
C50 C51 H51A 109.1 . . ?
C46 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
C46 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si6 C55 H55A 109.5 . . ?
Si6 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si6 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si6 C57 H57A 109.5 . . ?
Si6 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si6 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N11 C58 N10 115.1(7) . . ?
N11 C58 N12 122.2(7) . . ?
N10 C58 N12 122.6(7) . . ?
N11 C58 Yb2 57.7(4) . . ?
N10 C58 Yb2 57.6(4) . . ?
N12 C58 Yb2 176.1(5) . . ?
C60 C59 C64 111.2(8) . . ?
C60 C59 N11 108.6(7) . . ?
C64 C59 N11 111.5(7) . . ?
C60 C59 H59 108.5 . . ?
C64 C59 H59 108.5 . . ?
N11 C59 H59 108.5 . . ?
C59 C60 C61 110.7(9) . . ?
C59 C60 H60A 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
C62 C61 C60 109.8(10) . . ?
C62 C61 H61A 109.7 . . ?
C60 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
C60 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C61 C62 C63 108.7(11) . . ?
C61 C62 H62A 110.0 . . ?
C63 C62 H62A 110.0 . . ?
C61 C62 H62B 110.0 . . ?
C63 C62 H62B 110.0 . . ?
H62A C62 H62B 108.3 . . ?
C62 C63 C64 111.2(10) . . ?
C62 C63 H63A 109.4 . . ?
C64 C63 H63A 109.4 . . ?
C62 C63 H63B 109.4 . . ?
C64 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C59 C64 C63 111.6(9) . . ?
C59 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C59 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
N10 C65 C66 112.9(8) . . ?
N10 C65 C70 108.5(8) . . ?
C66 C65 C70 110.1(9) . . ?
N10 C65 H65 108.4 . . ?
C66 C65 H65 108.4 . . ?
C70 C65 H65 108.4 . . ?
C65 C66 C67 109.9(11) . . ?
C65 C66 H66A 109.7 . . ?
C67 C66 H66A 109.7 . . ?
C65 C66 H66B 109.7 . . ?
C67 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C68 C67 C66 109.5(12) . . ?
C68 C67 H67A 109.8 . . ?
C66 C67 H67A 109.8 . . ?
C68 C67 H67B 109.8 . . ?
C66 C67 H67B 109.8 . . ?
H67A C67 H67B 108.2 . . ?
C67 C68 C69 110.5(14) . . ?
C67 C68 H68A 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C70 C69 C68 110.4(12) . . ?
C70 C69 H69A 109.6 . . ?
C68 C69 H69A 109.6 . . ?
C70 C69 H69B 109.6 . . ?
C68 C69 H69B 109.6 . . ?
H69A C69 H69B 108.1 . . ?
C69 C70 C65 112.9(11) . . ?
C69 C70 H70A 109.0 . . ?
C65 C70 H70A 109.0 . . ?
C69 C70 H70B 109.0 . . ?
C65 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
Si7 C71 H71A 109.5 . . ?
Si7 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si7 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si7 C72 H72A 109.5 . . ?
Si7 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si7 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si7 C73 H73A 109.5 . . ?
Si7 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si7 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si8 C74 H74A 109.5 . . ?
Si8 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si8 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si8 C75 H75A 109.5 . . ?
Si8 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si8 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si8 C76 H76A 109.5 . . ?
Si8 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Si8 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C81 O1 C78 113.6(16) . . ?
O1 C78 C79 104.4(16) . . ?
O1 C78 H78A 110.9 . . ?
C79 C78 H78A 110.9 . . ?
O1 C78 H78B 110.9 . . ?
C79 C78 H78B 110.9 . . ?
H78A C78 H78B 108.9 . . ?
C80 C79 C78 107.7(16) . . ?
C80 C79 H79A 110.2 . . ?
C78 C79 H79A 110.2 . . ?
C80 C79 H79B 110.2 . . ?
C78 C79 H79B 110.2 . . ?
H79A C79 H79B 108.5 . . ?
C79 C80 C81 106.8(16) . . ?
C79 C80 H80A 110.4 . . ?
C81 C80 H80A 110.4 . . ?
C79 C80 H80B 110.4 . . ?
C81 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
O1 C81 C80 105.8(18) . . ?
O1 C81 H81A 110.6 . . ?
C80 C81 H81A 110.6 . . ?
O1 C81 H81B 110.6 . . ?
C80 C81 H81B 110.6 . . ?
H81A C81 H81B 108.7 . . ?
C82 O2 C85 112.6(17) . . ?
O2 C82 C83 105.2(19) . . ?
O2 C82 H82A 110.7 . . ?
C83 C82 H82A 110.7 . . ?
O2 C82 H82B 110.7 . . ?
C83 C82 H82B 110.7 . . ?
H82A C82 H82B 108.8 . . ?
C84 C83 C82 108.0(17) . . ?
C84 C83 H83A 110.1 . . ?
C82 C83 H83A 110.1 . . ?
C84 C83 H83B 110.1 . . ?
C82 C83 H83B 110.1 . . ?
H83A C83 H83B 108.4 . . ?
C85 C84 C83 105.9(17) . . ?
C85 C84 H84A 110.6 . . ?
C83 C84 H84A 110.6 . . ?
C85 C84 H84B 110.6 . . ?
C83 C84 H84B 110.6 . . ?
H84A C84 H84B 108.7 . . ?
O2 C85 C84 106.6(18) . . ?
O2 C85 H85A 110.4 . . ?
C84 C85 H85A 110.4 . . ?
O2 C85 H85B 110.4 . . ?
C84 C85 H85B 110.4 . . ?
H85A C85 H85B 108.6 . . ?
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 N4 2.297(7) . ?
Yb1 N2 2.299(6) . ?
Yb1 N5 2.304(7) . ?
Yb1 N1 2.306(6) . ?
Yb1 S2 2.652(3) . ?
Yb1 S1 2.671(3) . ?
Yb1 C20 2.718(8) . ?
Yb1 C1 2.721(8) . ?
Yb2 N7 2.292(7) . ?
Yb2 N10 2.293(7) . ?
Yb2 N8 2.295(7) . ?
Yb2 N11 2.297(6) . ?
Yb2 S2 2.645(3) . ?
Yb2 S1 2.670(3) . ?
Yb2 C39 2.709(8) . ?
Yb2 C58 2.711(8) . ?
S1 S2 2.114(3) . ?
Si1 N3 1.754(7) . ?
Si1 C15 1.816(13) . ?
Si1 C14 1.873(12) . ?
Si1 C16 1.885(12) . ?
Si2 N3 1.753(7) . ?
Si2 C17 1.844(12) . ?
Si2 C19 1.852(14) . ?
Si2 C18 1.855(12) . ?
Si3 N6 1.755(9) . ?
Si3 C33 1.842(15) . ?
Si3 C35 1.874(16) . ?
Si3 C34 1.875(14) . ?
Si4 N6 1.758(9) . ?
Si4 C36 1.859(14) . ?
Si4 C38 1.870(15) . ?
Si4 C37 1.892(12) . ?
Si5 N9 1.739(8) . ?
Si5 C54 1.833(13) . ?
Si5 C53 1.870(16) . ?
Si5 C52 1.899(14) . ?
Si6 N9 1.750(8) . ?
Si6 C56 1.841(16) . ?
Si6 C55 1.858(15) . ?
Si6 C57 1.887(15) . ?
Si7 N12 1.749(8) . ?
Si7 C72 1.868(12) . ?
Si7 C71 1.879(12) . ?
Si7 C73 1.886(12) . ?
Si8 N12 1.757(7) . ?
Si8 C74 1.813(13) . ?
Si8 C75 1.874(12) . ?
Si8 C76 1.874(14) . ?
N1 C1 1.290(10) . ?
N1 C2 1.473(11) . ?
N2 C1 1.320(10) . ?
N2 C8 1.463(10) . ?
N3 C1 1.434(10) . ?
N4 C20 1.316(11) . ?
N4 C27 1.487(11) . ?
N5 C20 1.317(10) . ?
N5 C21 1.456(10) . ?
N6 C20 1.430(11) . ?
N7 C39 1.317(11) . ?
N7 C40 1.466(11) . ?
N8 C39 1.295(11) . ?
N8 C46 1.471(11) . ?
N9 C39 1.453(10) . ?
N10 C58 1.345(10) . ?
N10 C65 1.457(11) . ?
N11 C58 1.292(10) . ?
N11 C59 1.487(11) . ?
N12 C58 1.435(10) . ?
C2 C7 1.512(15) . ?
C2 C3 1.520(14) . ?
C2 H2 0.9800 . ?
C3 C4 1.571(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.51(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.53(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.521(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.480(16) . ?
C8 C9 1.581(14) . ?
C8 H8 0.9800 . ?
C9 C10 1.574(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.49(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.45(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.579(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C26 1.513(13) . ?
C21 C22 1.517(14) . ?
C21 H21 0.9800 . ?
C22 C23 1.493(14) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.503(19) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.535(18) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.539(15) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.471(16) . ?
C27 C32 1.496(16) . ?
C27 H27 0.9800 . ?
C28 C29 1.527(16) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.43(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.51(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.528(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 C45 1.480(14) . ?
C40 C41 1.538(14) . ?
C40 H40 0.9800 . ?
C41 C42 1.529(15) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.52(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.47(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.510(16) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.538(16) . ?
C46 C51 1.564(16) . ?
C46 H46 0.9800 . ?
C47 C48 1.561(19) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.48(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.56(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.493(17) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C59 C60 1.463(14) . ?
C59 C64 1.474(13) . ?
C59 H59 0.9800 . ?
C60 C61 1.568(13) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.489(17) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.502(18) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.539(15) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.515(15) . ?
C65 C70 1.533(15) . ?
C65 H65 0.9800 . ?
C66 C67 1.549(16) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.49(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.51(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.500(16) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
O1 C81 1.45(2) . ?
O1 C78 1.45(2) . ?
C78 C79 1.522(19) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.509(19) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 C81 1.51(2) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
O2 C82 1.44(2) . ?
O2 C85 1.45(2) . ?
C82 C83 1.51(2) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.51(2) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 C85 1.50(2) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
