#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:39:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/87/4088783.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_4088783
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_sum            'C110 H118 O4.5 P2 Yb2'
_chemical_formula_weight         1920.06
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.919(2)
_cell_angle_beta                 113.198(2)
_cell_angle_gamma                98.590(2)
_cell_formula_units_Z            1
_cell_length_a                   12.4364(15)
_cell_length_b                   13.6603(16)
_cell_length_c                   14.6156(18)
_cell_measurement_reflns_used    5301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.26
_cell_volume                     2244.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12881
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.559
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    2.161
_exptl_absorpt_correction_T_max  0.8171
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8574
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0252P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7029
_reflns_number_total             8574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00428_si_001.cif
_cod_data_source_block           ybcppph
_cod_original_formula_sum        'C110 H118 O4.50 P2 Yb2'
_cod_database_code               4088783
_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   0.660
_shelx_estimated_absorpt_t_max   0.900
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 0.40777(2) 0.51538(2) 0.61589(2) 0.01656(4) Uani 1 1 d . . . . .
P1 P 0.37872(8) 0.52777(7) 0.40880(6) 0.0184(2) Uani 1 1 d . . . . .
H1 H 0.448(3) 0.611(2) 0.444(2) 0.022 Uiso 1 1 d . U . . .
C1 C 0.3320(3) 0.6472(2) 0.7029(2) 0.0165(7) Uani 1 1 d . . . . .
C2 C 0.3879(3) 0.7047(2) 0.6496(2) 0.0204(8) Uani 1 1 d . . . . .
C3 C 0.5113(3) 0.7030(2) 0.6977(2) 0.0203(8) Uani 1 1 d . . . . .
C4 C 0.5309(3) 0.6439(2) 0.7786(2) 0.0168(8) Uani 1 1 d . . . . .
C5 C 0.4187(3) 0.6100(2) 0.7818(2) 0.0163(7) Uani 1 1 d . . . . .
C6 C 0.1995(3) 0.6225(2) 0.6731(2) 0.0212(8) Uani 1 1 d . . . . .
H6A H 0.1601 0.6692 0.6259 0.025 Uiso 1 1 calc R U . . .
H6B H 0.1823 0.6311 0.7332 0.025 Uiso 1 1 calc R U . . .
C7 C 0.1497(3) 0.5169(3) 0.6245(2) 0.0214(8) Uani 1 1 d . . . . .
C8 C 0.1488(3) 0.4895(3) 0.5316(2) 0.0220(8) Uani 1 1 d . . . . .
H8A H 0.1786 0.5382 0.4985 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1057(3) 0.3932(3) 0.4865(3) 0.0246(9) Uani 1 1 d . . . . .
H9A H 0.1064 0.3757 0.4233 0.030 Uiso 1 1 calc R U . . .
C10 C 0.0613(3) 0.3221(3) 0.5343(3) 0.0281(9) Uani 1 1 d . . . . .
H10A H 0.0302 0.2558 0.5035 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0623(3) 0.3477(3) 0.6263(3) 0.0289(9) Uani 1 1 d . . . . .
H11A H 0.0326 0.2989 0.6593 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1065(3) 0.4447(3) 0.6712(3) 0.0265(9) Uani 1 1 d . . . . .
H12A H 0.1071 0.4615 0.7351 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3285(3) 0.7603(3) 0.5630(2) 0.0259(9) Uani 1 1 d . . . . .
H13A H 0.2626 0.7134 0.5110 0.031 Uiso 1 1 calc R U . . .
H13B H 0.3864 0.7844 0.5344 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2788(3) 0.8486(3) 0.5861(3) 0.0319(9) Uani 1 1 d . . . . .
C16 C 0.3140(4) 0.8912(3) 0.6823(3) 0.0503(11) Uani 1 1 d . . . . .
H16A H 0.3707 0.8653 0.7365 0.060 Uiso 1 1 calc DR U . . .
C17 C 0.2668(4) 0.9723(3) 0.7006(4) 0.0737(14) Uani 1 1 d . U . . .
H17A H 0.2917 1.0020 0.7670 0.088 Uiso 1 1 calc R U . . .
C18 C 0.1859(4) 1.0086(4) 0.6238(4) 0.0762(16) Uani 1 1 d . U . . .
H18A H 0.1544 1.0640 0.6369 0.091 Uiso 1 1 calc R U . . .
C19 C 0.1486(4) 0.9682(3) 0.5291(4) 0.0707(16) Uani 1 1 d . U . . .
H19A H 0.0910 0.9947 0.4762 0.085 Uiso 1 1 calc R U . . .
C20 C 0.1947(3) 0.8868(3) 0.5085(4) 0.0540(13) Uani 1 1 d . . . . .
H20A H 0.1685 0.8580 0.4416 0.065 Uiso 1 1 calc R U . . .
C21 C 0.6054(3) 0.7586(2) 0.6688(3) 0.0240(8) Uani 1 1 d . . . . .
H21A H 0.5797 0.7453 0.5956 0.029 Uiso 1 1 calc R U . . .
H21B H 0.6796 0.7318 0.7016 0.029 Uiso 1 1 calc R U . . .
C22 C 0.6323(3) 0.8697(3) 0.6957(3) 0.0233(8) Uani 1 1 d . . . . .
C23 C 0.6738(4) 0.9090(3) 0.7943(3) 0.0332(10) Uani 1 1 d . . . . .
H23A H 0.6833 0.8656 0.8454 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7017(4) 1.0105(3) 0.8193(3) 0.0383(11) Uani 1 1 d . . . . .
H24A H 0.7298 1.0364 0.8874 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6893(3) 1.0748(3) 0.7469(3) 0.0334(10) Uani 1 1 d . . . . .
H25A H 0.7096 1.1447 0.7646 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6475(3) 1.0370(3) 0.6492(3) 0.0316(9) Uani 1 1 d . . . . .
H26A H 0.6381 1.0808 0.5986 0.038 Uiso 1 1 calc R U . . .
C27 C 0.6187(3) 0.9345(3) 0.6232(3) 0.0287(9) Uani 1 1 d . . . . .
H27A H 0.5894 0.9090 0.5549 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6480(3) 0.6179(2) 0.8456(2) 0.0207(8) Uani 1 1 d . . . . .
H28A H 0.6934 0.6088 0.8045 0.025 Uiso 1 1 calc R U . . .
H28B H 0.6315 0.5529 0.8698 0.025 Uiso 1 1 calc R U . . .
C29 C 0.7267(3) 0.6901(3) 0.9353(3) 0.0252(9) Uani 1 1 d . . . . .
C30 C 0.8392(4) 0.7351(3) 0.9465(3) 0.0371(11) Uani 1 1 d . . . . .
H30A H 0.8658 0.7215 0.8955 0.045 Uiso 1 1 calc R U . . .
C31 C 0.9132(4) 0.7986(3) 1.0290(3) 0.0495(14) Uani 1 1 d . . . . .
H31A H 0.9896 0.8290 1.0345 0.059 Uiso 1 1 calc R U . . .
C32 C 0.8763(4) 0.8185(3) 1.1049(3) 0.0539(15) Uani 1 1 d . . . . .
H32A H 0.9273 0.8616 1.1631 0.065 Uiso 1 1 calc R U . . .
C33 C 0.7651(4) 0.7748(3) 1.0938(3) 0.0548(14) Uani 1 1 d . . . . .
H33A H 0.7386 0.7888 1.1448 0.066 Uiso 1 1 calc R U . . .
C34 C 0.6907(4) 0.7114(3) 1.0112(3) 0.0385(11) Uani 1 1 d . . . . .
H34A H 0.6141 0.6818 1.0058 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3954(3) 0.5521(2) 0.8596(2) 0.0215(8) Uani 1 1 d . . . . .
H35A H 0.4707 0.5336 0.9057 0.026 Uiso 1 1 calc R U . . .
H35B H 0.3389 0.4897 0.8262 0.026 Uiso 1 1 calc R U . . .
C36 C 0.3450(3) 0.6084(2) 0.9202(2) 0.0195(8) Uani 1 1 d . . . . .
C37 C 0.2791(3) 0.5564(3) 0.9660(2) 0.0229(8) Uani 1 1 d . . . . .
H37A H 0.2651 0.4857 0.9584 0.028 Uiso 1 1 calc R U . . .
C38 C 0.2333(3) 0.6054(3) 1.0225(3) 0.0290(9) Uani 1 1 d . . . . .
H38A H 0.1893 0.5687 1.0543 0.035 Uiso 1 1 calc R U . . .
C39 C 0.2515(3) 0.7073(3) 1.0325(3) 0.0350(10) Uani 1 1 d . . . . .
H39A H 0.2195 0.7413 1.0708 0.042 Uiso 1 1 calc R U . . .
C40 C 0.3159(3) 0.7603(3) 0.9873(3) 0.0357(10) Uani 1 1 d . . . . .
H40A H 0.3278 0.8309 0.9937 0.043 Uiso 1 1 calc R U . . .
C41 C 0.3635(3) 0.7107(3) 0.9324(3) 0.0288(9) Uani 1 1 d . . . . .
H41A H 0.4098 0.7479 0.9026 0.035 Uiso 1 1 calc R U . . .
C42 C 0.2440(3) 0.5524(2) 0.3129(2) 0.0187(8) Uani 1 1 d . . . . .
C43 C 0.1544(3) 0.4754(3) 0.2548(2) 0.0212(8) Uani 1 1 d . . . . .
H43A H 0.1638 0.4088 0.2677 0.025 Uiso 1 1 calc R U . . .
C44 C 0.0517(3) 0.4922(3) 0.1784(2) 0.0248(9) Uani 1 1 d . . . . .
H44A H -0.0074 0.4375 0.1392 0.030 Uiso 1 1 calc R U . . .
C45 C 0.0347(3) 0.5887(3) 0.1587(2) 0.0251(9) Uani 1 1 d . . . . .
H45A H -0.0351 0.6009 0.1057 0.030 Uiso 1 1 calc R U . . .
C46 C 0.1219(3) 0.6667(3) 0.2181(2) 0.0219(8) Uani 1 1 d . . . . .
H46A H 0.1107 0.7333 0.2070 0.026 Uiso 1 1 calc R U . . .
C47 C 0.2241(3) 0.6493(3) 0.2929(2) 0.0225(8) Uani 1 1 d . . . . .
H47A H 0.2828 0.7042 0.3321 0.027 Uiso 1 1 calc R U . . .
O1S O 0.3878(2) 0.35635(17) 0.67472(17) 0.0236(6) Uani 1 1 d . . . . .
C1S C 0.4760(4) 0.3305(3) 0.7676(3) 0.0356(10) Uani 1 1 d . . . . .
H1SA H 0.4582 0.3492 0.8254 0.043 Uiso 1 1 calc R U . . .
H1SB H 0.5568 0.3650 0.7792 0.043 Uiso 1 1 calc R U . . .
C2S C 0.4666(4) 0.2200(3) 0.7528(3) 0.0335(10) Uani 1 1 d . . . . .
H2SA H 0.4057 0.1845 0.7733 0.040 Uiso 1 1 calc R U . . .
H2SB H 0.5438 0.1995 0.7909 0.040 Uiso 1 1 calc R U . . .
C3S C 0.4305(3) 0.2006(3) 0.6412(3) 0.0267(9) Uani 1 1 d . . . . .
H3SA H 0.4996 0.2168 0.6233 0.032 Uiso 1 1 calc R U . . .
H3SB H 0.3918 0.1306 0.6165 0.032 Uiso 1 1 calc R U . . .
C4S C 0.3451(3) 0.2702(3) 0.6016(3) 0.0275(9) Uani 1 1 d . . . . .
H4SA H 0.3424 0.2896 0.5362 0.033 Uiso 1 1 calc R U . . .
H4SB H 0.2642 0.2384 0.5928 0.033 Uiso 1 1 calc R U . . .
O1Q O 0.0733(3) 0.2339(2) 0.2842(2) 0.0531(9) Uani 1 1 d . . . . .
C1Q C 0.0921(4) 0.1505(3) 0.3368(3) 0.0417(11) Uani 1 1 d . . . . .
H1QA H 0.0510 0.1474 0.3828 0.050 Uiso 1 1 calc R U . . .
H1QB H 0.1780 0.1532 0.3767 0.050 Uiso 1 1 calc R U . . .
C2Q C 0.0420(4) 0.0603(3) 0.2594(3) 0.0461(12) Uani 1 1 d . . . . .
H2QA H 0.1055 0.0371 0.2442 0.055 Uiso 1 1 calc R U . . .
H2QB H 0.0013 0.0049 0.2825 0.055 Uiso 1 1 calc R U . . .
C3Q C -0.0451(4) 0.0994(3) 0.1692(4) 0.0601(15) Uani 1 1 d . . . . .
H3QA H -0.0202 0.0975 0.1127 0.072 Uiso 1 1 calc R U . . .
H3QB H -0.1258 0.0595 0.1475 0.072 Uiso 1 1 calc R U . . .
C4Q C -0.0425(4) 0.2047(3) 0.2043(4) 0.0557(14) Uani 1 1 d . . . . .
H4QA H -0.0532 0.2481 0.1496 0.067 Uiso 1 1 calc R U . . .
H4QB H -0.1057 0.2081 0.2288 0.067 Uiso 1 1 calc R U . . .
O2Q O 0.3864(10) 0.9664(9) 0.9013(8) 0.053(3) Uani 0.25 1 d D U P A -1
C5Q C 0.4060(17) 1.0410(14) 0.9815(13) 0.048(4) Uani 0.25 1 d D U P A -1
H5QA H 0.3365 1.0342 0.9994 0.057 Uiso 0.25 1 calc R U P A -1
H5QB H 0.4201 1.1087 0.9617 0.057 Uiso 0.25 1 calc R U P A -1
C6Q C 0.5130(15) 1.0219(13) 1.0670(12) 0.044(4) Uani 0.25 1 d D U P A -1
H6QA H 0.4901 0.9861 1.1162 0.053 Uiso 0.25 1 calc R U P A -1
H6QB H 0.5669 1.0852 1.1011 0.053 Uiso 0.25 1 calc R U P A -1
C7Q C 0.5730(15) 0.9581(14) 1.0203(11) 0.044(4) Uani 0.25 1 d D U P A -1
H7QA H 0.6577 0.9872 1.0400 0.053 Uiso 0.25 1 calc R U P A -1
H7QB H 0.5668 0.8893 1.0394 0.053 Uiso 0.25 1 calc R U P A -1
C8Q C 0.5017(14) 0.9609(13) 0.9100(12) 0.046(4) Uani 0.25 1 d D U P A -1
H8QA H 0.516(4) 0.903(3) 0.873(2) 0.055 Uiso 0.25 1 d D U P B -1
H8QB H 0.534(4) 1.021(3) 0.885(3) 0.055 Uiso 0.25 1 d D U P C -1
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'
P P 0.1023 0.0942 '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
O1S Yb1 C1 111.76(9) . .
O1S Yb1 C5 93.03(9) . .
C1 Yb1 C5 30.68(9) . .
O1S Yb1 C4 106.02(9) . .
C1 Yb1 C4 50.85(9) . .
C5 Yb1 C4 31.01(10) . .
O1S Yb1 C2 141.98(9) . .
C1 Yb1 C2 30.81(10) . .
C5 Yb1 C2 51.03(10) . .
C4 Yb1 C2 51.01(10) . .
O1S Yb1 C3 136.61(9) . .
C1 Yb1 C3 50.40(10) . .
C5 Yb1 C3 50.66(10) . .
C4 Yb1 C3 30.61(10) . .
C2 Yb1 C3 30.60(10) . .
O1S Yb1 P1 119.26(6) . .
C1 Yb1 P1 119.81(7) . .
C5 Yb1 P1 146.78(7) . .
C4 Yb1 P1 130.58(7) . .
C2 Yb1 P1 95.75(7) . .
C3 Yb1 P1 101.64(7) . .
O1S Yb1 C8 87.18(9) . .
C1 Yb1 C8 68.08(9) . .
C5 Yb1 C8 90.20(9) . .
C4 Yb1 C8 118.32(9) . .
C2 Yb1 C8 81.74(10) . .
C3 Yb1 C8 112.14(10) . .
P1 Yb1 C8 84.27(7) . .
O1S Yb1 P1 88.32(6) . 2_666
C1 Yb1 P1 142.64(7) . 2_666
C5 Yb1 P1 122.63(7) . 2_666
C4 Yb1 P1 94.27(7) . 2_666
C2 Yb1 P1 119.60(8) . 2_666
C3 Yb1 P1 93.17(8) . 2_666
P1 Yb1 P1 69.70(3) . 2_666
C8 Yb1 P1 147.05(7) . 2_666
C42 P1 Yb1 122.37(11) . .
C42 P1 Yb1 127.26(11) . 2_666
Yb1 P1 Yb1 110.30(3) . 2_666
C42 P1 H1 107.2(14) . .
Yb1 P1 H1 83.5(14) . .
Yb1 P1 H1 79.9(14) 2_666 .
C5 C1 C2 109.1(3) . .
C5 C1 C6 125.7(3) . .
C2 C1 C6 124.9(3) . .
C5 C1 Yb1 74.69(18) . .
C2 C1 Yb1 75.72(19) . .
C6 C1 Yb1 111.86(19) . .
C3 C2 C1 106.8(3) . .
C3 C2 C13 126.8(3) . .
C1 C2 C13 126.3(3) . .
C3 C2 Yb1 75.11(19) . .
C1 C2 Yb1 73.48(18) . .
C13 C2 Yb1 119.3(2) . .
C4 C3 C2 108.8(3) . .
C4 C3 C21 126.2(3) . .
C2 C3 C21 125.0(3) . .
C4 C3 Yb1 73.78(18) . .
C2 C3 Yb1 74.29(18) . .
C21 C3 Yb1 119.9(2) . .
C3 C4 C5 107.4(3) . .
C3 C4 C28 126.2(3) . .
C5 C4 C28 126.3(3) . .
C3 C4 Yb1 75.61(18) . .
C5 C4 Yb1 73.91(17) . .
C28 C4 Yb1 114.3(2) . .
C1 C5 C4 107.8(3) . .
C1 C5 C35 124.9(3) . .
C4 C5 C35 127.1(3) . .
C1 C5 Yb1 74.63(18) . .
C4 C5 Yb1 75.08(18) . .
C35 C5 Yb1 120.1(2) . .
C1 C6 C7 111.4(3) . .
C1 C6 H6A 109.3 . .
C7 C6 H6A 109.3 . .
C1 C6 H6B 109.3 . .
C7 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
C12 C7 C8 118.1(3) . .
C12 C7 C6 121.5(3) . .
C8 C7 C6 120.4(3) . .
C9 C8 C7 121.5(3) . .
C9 C8 Yb1 107.1(2) . .
C7 C8 Yb1 91.41(19) . .
C9 C8 H8A 119.3 . .
C7 C8 H8A 119.3 . .
Yb1 C8 H8A 71.0 . .
C8 C9 C10 119.4(3) . .
C8 C9 H9A 120.3 . .
C10 C9 H9A 120.3 . .
C11 C10 C9 119.9(3) . .
C11 C10 H10A 120.1 . .
C9 C10 H10A 120.1 . .
C10 C11 C12 120.3(3) . .
C10 C11 H11A 119.9 . .
C12 C11 H11A 119.9 . .
C7 C12 C11 120.9(3) . .
C7 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C2 C13 C14 115.7(3) . .
C2 C13 H13A 108.4 . .
C14 C13 H13A 108.4 . .
C2 C13 H13B 108.4 . .
C14 C13 H13B 108.4 . .
H13A C13 H13B 107.4 . .
C16 C14 C20 118.8(4) . .
C16 C14 C13 121.8(3) . .
C20 C14 C13 119.4(4) . .
C14 C16 C17 120.2(4) . .
C14 C16 H16A 119.9 . .
C17 C16 H16A 119.9 . .
C18 C17 C16 119.8(5) . .
C18 C17 H17A 120.1 . .
C16 C17 H17A 120.1 . .
C19 C18 C17 121.6(5) . .
C19 C18 H18A 119.2 . .
C17 C18 H18A 119.2 . .
C18 C19 C20 119.9(5) . .
C18 C19 H19A 120.1 . .
C20 C19 H19A 120.1 . .
C14 C20 C19 119.7(5) . .
C14 C20 H20A 120.2 . .
C19 C20 H20A 120.2 . .
C3 C21 C22 115.0(3) . .
C3 C21 H21A 108.5 . .
C22 C21 H21A 108.5 . .
C3 C21 H21B 108.5 . .
C22 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
C27 C22 C23 118.5(3) . .
C27 C22 C21 121.0(3) . .
C23 C22 C21 120.5(3) . .
C24 C23 C22 120.6(4) . .
C24 C23 H23A 119.7 . .
C22 C23 H23A 119.7 . .
C25 C24 C23 120.8(4) . .
C25 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
C26 C25 C24 119.2(3) . .
C26 C25 H25A 120.4 . .
C24 C25 H25A 120.4 . .
C25 C26 C27 120.5(4) . .
C25 C26 H26A 119.8 . .
C27 C26 H26A 119.8 . .
C22 C27 C26 120.5(3) . .
C22 C27 H27A 119.7 . .
C26 C27 H27A 119.7 . .
C4 C28 C29 117.7(3) . .
C4 C28 H28A 107.9 . .
C29 C28 H28A 107.9 . .
C4 C28 H28B 107.9 . .
C29 C28 H28B 107.9 . .
H28A C28 H28B 107.2 . .
C30 C29 C34 117.7(3) . .
C30 C29 C28 121.2(3) . .
C34 C29 C28 121.1(3) . .
C31 C30 C29 121.8(4) . .
C31 C30 H30A 119.1 . .
C29 C30 H30A 119.1 . .
C30 C31 C32 119.9(4) . .
C30 C31 H31A 120.1 . .
C32 C31 H31A 120.1 . .
C33 C32 C31 118.5(4) . .
C33 C32 H32A 120.8 . .
C31 C32 H32A 120.8 . .
C32 C33 C34 121.8(5) . .
C32 C33 H33A 119.1 . .
C34 C33 H33A 119.1 . .
C33 C34 C29 120.4(4) . .
C33 C34 H34A 119.8 . .
C29 C34 H34A 119.8 . .
C5 C35 C36 113.7(3) . .
C5 C35 H35A 108.8 . .
C36 C35 H35A 108.8 . .
C5 C35 H35B 108.8 . .
C36 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
C41 C36 C37 118.1(3) . .
C41 C36 C35 122.1(3) . .
C37 C36 C35 119.8(3) . .
C38 C37 C36 121.1(3) . .
C38 C37 H37A 119.4 . .
C36 C37 H37A 119.4 . .
C39 C38 C37 119.8(4) . .
C39 C38 H38A 120.1 . .
C37 C38 H38A 120.1 . .
C38 C39 C40 120.1(4) . .
C38 C39 H39A 120.0 . .
C40 C39 H39A 120.0 . .
C39 C40 C41 119.9(4) . .
C39 C40 H40A 120.1 . .
C41 C40 H40A 120.1 . .
C36 C41 C40 121.0(4) . .
C36 C41 H41A 119.5 . .
C40 C41 H41A 119.5 . .
C43 C42 C47 116.7(3) . .
C43 C42 P1 120.9(3) . .
C47 C42 P1 122.4(2) . .
C44 C43 C42 122.1(3) . .
C44 C43 H43A 119.0 . .
C42 C43 H43A 119.0 . .
C43 C44 C45 120.3(3) . .
C43 C44 H44A 119.8 . .
C45 C44 H44A 119.8 . .
C46 C45 C44 118.3(3) . .
C46 C45 H45A 120.8 . .
C44 C45 H45A 120.8 . .
C47 C46 C45 120.9(3) . .
C47 C46 H46A 119.5 . .
C45 C46 H46A 119.5 . .
C46 C47 C42 121.6(3) . .
C46 C47 H47A 119.2 . .
C42 C47 H47A 119.2 . .
C4S O1S C1S 108.3(3) . .
C4S O1S Yb1 117.45(19) . .
C1S O1S Yb1 122.6(2) . .
O1S C1S C2S 105.2(3) . .
O1S C1S H1SA 110.7 . .
C2S C1S H1SA 110.7 . .
O1S C1S H1SB 110.7 . .
C2S C1S H1SB 110.7 . .
H1SA C1S H1SB 108.8 . .
C1S C2S C3S 102.8(3) . .
C1S C2S H2SA 111.2 . .
C3S C2S H2SA 111.2 . .
C1S C2S H2SB 111.2 . .
C3S C2S H2SB 111.2 . .
H2SA C2S H2SB 109.1 . .
C4S C3S C2S 101.6(3) . .
C4S C3S H3SA 111.4 . .
C2S C3S H3SA 111.4 . .
C4S C3S H3SB 111.4 . .
C2S C3S H3SB 111.4 . .
H3SA C3S H3SB 109.3 . .
O1S C4S C3S 106.3(3) . .
O1S C4S H4SA 110.5 . .
C3S C4S H4SA 110.5 . .
O1S C4S H4SB 110.5 . .
C3S C4S H4SB 110.5 . .
H4SA C4S H4SB 108.7 . .
C1Q O1Q C4Q 104.5(3) . .
O1Q C1Q C2Q 106.6(3) . .
O1Q C1Q H1QA 110.4 . .
C2Q C1Q H1QA 110.4 . .
O1Q C1Q H1QB 110.4 . .
C2Q C1Q H1QB 110.4 . .
H1QA C1Q H1QB 108.6 . .
C3Q C2Q C1Q 103.0(3) . .
C3Q C2Q H2QA 111.2 . .
C1Q C2Q H2QA 111.2 . .
C3Q C2Q H2QB 111.2 . .
C1Q C2Q H2QB 111.2 . .
H2QA C2Q H2QB 109.1 . .
C4Q C3Q C2Q 104.7(4) . .
C4Q C3Q H3QA 110.8 . .
C2Q C3Q H3QA 110.8 . .
C4Q C3Q H3QB 110.8 . .
C2Q C3Q H3QB 110.8 . .
H3QA C3Q H3QB 108.9 . .
O1Q C4Q C3Q 104.5(4) . .
O1Q C4Q H4QA 110.9 . .
C3Q C4Q H4QA 110.9 . .
O1Q C4Q H4QB 110.9 . .
C3Q C4Q H4QB 110.9 . .
H4QA C4Q H4QB 108.9 . .
C8Q O2Q C5Q 103.4(13) . .
O2Q C5Q C6Q 105.2(15) . .
O2Q C5Q H5QA 110.7 . .
C6Q C5Q H5QA 110.7 . .
O2Q C5Q H5QB 110.7 . .
C6Q C5Q H5QB 110.7 . .
H5QA C5Q H5QB 108.8 . .
C5Q C6Q C7Q 105.0(14) . .
C5Q C6Q H6QA 110.7 . .
C7Q C6Q H6QA 110.7 . .
C5Q C6Q H6QB 110.7 . .
C7Q C6Q H6QB 110.7 . .
H6QA C6Q H6QB 108.8 . .
C8Q C7Q C6Q 101.9(14) . .
C8Q C7Q H7QA 111.4 . .
C6Q C7Q H7QA 111.4 . .
C8Q C7Q H7QB 111.4 . .
C6Q C7Q H7QB 111.4 . .
H7QA C7Q H7QB 109.3 . .
O2Q C8Q C7Q 105.0(14) . .
O2Q C8Q H8QA 120(3) . .
C7Q C8Q H8QA 108(2) . .
O2Q C8Q H8QB 110(3) . .
C7Q C8Q H8QB 111(3) . .
H8QA C8Q H8QB 103(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O1S 2.377(2) .
Yb1 C1 2.654(3) .
Yb1 C5 2.655(3) .
Yb1 C4 2.670(3) .
Yb1 C2 2.683(3) .
Yb1 C3 2.693(3) .
Yb1 P1 2.9174(9) .
Yb1 C8 2.919(3) .
Yb1 P1 2.9558(10) 2_666
P1 C42 1.799(3) .
P1 Yb1 2.9558(9) 2_666
P1 H1 1.27(3) .
C1 C5 1.405(4) .
C1 C2 1.418(5) .
C1 C6 1.509(4) .
C2 C3 1.419(5) .
C2 C13 1.490(5) .
C3 C4 1.416(5) .
C3 C21 1.507(5) .
C4 C5 1.424(4) .
C4 C28 1.503(4) .
C5 C35 1.501(5) .
C6 C7 1.513(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C12 1.380(5) .
C7 C8 1.392(5) .
C8 C9 1.381(5) .
C8 H8A 0.9500 .
C9 C10 1.388(5) .
C9 H9A 0.9500 .
C10 C11 1.372(5) .
C10 H10A 0.9500 .
C11 C12 1.389(5) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.519(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C16 1.376(5) .
C14 C20 1.386(5) .
C16 C17 1.393(6) .
C16 H16A 0.9500 .
C17 C18 1.347(7) .
C17 H17A 0.9500 .
C18 C19 1.341(7) .
C18 H18A 0.9500 .
C19 C20 1.400(6) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C22 1.508(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C27 1.379(5) .
C22 C23 1.383(5) .
C23 C24 1.379(5) .
C23 H23A 0.9500 .
C24 C25 1.375(5) .
C24 H24A 0.9500 .
C25 C26 1.364(5) .
C25 H25A 0.9500 .
C26 C27 1.393(5) .
C26 H26A 0.9500 .
C27 H27A 0.9500 .
C28 C29 1.504(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.385(5) .
C29 C34 1.387(5) .
C30 C31 1.367(5) .
C30 H30A 0.9500 .
C31 C32 1.390(7) .
C31 H31A 0.9500 .
C32 C33 1.366(7) .
C32 H32A 0.9500 .
C33 C34 1.369(5) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.518(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C41 1.376(5) .
C36 C37 1.384(5) .
C37 C38 1.379(5) .
C37 H37A 0.9500 .
C38 C39 1.370(5) .
C38 H38A 0.9500 .
C39 C40 1.369(6) .
C39 H39A 0.9500 .
C40 C41 1.383(5) .
C40 H40A 0.9500 .
C41 H41A 0.9500 .
C42 C43 1.384(4) .
C42 C47 1.401(5) .
C43 C44 1.383(5) .
C43 H43A 0.9500 .
C44 C45 1.387(5) .
C44 H44A 0.9500 .
C45 C46 1.385(5) .
C45 H45A 0.9500 .
C46 C47 1.372(4) .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
O1S C4S 1.446(4) .
O1S C1S 1.464(4) .
C1S C2S 1.498(5) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S C3S 1.512(5) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.490(5) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
O1Q C1Q 1.393(5) .
O1Q C4Q 1.438(5) .
C1Q C2Q 1.520(5) .
C1Q H1QA 0.9900 .
C1Q H1QB 0.9900 .
C2Q C3Q 1.513(6) .
C2Q H2QA 0.9900 .
C2Q H2QB 0.9900 .
C3Q C4Q 1.502(6) .
C3Q H3QA 0.9900 .
C3Q H3QB 0.9900 .
C4Q H4QA 0.9900 .
C4Q H4QB 0.9900 .
O2Q C8Q 1.403(19) .
O2Q C5Q 1.45(2) .
C5Q C6Q 1.49(2) .
C5Q H5QA 0.9900 .
C5Q H5QB 0.9900 .
C6Q C7Q 1.53(2) .
C6Q H6QA 0.9900 .
C6Q H6QB 0.9900 .
C7Q C8Q 1.51(2) .
C7Q H7QA 0.9900 .
C7Q H7QB 0.9900 .
C8Q H8QA 1.02(4) .
C8Q H8QB 1.01(3) .
