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#$Date: 2019-11-24 11:39:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/87/4088784.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_4088784
loop_
_publ_author_name
'Selikhov, Alexander N.'
'Mahrova, Tatyana V.'
'Cherkasov, Anton V.'
'Fukin, Georgy K.'
'Kirillov, Evgueni'
'Alvarez Lamsfus, Carlos'
'Maron, Laurent'
'Trifonov, Alexander A.'
_publ_section_title
;
 Yb(II) Triple-Decker Complex with the μ-Bridging Naphthalene Dianion
 [CpBn5Yb(DME)]2(μ-η4:η4-C10H8). Oxidative Substitution of [C10H8]2--
 by 1,4-Diphenylbuta-1,3-diene and P4 and Protonolysis of the Yb--C10H8
 Bond by PhPH2
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2401
_journal_paper_doi               10.1021/acs.organomet.6b00428
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C84 H80 O2 Yb, 0.5(C4 H10 O2)'
_chemical_formula_sum            'C86 H85 O3 Yb'
_chemical_formula_weight         1339.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.8680(10)
_cell_angle_beta                 84.4440(10)
_cell_angle_gamma                74.3150(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2669(3)
_cell_length_b                   15.7691(4)
_cell_length_c                   21.4030(6)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      2.18
_cell_volume                     3279.64(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34684
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.730
_diffrn_reflns_theta_min         1.358
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/2'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       prism
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.858
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         16794
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0424P)²+2.0008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15356
_reflns_number_total             16794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00428_si_001.cif
_cod_data_source_block           ybcpbndme
_cod_database_code               4088784
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.641
_shelx_estimated_absorpt_t_max   0.820
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.37746(2) 0.26505(2) 0.22543(2) 0.01814(3) Uani 1 1 d . . . . .
C1 C 0.4336(2) 0.08312(14) 0.22647(11) 0.0208(4) Uani 1 1 d . . . . .
C2 C 0.5387(2) 0.11343(14) 0.18841(11) 0.0199(4) Uani 1 1 d . . . . .
C3 C 0.6182(2) 0.13964(14) 0.22891(10) 0.0190(4) Uani 1 1 d . . . . .
C4 C 0.5616(2) 0.12537(14) 0.29230(11) 0.0201(4) Uani 1 1 d . . . . .
C5 C 0.4475(2) 0.09102(14) 0.29041(11) 0.0213(4) Uani 1 1 d . . . . .
C6 C 0.3263(2) 0.04863(15) 0.20246(12) 0.0251(5) Uani 1 1 d D . . . .
H6A H 0.3349 0.0574 0.1554 0.030 Uiso 0.568(2) 1 calc R U P A 1
H6B H 0.2360 0.0852 0.2149 0.030 Uiso 0.568(2) 1 calc R U P A 1
H6C H 0.2400 0.0707 0.2266 0.030 Uiso 0.432(2) 1 calc R U P A 2
H6D H 0.3133 0.0762 0.1575 0.030 Uiso 0.432(2) 1 calc R U P A 2
C7 C 0.3324(3) -0.05090(14) 0.22699(16) 0.0257(10) Uani 0.568(2) 1 d DG . P A 1
C8 C 0.4230(3) -0.11815(19) 0.19893(14) 0.0311(8) Uani 0.568(2) 1 d G . P A 1
H8A H 0.4824 -0.1034 0.1644 0.037 Uiso 0.568(2) 1 calc R U P A 1
C9 C 0.4265(3) -0.20693(16) 0.22146(18) 0.0403(10) Uani 0.568(2) 1 d G . P A 1
H9A H 0.4884 -0.2529 0.2023 0.048 Uiso 0.568(2) 1 calc R U P A 1
C10 C 0.3396(3) -0.22846(14) 0.27205(18) 0.0457(11) Uani 0.568(2) 1 d G . P A 1
H10A H 0.3420 -0.2891 0.2874 0.055 Uiso 0.568(2) 1 calc R U P A 1
C11 C 0.2490(3) -0.16121(19) 0.30011(15) 0.0396(9) Uani 0.568(2) 1 d G . P A 1
H11A H 0.1896 -0.1759 0.3347 0.047 Uiso 0.568(2) 1 calc R U P A 1
C12 C 0.2455(3) -0.07243(17) 0.27758(15) 0.0319(8) Uani 0.568(2) 1 d G . P A 1
H12A H 0.1836 -0.0265 0.2968 0.038 Uiso 0.568(2) 1 calc R U P A 1
C7' C 0.3498(5) -0.05050(18) 0.2060(2) 0.0257(10) Uani 0.432(2) 1 d DG . P A 2
C8' C 0.4077(4) -0.0914(2) 0.15387(18) 0.0311(8) Uani 0.432(2) 1 d G . P A 2
H8'A H 0.4330 -0.0568 0.1160 0.037 Uiso 0.432(2) 1 calc R U P A 2
C9' C 0.4285(4) -0.1828(2) 0.1571(2) 0.0403(10) Uani 0.432(2) 1 d G . P A 2
H9'A H 0.4681 -0.2108 0.1215 0.048 Uiso 0.432(2) 1 calc R U P A 2
C10' C 0.3915(5) -0.23345(18) 0.2126(2) 0.0457(11) Uani 0.432(2) 1 d G . P A 2
H10B H 0.4057 -0.2960 0.2148 0.055 Uiso 0.432(2) 1 calc R U P A 2
C11' C 0.3337(5) -0.1926(3) 0.26472(19) 0.0396(9) Uani 0.432(2) 1 d G . P A 2
H11B H 0.3084 -0.2272 0.3026 0.047 Uiso 0.432(2) 1 calc R U P A 2
C12' C 0.3128(5) -0.1011(3) 0.26145(18) 0.0319(8) Uani 0.432(2) 1 d G . P A 2
H12B H 0.2733 -0.0732 0.2971 0.038 Uiso 0.432(2) 1 calc R U P A 2
C13 C 0.5639(2) 0.11242(15) 0.11799(11) 0.0210(4) Uani 1 1 d . . . . .
H13A H 0.6144 0.1574 0.1004 0.025 Uiso 1 1 calc R U . . .
H13B H 0.4752 0.1316 0.0982 0.025 Uiso 1 1 calc R U . . .
C14 C 0.64222(15) 0.02302(8) 0.09774(6) 0.0203(4) Uani 1 1 d G . . . .
C15 C 0.64015(15) 0.01302(9) 0.03463(6) 0.0251(5) Uani 1 1 d G . . . .
H15A H 0.5914 0.0609 0.0053 0.030 Uiso 1 1 calc R U . . .
C16 C 0.70936(17) -0.06697(10) 0.01437(5) 0.0311(5) Uani 1 1 d G . . . .
H16A H 0.7079 -0.0738 -0.0288 0.037 Uiso 1 1 calc R U . . .
C17 C 0.78065(17) -0.13696(8) 0.05722(7) 0.0323(6) Uani 1 1 d G . . . .
H17A H 0.8279 -0.1916 0.0434 0.039 Uiso 1 1 calc R U . . .
C18 C 0.78272(16) -0.12697(8) 0.12033(7) 0.0298(5) Uani 1 1 d G . . . .
H18A H 0.8314 -0.1748 0.1496 0.036 Uiso 1 1 calc R U . . .
C19 C 0.71350(16) -0.04698(10) 0.14059(5) 0.0247(5) Uani 1 1 d G . . . .
H19A H 0.7149 -0.0401 0.1837 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7428(2) 0.17445(14) 0.20949(11) 0.0206(4) Uani 1 1 d . . . . .
H20A H 0.7795 0.1833 0.2483 0.025 Uiso 1 1 calc R U . . .
H20B H 0.7145 0.2335 0.1826 0.025 Uiso 1 1 calc R U . . .
C21 C 0.85645(14) 0.11463(9) 0.17326(7) 0.0221(4) Uani 1 1 d G . . . .
C22 C 0.92841(16) 0.03221(10) 0.20353(6) 0.0277(5) Uani 1 1 d G . . . .
H22A H 0.9108 0.0143 0.2476 0.033 Uiso 1 1 calc R U . . .
C23 C 1.02617(16) -0.02395(9) 0.16935(8) 0.0353(6) Uani 1 1 d G . . . .
H23A H 1.0753 -0.0803 0.1900 0.042 Uiso 1 1 calc R U . . .
C24 C 1.05198(16) 0.00231(11) 0.10490(8) 0.0396(7) Uani 1 1 d G . . . .
H24A H 1.1188 -0.0361 0.0815 0.047 Uiso 1 1 calc R U . . .
C25 C 0.98002(18) 0.08473(12) 0.07463(6) 0.0377(6) Uani 1 1 d G . . . .
H25A H 0.9977 0.1027 0.0306 0.045 Uiso 1 1 calc R U . . .
C26 C 0.88226(16) 0.14090(9) 0.10881(7) 0.0283(5) Uani 1 1 d G . . . .
H26A H 0.8331 0.1972 0.0881 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6135(2) 0.13875(16) 0.35252(11) 0.0251(5) Uani 1 1 d . . . . .
H27A H 0.5479 0.1276 0.3880 0.030 Uiso 1 1 calc R U . . .
H27B H 0.6143 0.2022 0.3483 0.030 Uiso 1 1 calc R U . . .
C28 C 0.75499(14) 0.08109(10) 0.37127(8) 0.0251(5) Uani 1 1 d G . . . .
C29 C 0.79313(16) -0.00916(10) 0.36641(9) 0.0361(6) Uani 1 1 d G . . . .
H29A H 0.7336 -0.0349 0.3493 0.043 Uiso 1 1 calc R U . . .
C30 C 0.91841(18) -0.06169(9) 0.38655(10) 0.0432(7) Uani 1 1 d G . . . .
H30A H 0.9445 -0.1234 0.3832 0.052 Uiso 1 1 calc R U . . .
C31 C 1.00556(15) -0.02399(14) 0.41153(11) 0.0502(8) Uani 1 1 d G . . . .
H31A H 1.0912 -0.0599 0.4253 0.060 Uiso 1 1 calc R U . . .
C32 C 0.96742(18) 0.06626(14) 0.41638(11) 0.0554(9) Uani 1 1 d G . . . .
H32A H 1.0270 0.0920 0.4335 0.066 Uiso 1 1 calc R U . . .
C33 C 0.84214(19) 0.11880(10) 0.39625(10) 0.0405(7) Uani 1 1 d G . . . .
H33A H 0.8161 0.1805 0.3996 0.049 Uiso 1 1 calc R U . . .
C34 C 0.3699(2) 0.05494(15) 0.34791(12) 0.0250(5) Uani 1 1 d . . . . .
H34A H 0.2805 0.0542 0.3347 0.030 Uiso 1 1 calc R U . . .
H34B H 0.3535 0.0965 0.3792 0.030 Uiso 1 1 calc R U . . .
C35 C 0.43926(16) -0.03913(8) 0.38109(7) 0.0227(4) Uani 1 1 d G . . . .
C36 C 0.53498(16) -0.09811(10) 0.34810(6) 0.0243(5) Uani 1 1 d G . . . .
H36A H 0.5592 -0.0802 0.3048 0.029 Uiso 1 1 calc R U . . .
C37 C 0.59520(16) -0.18333(9) 0.37847(7) 0.0272(5) Uani 1 1 d G . . . .
H37A H 0.6606 -0.2236 0.3559 0.033 Uiso 1 1 calc R U . . .
C38 C 0.5597(2) -0.20958(9) 0.44184(7) 0.0412(7) Uani 1 1 d G . . . .
H38A H 0.6009 -0.2678 0.4626 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4640(2) -0.15060(12) 0.47484(6) 0.0503(9) Uani 1 1 d G . . . .
H39A H 0.4397 -0.1685 0.5181 0.060 Uiso 1 1 calc R U . . .
C40 C 0.40376(18) -0.06538(11) 0.44447(7) 0.0402(7) Uani 1 1 d G . . . .
H40A H 0.3383 -0.0251 0.4670 0.048 Uiso 1 1 calc R U . . .
C41 C 0.4511(2) 0.42218(14) 0.18959(11) 0.0194(4) Uani 1 1 d . . . . .
C42 C 0.3067(2) 0.44751(14) 0.19338(11) 0.0202(4) Uani 1 1 d . . . . .
C43 C 0.2619(2) 0.43165(14) 0.25821(11) 0.0201(4) Uani 1 1 d . . . . .
C44 C 0.3784(2) 0.39755(14) 0.29520(10) 0.0188(4) Uani 1 1 d . . . . .
C45 C 0.4953(2) 0.39181(14) 0.25225(10) 0.0184(4) Uani 1 1 d . . . . .
C46 C 0.5407(2) 0.42422(15) 0.12929(11) 0.0217(4) Uani 1 1 d . . . . .
H46A H 0.4812 0.4433 0.0929 0.026 Uiso 1 1 calc R U . . .
H46B H 0.5945 0.3624 0.1267 0.026 Uiso 1 1 calc R U . . .
C47 C 0.63979(13) 0.48411(9) 0.12040(8) 0.0227(4) Uani 1 1 d G . . . .
C48 C 0.77337(15) 0.44964(8) 0.09995(8) 0.0288(5) Uani 1 1 d G . . . .
H48A H 0.8035 0.3892 0.0934 0.035 Uiso 1 1 calc R U . . .
C49 C 0.86284(12) 0.50355(11) 0.08915(8) 0.0340(6) Uani 1 1 d G . . . .
H49A H 0.9541 0.4800 0.0752 0.041 Uiso 1 1 calc R U . . .
C50 C 0.81874(15) 0.59193(11) 0.09880(9) 0.0350(6) Uani 1 1 d G . . . .
H50A H 0.8799 0.6288 0.0914 0.042 Uiso 1 1 calc R U . . .
C51 C 0.68517(17) 0.62640(8) 0.11925(9) 0.0349(6) Uani 1 1 d G . . . .
H51A H 0.6550 0.6868 0.1258 0.042 Uiso 1 1 calc R U . . .
C52 C 0.59569(12) 0.57249(10) 0.13005(8) 0.0284(5) Uani 1 1 d G . . . .
H52A H 0.5044 0.5961 0.1440 0.034 Uiso 1 1 calc R U . . .
C53 C 0.2158(2) 0.49155(15) 0.13878(11) 0.0228(4) Uani 1 1 d . . . . .
H53A H 0.1205 0.4962 0.1543 0.027 Uiso 1 1 calc R U . . .
H53B H 0.2367 0.4527 0.1056 0.027 Uiso 1 1 calc R U . . .
C54 C 0.22928(18) 0.58478(8) 0.10852(7) 0.0244(5) Uani 1 1 d G . . . .
C55 C 0.2836(2) 0.59823(9) 0.04665(7) 0.0332(6) Uani 1 1 d G . . . .
H55A H 0.3129 0.5498 0.0234 0.040 Uiso 1 1 calc R U . . .
C56 C 0.2952(2) 0.68260(11) 0.01879(6) 0.0369(6) Uani 1 1 d G . . . .
H56A H 0.3323 0.6918 -0.0235 0.044 Uiso 1 1 calc R U . . .
C57 C 0.2524(2) 0.75352(9) 0.05279(9) 0.0457(8) Uani 1 1 d G . . . .
H57A H 0.2602 0.8112 0.0337 0.055 Uiso 1 1 calc R U . . .
C58 C 0.1980(3) 0.74007(9) 0.11466(9) 0.0612(11) Uani 1 1 d G . . . .
H58A H 0.1687 0.7885 0.1379 0.073 Uiso 1 1 calc R U . . .
C59 C 0.1865(2) 0.65570(11) 0.14253(7) 0.0440(8) Uani 1 1 d G . . . .
H59A H 0.1493 0.6465 0.1848 0.053 Uiso 1 1 calc R U . . .
C60 C 0.1146(2) 0.45248(15) 0.28271(11) 0.0230(4) Uani 1 1 d . . . . .
H60A H 0.1091 0.4194 0.3263 0.028 Uiso 1 1 calc R U . . .
H60B H 0.0625 0.4301 0.2556 0.028 Uiso 1 1 calc R U . . .
C61 C 0.04718(15) 0.55115(8) 0.28417(8) 0.0226(4) Uani 1 1 d G . . . .
C62 C 0.10575(15) 0.60096(11) 0.31510(9) 0.0380(6) Uani 1 1 d G . . . .
H62A H 0.1878 0.5735 0.3359 0.046 Uiso 1 1 calc R U . . .
C63 C 0.04424(18) 0.69094(11) 0.31564(10) 0.0467(8) Uani 1 1 d G . . . .
H63A H 0.0843 0.7250 0.3368 0.056 Uiso 1 1 calc R U . . .
C64 C -0.07583(17) 0.73111(8) 0.28525(10) 0.0383(6) Uani 1 1 d G . . . .
H64A H -0.1179 0.7926 0.2856 0.046 Uiso 1 1 calc R U . . .
C65 C -0.13440(14) 0.68130(10) 0.25432(8) 0.0335(6) Uani 1 1 d G . . . .
H65A H -0.2165 0.7087 0.2336 0.040 Uiso 1 1 calc R U . . .
C66 C -0.07289(15) 0.59132(10) 0.25378(8) 0.0265(5) Uani 1 1 d G . . . .
H66A H -0.1129 0.5573 0.2326 0.032 Uiso 1 1 calc R U . . .
C67 C 0.3859(2) 0.39001(15) 0.36639(11) 0.0211(4) Uani 1 1 d . . . . .
H67A H 0.3825 0.4499 0.3757 0.025 Uiso 1 1 calc R U . . .
H67B H 0.4758 0.3507 0.3782 0.025 Uiso 1 1 calc R U . . .
C68 C 0.27881(14) 0.35505(9) 0.41015(7) 0.0212(4) Uani 1 1 d G . . . .
C69 C 0.26726(16) 0.26956(9) 0.40889(7) 0.0282(5) Uani 1 1 d G . . . .
H69A H 0.3227 0.2346 0.3797 0.034 Uiso 1 1 calc R U . . .
C70 C 0.17459(18) 0.23528(9) 0.45039(9) 0.0362(6) Uani 1 1 d G . . . .
H70A H 0.1667 0.1768 0.4495 0.043 Uiso 1 1 calc R U . . .
C71 C 0.09346(16) 0.28649(11) 0.49315(8) 0.0362(6) Uani 1 1 d G . . . .
H71A H 0.0301 0.2631 0.5215 0.043 Uiso 1 1 calc R U . . .
C72 C 0.10501(16) 0.37198(10) 0.49441(7) 0.0309(5) Uani 1 1 d G . . . .
H72A H 0.0496 0.4070 0.5236 0.037 Uiso 1 1 calc R U . . .
C73 C 0.19769(16) 0.40626(8) 0.45291(7) 0.0266(5) Uani 1 1 d G . . . .
H73A H 0.2056 0.4647 0.4538 0.032 Uiso 1 1 calc R U . . .
C74 C 0.6395(2) 0.37303(14) 0.27173(10) 0.0196(4) Uani 1 1 d . . . . .
H74A H 0.7005 0.3716 0.2329 0.024 Uiso 1 1 calc R U . . .
H74B H 0.6639 0.3131 0.2977 0.024 Uiso 1 1 calc R U . . .
C75 C 0.66524(14) 0.44086(8) 0.30966(6) 0.0183(4) Uani 1 1 d G . . . .
C76 C 0.58683(12) 0.52858(9) 0.30229(6) 0.0215(4) Uani 1 1 d G . . . .
H76A H 0.5150 0.5473 0.2740 0.026 Uiso 1 1 calc R U . . .
C77 C 0.61354(14) 0.58893(7) 0.33625(7) 0.0250(5) Uani 1 1 d G . . . .
H77A H 0.5600 0.6489 0.3312 0.030 Uiso 1 1 calc R U . . .
C78 C 0.71865(15) 0.56156(9) 0.37758(7) 0.0265(5) Uani 1 1 d G . . . .
H78A H 0.7369 0.6028 0.4008 0.032 Uiso 1 1 calc R U . . .
C79 C 0.79706(13) 0.47384(10) 0.38495(7) 0.0257(5) Uani 1 1 d G . . . .
H79A H 0.8689 0.4551 0.4132 0.031 Uiso 1 1 calc R U . . .
C80 C 0.77035(13) 0.41349(7) 0.35099(7) 0.0219(4) Uani 1 1 d G . . . .
H80A H 0.8239 0.3535 0.3560 0.026 Uiso 1 1 calc R U . . .
O1 O 0.27818(18) 0.28707(11) 0.11748(8) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.14659(16) 0.24759(11) 0.22988(8) 0.0258(3) Uani 1 1 d . . . . .
C81 C 0.3385(3) 0.30264(18) 0.05473(12) 0.0338(6) Uani 1 1 d . . . . .
H81A H 0.2815 0.3560 0.0304 0.051 Uiso 1 1 calc R U . . .
H81B H 0.3467 0.2511 0.0334 0.051 Uiso 1 1 calc R U . . .
H81C H 0.4287 0.3114 0.0574 0.051 Uiso 1 1 calc R U . . .
C82 C 0.1509(3) 0.26602(18) 0.11631(13) 0.0327(6) Uani 1 1 d . . . . .
H82A H 0.1665 0.2019 0.1137 0.039 Uiso 1 1 calc R U . . .
H82B H 0.1024 0.3012 0.0785 0.039 Uiso 1 1 calc R U . . .
C83 C 0.0672(3) 0.28742(17) 0.17567(13) 0.0309(5) Uani 1 1 d . . . . .
H83A H 0.0369 0.3529 0.1743 0.037 Uiso 1 1 calc R U . . .
H83B H -0.0141 0.2642 0.1789 0.037 Uiso 1 1 calc R U . . .
C84 C 0.0655(3) 0.22636(19) 0.28526(14) 0.0341(6) Uani 1 1 d . . . . .
H84A H 0.0247 0.1791 0.2792 0.051 Uiso 1 1 calc R U . . .
H84B H -0.0063 0.2795 0.2926 0.051 Uiso 1 1 calc R U . . .
H84C H 0.1222 0.2059 0.3220 0.051 Uiso 1 1 calc R U . . .
O1S O 0.3524(2) 0.57324(18) 0.46231(11) 0.0528(6) Uani 1 1 d . . . . .
C1S C 0.2869(4) 0.6653(3) 0.4581(2) 0.0645(10) Uani 1 1 d . . . . .
H1SA H 0.2069 0.6794 0.4328 0.097 Uiso 1 1 calc R U . . .
H1SB H 0.3494 0.7003 0.4376 0.097 Uiso 1 1 calc R U . . .
H1SC H 0.2589 0.6799 0.5008 0.097 Uiso 1 1 calc R U . . .
C2S C 0.4672(3) 0.5485(2) 0.50070(13) 0.0387(7) Uani 1 1 d . . . . .
H2SA H 0.4383 0.5587 0.5449 0.046 Uiso 1 1 calc R U . . .
H2SB H 0.5318 0.5846 0.4837 0.046 Uiso 1 1 calc R U . . .
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'
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
O2 Yb1 O1 65.44(6) . .
O2 Yb1 C2 105.14(6) . .
O1 Yb1 C2 83.69(6) . .
O2 Yb1 C3 129.78(6) . .
O1 Yb1 C3 109.91(6) . .
C2 Yb1 C3 30.48(6) . .
O2 Yb1 C41 125.77(6) . .
O1 Yb1 C41 89.16(6) . .
C2 Yb1 C41 119.35(7) . .
C3 Yb1 C41 103.31(6) . .
O2 Yb1 C42 95.92(6) . .
O1 Yb1 C42 77.77(6) . .
C2 Yb1 C42 142.95(7) . .
C3 Yb1 C42 133.33(7) . .
C41 Yb1 C42 30.09(6) . .
O2 Yb1 C43 86.61(6) . .
O1 Yb1 C43 99.54(6) . .
C2 Yb1 C43 168.03(7) . .
C3 Yb1 C43 140.04(7) . .
C41 Yb1 C43 49.58(6) . .
C42 Yb1 C43 29.90(7) . .
O2 Yb1 C45 135.75(6) . .
O1 Yb1 C45 118.97(6) . .
C2 Yb1 C45 119.06(6) . .
C3 Yb1 C45 91.97(6) . .
C41 Yb1 C45 29.82(6) . .
C42 Yb1 C45 49.24(6) . .
C43 Yb1 C45 49.34(6) . .
O2 Yb1 C4 115.22(6) . .
O1 Yb1 C4 132.98(6) . .
C2 Yb1 C4 49.75(6) . .
C3 Yb1 C4 30.21(6) . .
C41 Yb1 C4 116.84(7) . .
C42 Yb1 C4 142.51(7) . .
C43 Yb1 C4 127.35(7) . .
C45 Yb1 C4 93.30(6) . .
O2 Yb1 C1 80.04(6) . .
O1 Yb1 C1 88.00(6) . .
C2 Yb1 C1 30.11(7) . .
C3 Yb1 C1 49.86(6) . .
C41 Yb1 C1 149.41(6) . .
C42 Yb1 C1 165.57(7) . .
C43 Yb1 C1 160.36(7) . .
C45 Yb1 C1 140.52(6) . .
C4 Yb1 C1 49.30(7) . .
O2 Yb1 C44 108.66(6) . .
O1 Yb1 C44 126.63(6) . .
C2 Yb1 C44 141.76(6) . .
C3 Yb1 C44 111.32(6) . .
C41 Yb1 C44 49.48(6) . .
C42 Yb1 C44 49.28(6) . .
C43 Yb1 C44 29.87(6) . .
C45 Yb1 C44 29.96(6) . .
C4 Yb1 C44 98.71(6) . .
C1 Yb1 C44 145.13(7) . .
O2 Yb1 C5 86.12(6) . .
O1 Yb1 C5 116.57(6) . .
C2 Yb1 C5 49.37(7) . .
C3 Yb1 C5 49.55(6) . .
C41 Yb1 C5 146.49(7) . .
C42 Yb1 C5 164.67(7) . .
C43 Yb1 C5 135.73(7) . .
C45 Yb1 C5 120.53(7) . .
C4 Yb1 C5 29.73(6) . .
C1 Yb1 C5 29.63(7) . .
C44 Yb1 C5 115.70(7) . .
C5 C1 C2 107.80(19) . .
C5 C1 C6 126.5(2) . .
C2 C1 C6 125.7(2) . .
C5 C1 Yb1 76.01(12) . .
C2 C1 Yb1 72.87(12) . .
C6 C1 Yb1 117.04(14) . .
C1 C2 C3 108.32(19) . .
C1 C2 C13 124.9(2) . .
C3 C2 C13 126.7(2) . .
C1 C2 Yb1 77.03(12) . .
C3 C2 Yb1 74.84(12) . .
C13 C2 Yb1 117.10(14) . .
C2 C3 C4 107.60(19) . .
C2 C3 C20 127.0(2) . .
C4 C3 C20 125.4(2) . .
C2 C3 Yb1 74.67(12) . .
C4 C3 Yb1 76.80(12) . .
C20 C3 Yb1 115.73(14) . .
C5 C4 C3 107.91(19) . .
C5 C4 C27 124.2(2) . .
C3 C4 C27 127.8(2) . .
C5 C4 Yb1 76.04(12) . .
C3 C4 Yb1 72.99(12) . .
C27 C4 Yb1 119.29(14) . .
C1 C5 C4 108.36(19) . .
C1 C5 C34 125.7(2) . .
C4 C5 C34 125.2(2) . .
C1 C5 Yb1 74.36(12) . .
C4 C5 Yb1 74.23(12) . .
C34 C5 Yb1 125.18(14) . .
C7' C6 C1 118.4(3) . .
C1 C6 C7 115.2(2) . .
C1 C6 H6A 108.5 . .
C7 C6 H6A 108.5 . .
C1 C6 H6B 108.5 . .
C7 C6 H6B 108.5 . .
H6A C6 H6B 107.5 . .
C7' C6 H6C 107.7 . .
C1 C6 H6C 107.7 . .
C7' C6 H6D 107.7 . .
C1 C6 H6D 107.7 . .
H6C C6 H6D 107.1 . .
C8 C7 C12 120.0 . .
C8 C7 C6 120.9(2) . .
C12 C7 C6 119.1(2) . .
C7 C8 C9 120.0 . .
C7 C8 H8A 120.0 . .
C9 C8 H8A 120.0 . .
C10 C9 C8 120.0 . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 H12A 120.0 . .
C7 C12 H12A 120.0 . .
C8' C7' C12' 120.0 . .
C8' C7' C6 120.1(3) . .
C12' C7' C6 119.9(3) . .
C9' C8' C7' 120.0 . .
C9' C8' H8'A 120.0 . .
C7' C8' H8'A 120.0 . .
C8' C9' C10' 120.0 . .
C8' C9' H9'A 120.0 . .
C10' C9' H9'A 120.0 . .
C11' C10' C9' 120.0 . .
C11' C10' H10B 120.0 . .
C9' C10' H10B 120.0 . .
C10' C11' C12' 120.0 . .
C10' C11' H11B 120.0 . .
C12' C11' H11B 120.0 . .
C11' C12' C7' 120.0 . .
C11' C12' H12B 120.0 . .
C7' C12' H12B 120.0 . .
C2 C13 C14 116.41(17) . .
C2 C13 H13A 108.2 . .
C14 C13 H13A 108.2 . .
C2 C13 H13B 108.2 . .
C14 C13 H13B 108.2 . .
H13A C13 H13B 107.3 . .
C15 C14 C19 120.0 . .
C15 C14 C13 118.17(12) . .
C19 C14 C13 121.83(12) . .
C14 C15 C16 120.0 . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 H18A 120.0 . .
C19 C18 H18A 120.0 . .
C18 C19 C14 120.0 . .
C18 C19 H19A 120.0 . .
C14 C19 H19A 120.0 . .
C3 C20 C21 115.37(17) . .
C3 C20 H20A 108.4 . .
C21 C20 H20A 108.4 . .
C3 C20 H20B 108.4 . .
C21 C20 H20B 108.4 . .
H20A C20 H20B 107.5 . .
C22 C21 C26 120.0 . .
C22 C21 C20 120.36(13) . .
C26 C21 C20 119.53(13) . .
C21 C22 C23 120.0 . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 H26A 120.0 . .
C21 C26 H26A 120.0 . .
C4 C27 C28 117.20(18) . .
C4 C27 H27A 108.0 . .
C28 C27 H27A 108.0 . .
C4 C27 H27B 108.0 . .
C28 C27 H27B 108.0 . .
H27A C27 H27B 107.2 . .
C29 C28 C33 120.0 . .
C29 C28 C27 120.41(14) . .
C33 C28 C27 119.50(14) . .
C28 C29 C30 120.0 . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 H31A 120.0 . .
C30 C31 H31A 120.0 . .
C31 C32 C33 120.0 . .
C31 C32 H32A 120.0 . .
C33 C32 H32A 120.0 . .
C32 C33 C28 120.0 . .
C32 C33 H33A 120.0 . .
C28 C33 H33A 120.0 . .
C5 C34 C35 115.42(18) . .
C5 C34 H34A 108.4 . .
C35 C34 H34A 108.4 . .
C5 C34 H34B 108.4 . .
C35 C34 H34B 108.4 . .
H34A C34 H34B 107.5 . .
C36 C35 C40 120.0 . .
C36 C35 C34 120.69(13) . .
C40 C35 C34 119.30(13) . .
C35 C36 C37 120.0 . .
C35 C36 H36A 120.0 . .
C37 C36 H36A 120.0 . .
C36 C37 C38 120.0 . .
C36 C37 H37A 120.0 . .
C38 C37 H37A 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 H38A 120.0 . .
C39 C38 H38A 120.0 . .
C40 C39 C38 120.0 . .
C40 C39 H39A 120.0 . .
C38 C39 H39A 120.0 . .
C39 C40 C35 120.0 . .
C39 C40 H40A 120.0 . .
C35 C40 H40A 120.0 . .
C45 C41 C42 107.74(19) . .
C45 C41 C46 126.2(2) . .
C42 C41 C46 126.0(2) . .
C45 C41 Yb1 75.82(12) . .
C42 C41 Yb1 75.07(12) . .
C46 C41 Yb1 113.56(13) . .
C43 C42 C41 108.35(19) . .
C43 C42 C53 125.2(2) . .
C41 C42 C53 126.2(2) . .
C43 C42 Yb1 75.44(12) . .
C41 C42 Yb1 74.84(12) . .
C53 C42 Yb1 120.05(14) . .
C42 C43 C44 108.04(19) . .
C42 C43 C60 124.9(2) . .
C44 C43 C60 127.0(2) . .
C42 C43 Yb1 74.66(12) . .
C44 C43 Yb1 75.79(12) . .
C60 C43 Yb1 117.98(14) . .
C43 C44 C45 107.47(19) . .
C43 C44 C67 128.13(19) . .
C45 C44 C67 122.72(19) . .
C43 C44 Yb1 74.35(12) . .
C45 C44 Yb1 74.52(12) . .
C67 C44 Yb1 128.39(14) . .
C41 C45 C44 108.39(19) . .
C41 C45 C74 125.63(19) . .
C44 C45 C74 125.08(19) . .
C41 C45 Yb1 74.36(12) . .
C44 C45 Yb1 75.52(12) . .
C74 C45 Yb1 124.83(14) . .
C41 C46 C47 118.02(17) . .
C41 C46 H46A 107.8 . .
C47 C46 H46A 107.8 . .
C41 C46 H46B 107.8 . .
C47 C46 H46B 107.8 . .
H46A C46 H46B 107.1 . .
C48 C47 C52 120.0 . .
C48 C47 C46 119.09(12) . .
C52 C47 C46 120.86(12) . .
C49 C48 C47 120.0 . .
C49 C48 H48A 120.0 . .
C47 C48 H48A 120.0 . .
C48 C49 C50 120.0 . .
C48 C49 H49A 120.0 . .
C50 C49 H49A 120.0 . .
C51 C50 C49 120.0 . .
C51 C50 H50A 120.0 . .
C49 C50 H50A 120.0 . .
C50 C51 C52 120.0 . .
C50 C51 H51A 120.0 . .
C52 C51 H51A 120.0 . .
C51 C52 C47 120.0 . .
C51 C52 H52A 120.0 . .
C47 C52 H52A 120.0 . .
C42 C53 C54 114.51(18) . .
C42 C53 H53A 108.6 . .
C54 C53 H53A 108.6 . .
C42 C53 H53B 108.6 . .
C54 C53 H53B 108.6 . .
H53A C53 H53B 107.6 . .
C55 C54 C59 120.0 . .
C55 C54 C53 119.69(13) . .
C59 C54 C53 120.31(13) . .
C56 C55 C54 120.0 . .
C56 C55 H55A 120.0 . .
C54 C55 H55A 120.0 . .
C55 C56 C57 120.0 . .
C55 C56 H56A 120.0 . .
C57 C56 H56A 120.0 . .
C58 C57 C56 120.0 . .
C58 C57 H57A 120.0 . .
C56 C57 H57A 120.0 . .
C59 C58 C57 120.0 . .
C59 C58 H58A 120.0 . .
C57 C58 H58A 120.0 . .
C58 C59 C54 120.0 . .
C58 C59 H59A 120.0 . .
C54 C59 H59A 120.0 . .
C43 C60 C61 115.04(18) . .
C43 C60 H60A 108.5 . .
C61 C60 H60A 108.5 . .
C43 C60 H60B 108.5 . .
C61 C60 H60B 108.5 . .
H60A C60 H60B 107.5 . .
C62 C61 C66 120.0 . .
C62 C61 C60 120.46(13) . .
C66 C61 C60 119.54(13) . .
C63 C62 C61 120.0 . .
C63 C62 H62A 120.0 . .
C61 C62 H62A 120.0 . .
C62 C63 C64 120.0 . .
C62 C63 H63A 120.0 . .
C64 C63 H63A 120.0 . .
C65 C64 C63 120.0 . .
C65 C64 H64A 120.0 . .
C63 C64 H64A 120.0 . .
C64 C65 C66 120.0 . .
C64 C65 H65A 120.0 . .
C66 C65 H65A 120.0 . .
C65 C66 C61 120.0 . .
C65 C66 H66A 120.0 . .
C61 C66 H66A 120.0 . .
C44 C67 C68 118.61(18) . .
C44 C67 H67A 107.7 . .
C68 C67 H67A 107.7 . .
C44 C67 H67B 107.7 . .
C68 C67 H67B 107.7 . .
H67A C67 H67B 107.1 . .
C69 C68 C73 120.0 . .
C69 C68 C67 119.29(12) . .
C73 C68 C67 120.65(12) . .
C70 C69 C68 120.0 . .
C70 C69 H69A 120.0 . .
C68 C69 H69A 120.0 . .
C71 C70 C69 120.0 . .
C71 C70 H70A 120.0 . .
C69 C70 H70A 120.0 . .
C70 C71 C72 120.0 . .
C70 C71 H71A 120.0 . .
C72 C71 H71A 120.0 . .
C73 C72 C71 120.0 . .
C73 C72 H72A 120.0 . .
C71 C72 H72A 120.0 . .
C72 C73 C68 120.0 . .
C72 C73 H73A 120.0 . .
C68 C73 H73A 120.0 . .
C45 C74 C75 114.92(16) . .
C45 C74 H74A 108.5 . .
C75 C74 H74A 108.5 . .
C45 C74 H74B 108.5 . .
C75 C74 H74B 108.5 . .
H74A C74 H74B 107.5 . .
C76 C75 C80 120.0 . .
C76 C75 C74 121.08(11) . .
C80 C75 C74 118.91(11) . .
C75 C76 C77 120.0 . .
C75 C76 H76A 120.0 . .
C77 C76 H76A 120.0 . .
C78 C77 C76 120.0 . .
C78 C77 H77A 120.0 . .
C76 C77 H77A 120.0 . .
C77 C78 C79 120.0 . .
C77 C78 H78A 120.0 . .
C79 C78 H78A 120.0 . .
C80 C79 C78 120.0 . .
C80 C79 H79A 120.0 . .
C78 C79 H79A 120.0 . .
C79 C80 C75 120.0 . .
C79 C80 H80A 120.0 . .
C75 C80 H80A 120.0 . .
C81 O1 C82 111.50(19) . .
C81 O1 Yb1 130.30(15) . .
C82 O1 Yb1 117.21(14) . .
C84 O2 C83 112.30(19) . .
C84 O2 Yb1 127.24(15) . .
C83 O2 Yb1 117.69(15) . .
O1 C81 H81A 109.5 . .
O1 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
O1 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
O1 C82 C83 109.0(2) . .
O1 C82 H82A 109.9 . .
C83 C82 H82A 109.9 . .
O1 C82 H82B 109.9 . .
C83 C82 H82B 109.9 . .
H82A C82 H82B 108.3 . .
O2 C83 C82 109.4(2) . .
O2 C83 H83A 109.8 . .
C82 C83 H83A 109.8 . .
O2 C83 H83B 109.8 . .
C82 C83 H83B 109.8 . .
H83A C83 H83B 108.2 . .
O2 C84 H84A 109.5 . .
O2 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
O2 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C1S O1S C2S 111.7(3) . .
O1S C1S H1SA 109.5 . .
O1S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
O1S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
O1S C2S C2S 107.3(3) . 2_666
O1S C2S H2SA 110.3 . .
C2S C2S H2SA 110.3 2_666 .
O1S C2S H2SB 110.3 . .
C2S C2S H2SB 110.3 2_666 .
H2SA C2S H2SB 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O2 2.4502(16) .
Yb1 O1 2.5456(16) .
Yb1 C2 2.712(2) .
Yb1 C3 2.714(2) .
Yb1 C41 2.745(2) .
Yb1 C42 2.748(2) .
Yb1 C43 2.758(2) .
Yb1 C45 2.763(2) .
Yb1 C4 2.764(2) .
Yb1 C1 2.766(2) .
Yb1 C44 2.776(2) .
Yb1 C5 2.787(2) .
C1 C5 1.420(3) .
C1 C2 1.424(3) .
C1 C6 1.519(3) .
C2 C3 1.427(3) .
C2 C13 1.507(3) .
C3 C4 1.428(3) .
C3 C20 1.518(3) .
C4 C5 1.424(3) .
C4 C27 1.510(3) .
C5 C34 1.511(3) .
C6 C7' 1.505(3) .
C6 C7 1.551(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 H6C 0.9900 .
C6 H6D 0.9900 .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C8 H8A 0.9500 .
C9 C10 1.3900 .
C9 H9A 0.9500 .
C10 C11 1.3900 .
C10 H10A 0.9500 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C7' C8' 1.3900 .
C7' C12' 1.3900 .
C8' C9' 1.3900 .
C8' H8'A 0.9500 .
C9' C10' 1.3900 .
C9' H9'A 0.9500 .
C10' C11' 1.3900 .
C10' H10B 0.9500 .
C11' C12' 1.3900 .
C11' H11B 0.9500 .
C12' H12B 0.9500 .
C13 C14 1.535(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C15 H15A 0.9500 .
C16 C17 1.3900 .
C16 H16A 0.9500 .
C17 C18 1.3900 .
C17 H17A 0.9500 .
C18 C19 1.3900 .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.530(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 H22A 0.9500 .
C23 C24 1.3900 .
C23 H23A 0.9500 .
C24 C25 1.3900 .
C24 H24A 0.9500 .
C25 C26 1.3900 .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 C28 1.539(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.3900 .
C28 C33 1.3900 .
C29 C30 1.3900 .
C29 H29A 0.9500 .
C30 C31 1.3900 .
C30 H30A 0.9500 .
C31 C32 1.3900 .
C31 H31A 0.9500 .
C32 C33 1.3900 .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C34 C35 1.539(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.3900 .
C35 C40 1.3900 .
C36 C37 1.3900 .
C36 H36A 0.9500 .
C37 C38 1.3900 .
C37 H37A 0.9500 .
C38 C39 1.3900 .
C38 H38A 0.9500 .
C39 C40 1.3900 .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
C41 C45 1.417(3) .
C41 C42 1.425(3) .
C41 C46 1.511(3) .
C42 C43 1.420(3) .
C42 C53 1.515(3) .
C43 C44 1.426(3) .
C43 C60 1.519(3) .
C44 C45 1.432(3) .
C44 C67 1.515(3) .
C45 C74 1.514(3) .
C46 C47 1.543(2) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.3900 .
C47 C52 1.3900 .
C48 C49 1.3900 .
C48 H48A 0.9500 .
C49 C50 1.3900 .
C49 H49A 0.9500 .
C50 C51 1.3900 .
C50 H50A 0.9500 .
C51 C52 1.3900 .
C51 H51A 0.9500 .
C52 H52A 0.9500 .
C53 C54 1.535(3) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.3900 .
C54 C59 1.3900 .
C55 C56 1.3900 .
C55 H55A 0.9500 .
C56 C57 1.3900 .
C56 H56A 0.9500 .
C57 C58 1.3900 .
C57 H57A 0.9500 .
C58 C59 1.3900 .
C58 H58A 0.9500 .
C59 H59A 0.9500 .
C60 C61 1.527(2) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C62 H62A 0.9500 .
C63 C64 1.3900 .
C63 H63A 0.9500 .
C64 C65 1.3900 .
C64 H64A 0.9500 .
C65 C66 1.3900 .
C65 H65A 0.9500 .
C66 H66A 0.9500 .
C67 C68 1.529(2) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.3900 .
C68 C73 1.3900 .
C69 C70 1.3900 .
C69 H69A 0.9500 .
C70 C71 1.3900 .
C70 H70A 0.9500 .
C71 C72 1.3900 .
C71 H71A 0.9500 .
C72 C73 1.3900 .
C72 H72A 0.9500 .
C73 H73A 0.9500 .
C74 C75 1.541(2) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.3900 .
C75 C80 1.3900 .
C76 C77 1.3900 .
C76 H76A 0.9500 .
C77 C78 1.3900 .
C77 H77A 0.9500 .
C78 C79 1.3900 .
C78 H78A 0.9500 .
C79 C80 1.3900 .
C79 H79A 0.9500 .
C80 H80A 0.9500 .
O1 C81 1.433(3) .
O1 C82 1.437(3) .
O2 C84 1.425(3) .
O2 C83 1.433(3) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 C83 1.499(4) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
O1S C1S 1.416(5) .
O1S C2S 1.429(4) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S C2S 1.501(6) 2_666
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
