#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:11:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178552 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/59/4065941.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_4065941
loop_
_publ_author_name
'Li, Xiaoqing'
'Liu, Ruiting'
'Zhang, Zhengxing'
'Mu, Xiaoming'
'Weng, Linhong'
'Zhou, Xigeng'
_publ_section_title
;
 Unexpected Tandem Reactions of Tris(cyclopentadieny1)lanthanide with
 Diphenylketene and Regeneration of the η5-Bonding Mode: One-Pot
 Synthesis of Heteroleptic Yttrocenes from Simple (C5H5)3Y Precursors
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3298
_journal_paper_doi               10.1021/om1002045
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C104 H130 Li2 O13 Y4'
_chemical_formula_weight         1957.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.992(5)
_cell_angle_beta                 96.419(7)
_cell_angle_gamma                92.928(7)
_cell_formula_units_Z            1
_cell_length_a                   13.182(6)
_cell_length_b                   14.988(7)
_cell_length_c                   15.408(6)
_cell_measurement_reflns_used    732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.450
_cell_measurement_theta_min      2.675
_cell_volume                     2627(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.2054
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11096
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        7.29
_exptl_absorpt_coefficient_mu    2.243
_exptl_absorpt_correction_T_max  0.8068
_exptl_absorpt_correction_T_min  0.7296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9153
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0969P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                3402
_reflns_number_total             9153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1002045_si_001.cif
_cod_data_source_block           f60512b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2626.4(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065941
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.38595(6) 0.49938(6) 0.04110(6) 0.0557(3) Uani 1 1 d . . .
Y2 Y 0.49323(6) 0.27018(6) 0.00987(6) 0.0621(3) Uani 1 1 d . . .
O1 O 0.3431(4) 0.3179(4) 0.0435(4) 0.0721(17) Uani 1 1 d . . .
O2 O 0.5172(3) 0.4076(4) 0.0001(3) 0.0549(14) Uani 1 1 d . . .
C1 C 0.2631(7) 0.4434(8) -0.1379(7) 0.073(3) Uani 1 1 d . . .
H1A H 0.2822 0.4553 -0.1915 0.087 Uiso 1 1 calc R . .
C2 C 0.2776(6) 0.3558(7) -0.1292(6) 0.070(3) Uani 1 1 d . . .
H2A H 0.3039 0.2945 -0.1788 0.084 Uiso 1 1 calc R . .
C3 C 0.2230(7) 0.3592(7) -0.0549(7) 0.066(2) Uani 1 1 d . . .
C4 C 0.1738(6) 0.4477(8) -0.0193(7) 0.071(3) Uani 1 1 d . . .
H4A H 0.1219 0.4650 0.0254 0.085 Uiso 1 1 calc R . .
C5 C 0.2008(7) 0.4999(8) -0.0690(8) 0.080(3) Uani 1 1 d . . .
H5A H 0.1724 0.5614 -0.0630 0.096 Uiso 1 1 calc R . .
C6 C 0.2444(7) 0.2998(7) -0.0012(6) 0.069(2) Uani 1 1 d . . .
C7 C 0.1699(6) 0.2386(7) 0.0067(7) 0.070(3) Uani 1 1 d . . .
C8 C 0.1895(7) 0.1886(7) 0.0676(8) 0.075(3) Uani 1 1 d . . .
C9 C 0.2577(8) 0.2306(8) 0.1562(8) 0.097(3) Uani 1 1 d . . .
H9A H 0.2900 0.2973 0.1837 0.116 Uiso 1 1 calc R . .
C10 C 0.2790(9) 0.1744(11) 0.2052(9) 0.118(4) Uani 1 1 d . . .
H10A H 0.3275 0.2025 0.2632 0.142 Uiso 1 1 calc R . .
C11 C 0.2283(10) 0.0773(12) 0.1678(11) 0.127(5) Uani 1 1 d . . .
H11A H 0.2430 0.0398 0.2003 0.152 Uiso 1 1 calc R . .
C12 C 0.1587(10) 0.0374(9) 0.0858(10) 0.113(4) Uani 1 1 d . . .
H12A H 0.1225 -0.0270 0.0625 0.135 Uiso 1 1 calc R . .
C13 C 0.1391(8) 0.0899(8) 0.0344(8) 0.090(3) Uani 1 1 d . . .
H13A H 0.0911 0.0592 -0.0240 0.108 Uiso 1 1 calc R . .
C14 C 0.0634(7) 0.2194(7) -0.0525(10) 0.081(3) Uani 1 1 d . . .
C15 C -0.0229(11) 0.2384(8) -0.0084(10) 0.118(4) Uani 1 1 d . . .
H15A H -0.0158 0.2642 0.0607 0.142 Uiso 1 1 calc R . .
C16 C -0.1224(12) 0.2207(10) -0.0623(15) 0.135(6) Uani 1 1 d . . .
H16A H -0.1797 0.2391 -0.0301 0.162 Uiso 1 1 calc R . .
C17 C -0.1301(12) 0.1756(12) -0.1635(17) 0.140(6) Uani 1 1 d . . .
H17A H -0.1946 0.1606 -0.2020 0.168 Uiso 1 1 calc R . .
C18 C -0.0473(13) 0.1521(11) -0.2094(11) 0.144(5) Uani 1 1 d . . .
H18A H -0.0551 0.1208 -0.2791 0.173 Uiso 1 1 calc R . .
C19 C 0.0497(9) 0.1740(10) -0.1544(11) 0.123(5) Uani 1 1 d . . .
H19A H 0.1066 0.1574 -0.1875 0.148 Uiso 1 1 calc R . .
C20 C 0.4644(9) 0.6318(11) 0.2374(7) 0.098(4) Uani 1 1 d . . .
H20A H 0.5366 0.6604 0.2645 0.118 Uiso 1 1 calc R . .
C21 C 0.3874(12) 0.6797(8) 0.2122(7) 0.097(4) Uani 1 1 d . . .
H21A H 0.3978 0.7477 0.2181 0.116 Uiso 1 1 calc R . .
C22 C 0.2956(9) 0.6287(10) 0.1996(7) 0.097(3) Uani 1 1 d . . .
H22A H 0.2294 0.6538 0.1937 0.116 Uiso 1 1 calc R . .
C23 C 0.3087(10) 0.5474(9) 0.2139(7) 0.089(3) Uani 1 1 d . . .
H23A H 0.2538 0.5054 0.2205 0.107 Uiso 1 1 calc R . .
C24 C 0.4137(11) 0.5472(9) 0.2379(7) 0.093(3) Uani 1 1 d . . .
H24A H 0.4449 0.5058 0.2647 0.112 Uiso 1 1 calc R . .
C25 C 0.5322(9) 0.3124(11) 0.2035(8) 0.103(4) Uani 1 1 d . . .
H25A H 0.4822 0.3338 0.2504 0.124 Uiso 1 1 calc R . .
C26 C 0.5546(11) 0.2141(11) 0.1491(10) 0.114(5) Uani 1 1 d . . .
H26A H 0.5241 0.1542 0.1510 0.136 Uiso 1 1 calc R . .
C27 C 0.6444(11) 0.2184(11) 0.1075(9) 0.112(4) Uani 1 1 d . . .
H27A H 0.6858 0.1620 0.0755 0.134 Uiso 1 1 calc R . .
C28 C 0.6730(8) 0.3208(10) 0.1364(9) 0.092(3) Uani 1 1 d . . .
H28A H 0.7384 0.3486 0.1291 0.110 Uiso 1 1 calc R . .
C29 C 0.6027(9) 0.3785(9) 0.1955(7) 0.089(3) Uani 1 1 d . . .
H29A H 0.6113 0.4535 0.2368 0.106 Uiso 1 1 calc R . .
C30 C 0.3669(9) 0.1179(8) -0.1518(8) 0.095(3) Uani 1 1 d . . .
H30A H 0.2940 0.1207 -0.1700 0.114 Uiso 1 1 calc R . .
C31 C 0.4456(10) 0.1437(7) -0.1895(7) 0.087(3) Uani 1 1 d . . .
H31A H 0.4374 0.1655 -0.2402 0.104 Uiso 1 1 calc R . .
C32 C 0.5362(8) 0.1118(8) -0.1601(8) 0.089(3) Uani 1 1 d . . .
H32A H 0.6008 0.1066 -0.1873 0.107 Uiso 1 1 calc R . .
C33 C 0.5056(11) 0.0640(8) -0.1071(8) 0.101(3) Uani 1 1 d . . .
H33A H 0.5481 0.0235 -0.0868 0.121 Uiso 1 1 calc R . .
C34 C 0.4032(11) 0.0706(8) -0.1003(8) 0.097(3) Uani 1 1 d . . .
H34A H 0.3609 0.0348 -0.0755 0.116 Uiso 1 1 calc R . .
Li1 Li 0.2030(17) 0.688(2) 0.5246(17) 0.145(9) Uani 1 1 d . A .
O3 O 0.1001(7) 0.6452(9) 0.4050(6) 0.158(4) Uani 1 1 d . . .
O4 O 0.3151(7) 0.7820(8) 0.5438(7) 0.151(4) Uani 1 1 d . . .
O5 O 0.1217(10) 0.7515(11) 0.6340(7) 0.196(5) Uani 1 1 d D . .
O6 O 0.2435(9) 0.5626(9) 0.5150(8) 0.170(4) Uani 1 1 d D . .
C35 C 0.3554(12) 0.7827(13) 0.4697(12) 0.209(9) Uani 1 1 d . . .
H35A H 0.3145 0.8161 0.4402 0.251 Uiso 1 1 calc R . .
H35B H 0.3616 0.7136 0.4178 0.251 Uiso 1 1 calc R . .
C36 C 0.4571(16) 0.8420(16) 0.5199(17) 0.232(8) Uani 1 1 d U . .
H36A H 0.5096 0.8083 0.4801 0.278 Uiso 1 1 calc R . .
H36B H 0.4578 0.9105 0.5282 0.278 Uiso 1 1 calc R . .
C37 C 0.4752(18) 0.8474(19) 0.6094(14) 0.248(11) Uani 1 1 d . . .
H37A H 0.5149 0.9123 0.6585 0.298 Uiso 1 1 calc R . .
H37B H 0.5132 0.7920 0.6051 0.298 Uiso 1 1 calc R . .
C38 C 0.3804(16) 0.8389(18) 0.6362(13) 0.232(11) Uani 1 1 d . . .
H38A H 0.3587 0.9060 0.6759 0.279 Uiso 1 1 calc R . .
H38B H 0.3819 0.8031 0.6745 0.279 Uiso 1 1 calc R . .
C39 C 0.0712(12) 0.7006(13) 0.3525(13) 0.180(6) Uani 1 1 d . . .
H39A H 0.0390 0.7603 0.3947 0.216 Uiso 1 1 calc R . .
H39B H 0.1313 0.7233 0.3340 0.216 Uiso 1 1 calc R . .
C40 C 0.0004(12) 0.6303(16) 0.2646(13) 0.209(9) Uani 1 1 d . . .
H40A H -0.0640 0.6580 0.2615 0.250 Uiso 1 1 calc R . .
H40B H 0.0292 0.6127 0.2039 0.250 Uiso 1 1 calc R . .
C41 C -0.0128(16) 0.5457(17) 0.2794(17) 0.245(10) Uani 1 1 d U . .
H41A H -0.0806 0.5435 0.2976 0.294 Uiso 1 1 calc R . .
H41B H -0.0131 0.4844 0.2152 0.294 Uiso 1 1 calc R . .
C42 C 0.0553(16) 0.5392(16) 0.3482(16) 0.232(8) Uani 1 1 d U . .
H42A H 0.1058 0.4934 0.3173 0.279 Uiso 1 1 calc R . .
H42B H 0.0214 0.5177 0.3889 0.279 Uiso 1 1 calc R . .
C43 C 0.098(3) 0.8587(16) 0.684(3) 0.24(2) Uani 0.58(2) 1 d PDU A 1
H43A H 0.1610 0.9047 0.7221 0.290 Uiso 0.58(2) 1 calc PR A 1
H43B H 0.0696 0.8763 0.6347 0.290 Uiso 0.58(2) 1 calc PR A 1
C44 C 0.029(4) 0.869(4) 0.748(3) 0.23(2) Uani 0.58(2) 1 d PD A 1
H44A H -0.0403 0.8427 0.7117 0.273 Uiso 0.58(2) 1 calc PR A 1
H44B H 0.0303 0.9406 0.7991 0.273 Uiso 0.58(2) 1 calc PR A 1
C45 C 0.065(6) 0.808(6) 0.794(6) 0.44(6) Uani 0.58(2) 1 d PDU A 1
H45A H 0.0079 0.7775 0.8098 0.532 Uiso 0.58(2) 1 calc PR A 1
H45B H 0.1141 0.8491 0.8549 0.532 Uiso 0.58(2) 1 calc PR A 1
C46 C 0.114(4) 0.728(3) 0.715(2) 0.197(18) Uani 0.58(2) 1 d P A 1
H46A H 0.1816 0.7246 0.7430 0.237 Uiso 0.58(2) 1 calc PR A 1
H46B H 0.0730 0.6622 0.6878 0.237 Uiso 0.58(2) 1 calc PR A 1
C43' C 0.015(3) 0.759(4) 0.637(3) 0.167(18) Uani 0.42(2) 1 d PU A 2
H43C H -0.0047 0.8194 0.6350 0.200 Uiso 0.42(2) 1 calc PR A 2
H43D H -0.0266 0.6981 0.5817 0.200 Uiso 0.42(2) 1 calc PR A 2
C44' C 0.008(4) 0.765(5) 0.720(4) 0.21(2) Uani 0.42(2) 1 d PDU A 2
H44C H 0.0055 0.6973 0.7144 0.257 Uiso 0.42(2) 1 calc PR A 2
H44D H -0.0545 0.7939 0.7439 0.257 Uiso 0.42(2) 1 calc PR A 2
C45' C 0.100(3) 0.832(4) 0.789(2) 0.140(18) Uani 0.42(2) 1 d PD A 2
H45C H 0.0838 0.9022 0.8263 0.169 Uiso 0.42(2) 1 calc PR A 2
H45D H 0.1225 0.8096 0.8365 0.169 Uiso 0.42(2) 1 calc PR A 2
C46' C 0.173(3) 0.827(4) 0.734(3) 0.155(15) Uani 0.42(2) 1 d PU A 2
H46C H 0.2344 0.8041 0.7540 0.186 Uiso 0.42(2) 1 calc PR A 2
H46D H 0.1916 0.8931 0.7385 0.186 Uiso 0.42(2) 1 calc PR A 2
C47 C 0.2208(15) 0.5074(17) 0.5591(15) 0.235(10) Uani 0.756(17) 1 d PD A 3
H47A H 0.1490 0.4785 0.5387 0.282 Uiso 0.756(17) 1 calc PR A 3
H47B H 0.2340 0.5500 0.6317 0.282 Uiso 0.756(17) 1 calc PR A 3
C48 C 0.2882(19) 0.4249(15) 0.5254(17) 0.213(12) Uani 0.756(17) 1 d PDU A 3
H48A H 0.3259 0.4254 0.5835 0.256 Uiso 0.756(17) 1 calc PR A 3
H48B H 0.2465 0.3588 0.4850 0.256 Uiso 0.756(17) 1 calc PR A 3
C49 C 0.3615(19) 0.4383(17) 0.4658(19) 0.226(12) Uani 0.756(17) 1 d PDU A 3
H49A H 0.4314 0.4326 0.4880 0.271 Uiso 0.756(17) 1 calc PR A 3
H49B H 0.3423 0.3904 0.3945 0.271 Uiso 0.756(17) 1 calc PR A 3
C50 C 0.3466(13) 0.5444(18) 0.4912(19) 0.224(12) Uani 0.756(17) 1 d PDU A 3
H50A H 0.3970 0.5924 0.5485 0.269 Uiso 0.756(17) 1 calc PR A 3
H50B H 0.3557 0.5546 0.4349 0.269 Uiso 0.756(17) 1 calc PR A 3
C47' C 0.2208(15) 0.5074(17) 0.5591(15) 0.235(10) Uani 0.244(17) 1 d PD A 4
H47C H 0.2008 0.5496 0.6245 0.282 Uiso 0.244(17) 1 calc PR A 4
H47D H 0.2774 0.4711 0.5658 0.282 Uiso 0.244(17) 1 calc PR A 4
C48' C 0.131(4) 0.435(4) 0.483(4) 1.0(2) Uani 0.244(17) 1 d PDU A 4
H48C H 0.1005 0.3890 0.5031 1.227 Uiso 0.244(17) 1 calc PR A 4
H48D H 0.0793 0.4706 0.4674 1.227 Uiso 0.244(17) 1 calc PR A 4
C49' C 0.194(8) 0.383(2) 0.401(3) 0.42(8) Uani 0.244(17) 1 d PDU A 4
H49C H 0.2370 0.3372 0.4115 0.501 Uiso 0.244(17) 1 calc PR A 4
H49D H 0.1516 0.3454 0.3351 0.501 Uiso 0.244(17) 1 calc PR A 4
C50' C 0.254(5) 0.478(3) 0.417(3) 0.18(3) Uani 0.244(17) 1 d PDU A 4
H50C H 0.3260 0.4680 0.4140 0.210 Uiso 0.244(17) 1 calc PR A 4
H50D H 0.2289 0.4936 0.3650 0.210 Uiso 0.244(17) 1 calc PR A 4
O7 O 0.238(2) 0.1706(16) 0.580(2) 0.308(15) Uani 0.60 1 d PD . .
C51 C 0.206(3) 0.131(3) 0.478(3) 0.230(17) Uani 0.60 1 d PD . .
H51A H 0.1325 0.1304 0.4614 0.276 Uiso 0.60 1 calc PR . .
H51B H 0.2434 0.1669 0.4508 0.276 Uiso 0.60 1 calc PR . .
C52 C 0.233(3) 0.032(3) 0.4455(19) 0.26(2) Uani 0.60 1 d PD . .
H52A H 0.3063 0.0316 0.4615 0.315 Uiso 0.60 1 calc PR . .
H52B H 0.2088 -0.0147 0.3748 0.315 Uiso 0.60 1 calc PR . .
C53 C 0.166(3) 0.015(2) 0.519(3) 0.36(3) Uani 0.60 1 d PD . .
H53A H 0.0925 0.0063 0.4959 0.427 Uiso 0.60 1 calc PR . .
H53B H 0.1832 -0.0437 0.5257 0.427 Uiso 0.60 1 calc PR . .
C54 C 0.190(3) 0.091(3) 0.594(2) 0.210(14) Uani 0.60 1 d PDU . .
H54A H 0.2378 0.0782 0.6384 0.252 Uiso 0.60 1 calc PR . .
H54B H 0.1299 0.1138 0.6260 0.252 Uiso 0.60 1 calc PR . .
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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 Y1 O2 79.68(19) 2_665 .
O2 Y1 C2 105.4(2) 2_665 .
O2 Y1 C2 87.7(2) . .
O2 Y1 C3 133.7(2) 2_665 .
O2 Y1 C3 103.3(3) . .
C2 Y1 C3 30.7(2) . .
O2 Y1 C21 84.1(3) 2_665 .
O2 Y1 C21 125.7(4) . .
C2 Y1 C21 146.6(4) . .
C3 Y1 C21 124.5(4) . .
O2 Y1 C20 88.4(3) 2_665 .
O2 Y1 C20 98.0(3) . .
C2 Y1 C20 165.9(3) . .
C3 Y1 C20 135.3(3) . .
C21 Y1 C20 29.8(3) . .
O2 Y1 C22 108.4(3) 2_665 .
O2 Y1 C22 143.4(3) . .
C2 Y1 C22 122.1(3) . .
C3 Y1 C22 96.2(4) . .
C21 Y1 C22 28.5(3) . .
C20 Y1 C22 48.2(3) . .
O2 Y1 C24 117.5(3) 2_665 .
O2 Y1 C24 95.9(3) . .
C2 Y1 C24 137.0(4) . .
C3 Y1 C24 108.2(4) . .
C21 Y1 C24 48.7(3) . .
C20 Y1 C24 29.9(3) . .
C22 Y1 C24 48.1(3) . .
O2 Y1 C23 131.6(3) 2_665 .
O2 Y1 C23 121.4(3) . .
C2 Y1 C23 117.5(3) . .
C3 Y1 C23 86.8(3) . .
C21 Y1 C23 47.8(3) . .
C20 Y1 C23 48.7(3) . .
C22 Y1 C23 28.8(3) . .
C24 Y1 C23 29.5(3) . .
O2 Y1 C1 84.6(2) 2_665 .
O2 Y1 C1 105.4(3) . .
C2 Y1 C1 30.1(2) . .
C3 Y1 C1 49.7(3) . .
C21 Y1 C1 124.2(4) . .
C20 Y1 C1 153.9(4) . .
C22 Y1 C1 110.8(3) . .
C24 Y1 C1 152.0(4) . .
C23 Y1 C1 122.8(4) . .
O2 Y1 O1 149.17(19) 2_665 .
O2 Y1 O1 70.15(16) . .
C2 Y1 O1 68.1(3) . .
C3 Y1 O1 52.0(2) . .
C21 Y1 O1 118.6(3) . .
C20 Y1 O1 101.7(4) . .
C22 Y1 O1 99.7(3) . .
C24 Y1 O1 73.1(3) . .
C23 Y1 O1 72.6(3) . .
C1 Y1 O1 97.1(2) . .
O2 Y1 C4 124.6(2) 2_665 .
O2 Y1 C4 132.5(2) . .
C2 Y1 C4 49.0(3) . .
C3 Y1 C4 29.6(2) . .
C21 Y1 C4 99.0(4) . .
C20 Y1 C4 120.3(3) . .
C22 Y1 C4 73.1(3) . .
C24 Y1 C4 103.9(4) . .
C23 Y1 C4 75.4(3) . .
C1 Y1 C4 48.1(3) . .
O1 Y1 C4 75.1(2) . .
O2 Y2 O1 84.49(19) . .
O2 Y2 C31 95.1(3) . .
O1 Y2 C31 99.6(3) . .
O2 Y2 C29 86.3(3) . .
O1 Y2 C29 99.4(3) . .
C31 Y2 C29 161.0(4) . .
O2 Y2 C32 108.1(3) . .
O1 Y2 C32 127.3(3) . .
C31 Y2 C32 30.5(3) . .
C29 Y2 C32 131.5(4) . .
O2 Y2 C28 91.6(3) . .
O1 Y2 C28 129.2(4) . .
C31 Y2 C28 131.1(4) . .
C29 Y2 C28 29.9(3) . .
C32 Y2 C28 102.0(4) . .
O2 Y2 C30 112.8(3) . .
O1 Y2 C30 78.4(3) . .
C31 Y2 C30 29.4(3) . .
C29 Y2 C30 160.2(4) . .
C32 Y2 C30 49.3(3) . .
C28 Y2 C30 146.1(4) . .
O2 Y2 C25 110.9(3) . .
O1 Y2 C25 85.5(3) . .
C31 Y2 C25 153.9(4) . .
C29 Y2 C25 29.6(3) . .
C32 Y2 C25 130.9(4) . .
C28 Y2 C25 49.0(4) . .
C30 Y2 C25 131.3(4) . .
O2 Y2 C26 135.1(3) . .
O1 Y2 C26 102.8(4) . .
C31 Y2 C26 126.1(4) . .
C29 Y2 C26 48.9(3) . .
C32 Y2 C26 102.1(5) . .
C28 Y2 C26 49.4(3) . .
C30 Y2 C26 112.0(4) . .
C25 Y2 C26 29.1(3) . .
O2 Y2 C27 120.4(4) . .
O1 Y2 C27 132.2(4) . .
C31 Y2 C27 116.0(4) . .
C29 Y2 C27 49.0(4) . .
C32 Y2 C27 85.9(4) . .
C28 Y2 C27 29.6(3) . .
C30 Y2 C27 118.8(4) . .
C25 Y2 C27 48.7(4) . .
C26 Y2 C27 30.2(3) . .
O2 Y2 C34 141.3(3) . .
O1 Y2 C34 89.0(3) . .
C31 Y2 C34 48.5(3) . .
C29 Y2 C34 132.4(4) . .
C32 Y2 C34 49.2(3) . .
C28 Y2 C34 121.0(4) . .
C30 Y2 C34 28.9(3) . .
C25 Y2 C34 106.5(4) . .
C26 Y2 C34 83.5(4) . .
C27 Y2 C34 91.7(4) . .
O2 Y2 C33 137.8(3) . .
O1 Y2 C33 117.9(3) . .
C31 Y2 C33 48.6(3) . .
C29 Y2 C33 120.8(4) . .
C32 Y2 C33 29.7(3) . .
C28 Y2 C33 98.3(4) . .
C30 Y2 C33 47.7(3) . .
C25 Y2 C33 106.4(4) . .
C26 Y2 C33 77.6(4) . .
C27 Y2 C33 72.3(4) . .
C34 Y2 C33 28.9(3) . .
C6 O1 Y2 140.9(5) . .
C6 O1 Y1 94.8(5) . .
Y2 O1 Y1 93.33(17) . .
Y2 O2 Y1 147.8(3) . 2_665
Y2 O2 Y1 111.79(19) . .
Y1 O2 Y1 100.32(19) 2_665 .
C5 C1 C2 107.3(9) . .
C5 C1 Y1 78.3(5) . .
C2 C1 Y1 70.4(5) . .
C5 C1 H1A 125.8 . .
C2 C1 H1A 125.8 . .
Y1 C1 H1A 125.8 . .
C3 C2 C1 108.2(9) . .
C3 C2 Y1 75.4(4) . .
C1 C2 Y1 79.5(5) . .
C3 C2 H2A 124.8 . .
C1 C2 H2A 124.8 . .
Y1 C2 H2A 124.8 . .
C4 C3 C2 107.5(9) . .
C4 C3 C6 125.5(9) . .
C2 C3 C6 123.9(10) . .
C4 C3 Y1 80.7(5) . .
C2 C3 Y1 73.9(4) . .
C6 C3 Y1 96.2(5) . .
C5 C4 C3 107.9(9) . .
C5 C4 Y1 76.6(5) . .
C3 C4 Y1 69.7(4) . .
C5 C4 H4A 125.8 . .
C3 C4 H4A 125.8 . .
Y1 C4 H4A 125.8 . .
C1 C5 C4 109.0(10) . .
C1 C5 Y1 72.9(5) . .
C4 C5 Y1 74.7(5) . .
C1 C5 H5A 125.2 . .
C4 C5 H5A 125.2 . .
Y1 C5 H5A 125.2 . .
O1 C6 C7 123.6(8) . .
O1 C6 C3 113.2(7) . .
C7 C6 C3 123.1(8) . .
C6 C7 C8 122.8(8) . .
C6 C7 C14 118.3(8) . .
C8 C7 C14 118.9(7) . .
C9 C8 C13 115.9(9) . .
C9 C8 C7 124.3(8) . .
C13 C8 C7 119.7(9) . .
C8 C9 C10 120.9(10) . .
C8 C9 H9A 119.5 . .
C10 C9 H9A 119.5 . .
C11 C10 C9 120.2(11) . .
C11 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
C12 C11 C10 120.0(12) . .
C12 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
C11 C12 C13 120.8(12) . .
C11 C12 H12A 119.6 . .
C13 C12 H12A 119.6 . .
C12 C13 C8 122.1(11) . .
C12 C13 H13A 119.0 . .
C8 C13 H13A 119.0 . .
C19 C14 C15 116.9(11) . .
C19 C14 C7 120.4(10) . .
C15 C14 C7 122.5(12) . .
C14 C15 C16 123.2(14) . .
C14 C15 H15A 118.4 . .
C16 C15 H15A 118.4 . .
C17 C16 C15 116.4(16) . .
C17 C16 H16A 121.8 . .
C15 C16 H16A 121.8 . .
C18 C17 C16 121.7(17) . .
C18 C17 H17A 119.1 . .
C16 C17 H17A 119.1 . .
C17 C18 C19 120.6(15) . .
C17 C18 H18A 119.7 . .
C19 C18 H18A 119.7 . .
C14 C19 C18 121.0(13) . .
C14 C19 H19A 119.5 . .
C18 C19 H19A 119.5 . .
C21 C20 C24 106.1(10) . .
C21 C20 Y1 74.4(6) . .
C24 C20 Y1 75.3(5) . .
C21 C20 H20A 126.2 . .
C24 C20 H20A 126.2 . .
Y1 C20 H20A 126.2 . .
C22 C21 C20 109.0(11) . .
C22 C21 Y1 76.5(6) . .
C20 C21 Y1 75.8(7) . .
C22 C21 H21A 124.8 . .
C20 C21 H21A 124.8 . .
Y1 C21 H21A 124.8 . .
C21 C22 C23 109.7(12) . .
C21 C22 Y1 74.9(6) . .
C23 C22 Y1 75.9(6) . .
C21 C22 H22A 124.7 . .
C23 C22 H22A 124.7 . .
Y1 C22 H22A 124.7 . .
C22 C23 C24 108.1(10) . .
C22 C23 Y1 75.4(6) . .
C24 C23 Y1 75.2(6) . .
C22 C23 H23A 125.4 . .
C24 C23 H23A 125.4 . .
Y1 C23 H23A 125.4 . .
C23 C24 C20 107.1(10) . .
C23 C24 Y1 75.3(5) . .
C20 C24 Y1 74.8(5) . .
C23 C24 H24A 125.8 . .
C20 C24 H24A 125.8 . .
Y1 C24 H24A 125.8 . .
C26 C25 C29 109.2(12) . .
C26 C25 Y2 75.7(6) . .
C29 C25 Y2 74.2(5) . .
C26 C25 H25A 125.0 . .
C29 C25 H25A 125.0 . .
Y2 C25 H25A 125.0 . .
C25 C26 C27 107.4(11) . .
C25 C26 Y2 75.2(6) . .
C27 C26 Y2 75.3(6) . .
C25 C26 H26A 125.6 . .
C27 C26 H26A 125.6 . .
Y2 C26 H26A 125.6 . .
C28 C27 C26 107.6(12) . .
C28 C27 Y2 74.4(6) . .
C26 C27 Y2 74.5(6) . .
C28 C27 H27A 125.7 . .
C26 C27 H27A 125.7 . .
Y2 C27 H27A 125.7 . .
C27 C28 C29 107.5(11) . .
C27 C28 Y2 76.0(6) . .
C29 C28 Y2 74.3(5) . .
C27 C28 H28A 125.6 . .
C29 C28 H28A 125.6 . .
Y2 C28 H28A 125.6 . .
C25 C29 C28 108.3(11) . .
C25 C29 Y2 76.1(5) . .
C28 C29 Y2 75.8(5) . .
C25 C29 H29A 125.1 . .
C28 C29 H29A 125.1 . .
Y2 C29 H29A 125.1 . .
C34 C30 C31 109.4(11) . .
C34 C30 Y2 76.6(6) . .
C31 C30 Y2 74.3(5) . .
C34 C30 H30A 124.8 . .
C31 C30 H30A 124.8 . .
Y2 C30 H30A 124.8 . .
C30 C31 C32 107.9(10) . .
C30 C31 Y2 76.3(6) . .
C32 C31 Y2 75.0(5) . .
C30 C31 H31A 125.3 . .
C32 C31 H31A 125.3 . .
Y2 C31 H31A 125.3 . .
C33 C32 C31 105.3(10) . .
C33 C32 Y2 77.2(6) . .
C31 C32 Y2 74.5(6) . .
C33 C32 H32A 126.3 . .
C31 C32 H32A 126.3 . .
Y2 C32 H32A 126.3 . .
C34 C33 C32 109.5(11) . .
C34 C33 Y2 75.2(6) . .
C32 C33 Y2 73.0(6) . .
C34 C33 H33A 125.0 . .
C32 C33 H33A 125.0 . .
Y2 C33 H33A 125.0 . .
C30 C34 C33 107.8(11) . .
C30 C34 Y2 74.4(6) . .
C33 C34 Y2 75.8(6) . .
C30 C34 H34A 125.5 . .
C33 C34 H34A 125.5 . .
Y2 C34 H34A 125.5 . .
O4 Li1 O6 113.1(12) . .
O4 Li1 O3 115.9(13) . .
O6 Li1 O3 105.3(14) . .
O4 Li1 O5 110.1(15) . .
O6 Li1 O5 109.4(14) . .
O3 Li1 O5 102.4(11) . .
C42 O3 C39 111.1(12) . .
C42 O3 Li1 118.8(15) . .
C39 O3 Li1 129.4(14) . .
C35 O4 C38 112.1(12) . .
C35 O4 Li1 123.6(11) . .
C38 O4 Li1 122.3(12) . .
C43' O5 C46 82(2) . .
C43' O5 C46' 106(3) . .
C46 O5 C46' 62.9(19) . .
C43' O5 C43 67(2) . .
C46 O5 C43 99(2) . .
C46' O5 C43 58(2) . .
C43' O5 Li1 133(2) . .
C46 O5 Li1 127.8(18) . .
C46' O5 Li1 119(2) . .
C43 O5 Li1 127(2) . .
C47 O6 C50 106.4(11) . .
C47 O6 C50' 98(2) . .
C50 O6 C50' 62(2) . .
C47 O6 Li1 134.4(12) . .
C50 O6 Li1 113.7(14) . .
C50' O6 Li1 119(3) . .
O4 C35 C36 102.7(15) . .
O4 C35 H35A 111.2 . .
C36 C35 H35A 111.2 . .
O4 C35 H35B 111.2 . .
C36 C35 H35B 111.2 . .
H35A C35 H35B 109.1 . .
C37 C36 C35 107.5(18) . .
C37 C36 H36A 110.2 . .
C35 C36 H36A 110.2 . .
C37 C36 H36B 110.2 . .
C35 C36 H36B 110.2 . .
H36A C36 H36B 108.5 . .
C36 C37 C38 106(2) . .
C36 C37 H37A 110.4 . .
C38 C37 H37A 110.4 . .
C36 C37 H37B 110.4 . .
C38 C37 H37B 110.4 . .
H37A C37 H37B 108.6 . .
C37 C38 O4 103.7(15) . .
C37 C38 H38A 111.0 . .
O4 C38 H38A 111.0 . .
C37 C38 H38B 111.0 . .
O4 C38 H38B 111.0 . .
H38A C38 H38B 109.0 . .
C40 C39 O3 106.3(14) . .
C40 C39 H39A 110.5 . .
O3 C39 H39A 110.5 . .
C40 C39 H39B 110.5 . .
O3 C39 H39B 110.5 . .
H39A C39 H39B 108.7 . .
C41 C40 C39 101.6(14) . .
C41 C40 H40A 111.4 . .
C39 C40 H40A 111.4 . .
C41 C40 H40B 111.4 . .
C39 C40 H40B 111.4 . .
H40A C40 H40B 109.3 . .
C42 C41 C40 119(2) . .
C42 C41 H41A 107.5 . .
C40 C41 H41A 107.5 . .
C42 C41 H41B 107.5 . .
C40 C41 H41B 107.5 . .
H41A C41 H41B 107.0 . .
C41 C42 O3 98.8(17) . .
C41 C42 H42A 112.0 . .
O3 C42 H42A 112.0 . .
C41 C42 H42B 112.0 . .
O3 C42 H42B 112.0 . .
H42A C42 H42B 109.7 . .
C44 C43 O5 109(2) . .
C44 C43 H43A 109.9 . .
O5 C43 H43A 109.9 . .
C44 C43 H43B 109.9 . .
O5 C43 H43B 109.9 . .
H43A C43 H43B 108.3 . .
C43 C44 C45 104(2) . .
C43 C44 H44A 111.0 . .
C45 C44 H44A 111.0 . .
C43 C44 H44B 111.0 . .
C45 C44 H44B 111.0 . .
H44A C44 H44B 109.0 . .
C44 C45 C46 102(4) . .
C44 C45 H45A 111.3 . .
C46 C45 H45A 111.3 . .
C44 C45 H45B 111.3 . .
C46 C45 H45B 111.3 . .
H45A C45 H45B 109.2 . .
O5 C46 C45 111(3) . .
O5 C46 H46A 109.4 . .
C45 C46 H46A 109.4 . .
O5 C46 H46B 109.4 . .
C45 C46 H46B 109.4 . .
H46A C46 H46B 108.0 . .
C44' C43' O5 101(4) . .
C44' C43' H43C 111.6 . .
O5 C43' H43C 111.6 . .
C44' C43' H43D 111.6 . .
O5 C43' H43D 111.6 . .
H43C C43' H43D 109.4 . .
C43' C44' C45' 106(4) . .
C43' C44' H44C 110.6 . .
C45' C44' H44C 110.6 . .
C43' C44' H44D 110.6 . .
C45' C44' H44D 110.6 . .
H44C C44' H44D 108.7 . .
C46' C45' C44' 108(3) . .
C46' C45' H45C 110.1 . .
C44' C45' H45C 110.1 . .
C46' C45' H45D 110.1 . .
C44' C45' H45D 110.1 . .
H45C C45' H45D 108.4 . .
C45' C46' O5 101(3) . .
C45' C46' H46C 111.6 . .
O5 C46' H46C 111.6 . .
C45' C46' H46D 111.6 . .
O5 C46' H46D 111.6 . .
H46C C46' H46D 109.4 . .
O6 C47 C48 105.7(12) . .
O6 C47 H47A 110.6 . .
C48 C47 H47A 110.6 . .
O6 C47 H47B 110.6 . .
C48 C47 H47B 110.6 . .
H47A C47 H47B 108.7 . .
C49 C48 C47 111.2(16) . .
C49 C48 H48A 109.4 . .
C47 C48 H48A 109.4 . .
C49 C48 H48B 109.4 . .
C47 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
C50 C49 C48 98.0(17) . .
C50 C49 H49A 112.2 . .
C48 C49 H49A 112.2 . .
C50 C49 H49B 112.2 . .
C48 C49 H49B 112.2 . .
H49A C49 H49B 109.8 . .
O6 C50 C49 108.8(16) . .
O6 C50 H50A 109.9 . .
C49 C50 H50A 109.9 . .
O6 C50 H50B 109.9 . .
C49 C50 H50B 109.9 . .
H50A C50 H50B 108.3 . .
C49' C48' H48C 112.7 . .
C49' C48' H48D 112.7 . .
H48C C48' H48D 110.2 . .
C50' C49' C48' 96.3(13) . .
C50' C49' H49C 112.5 . .
C48' C49' H49C 112.5 . .
C50' C49' H49D 112.5 . .
C48' C49' H49D 112.5 . .
H49C C49' H49D 110.0 . .
O6 C50' C49' 109.1(15) . .
O6 C50' H50C 109.9 . .
C49' C50' H50C 109.9 . .
O6 C50' H50D 109.9 . .
C49' C50' H50D 109.9 . .
H50C C50' H50D 108.3 . .
C51 O7 C54 100.3(16) . .
C52 C51 O7 98(2) . .
C52 C51 H51A 112.2 . .
O7 C51 H51A 112.2 . .
C52 C51 H51B 112.2 . .
O7 C51 H51B 112.2 . .
H51A C51 H51B 109.8 . .
C51 C52 C53 92.4(19) . .
C51 C52 H52A 113.2 . .
C53 C52 H52A 113.2 . .
C51 C52 H52B 113.2 . .
C53 C52 H52B 113.2 . .
H52A C52 H52B 110.6 . .
C54 C53 C52 101.6(19) . .
C54 C53 H53A 111.4 . .
C52 C53 H53A 111.4 . .
C54 C53 H53B 111.4 . .
C52 C53 H53B 111.4 . .
H53A C53 H53B 109.3 . .
C53 C54 O7 112.5(17) . .
C53 C54 H54A 109.1 . .
O7 C54 H54A 109.1 . .
C53 C54 H54B 109.1 . .
O7 C54 H54B 109.1 . .
H54A C54 H54B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O2 2.199(4) 2_665
Y1 O2 2.220(5) .
Y1 C2 2.632(7) .
Y1 C3 2.652(7) .
Y1 C21 2.708(10) .
Y1 C20 2.726(9) .
Y1 C22 2.727(10) .
Y1 C24 2.731(9) .
Y1 C23 2.733(9) .
Y1 C1 2.748(8) .
Y1 O1 2.769(5) .
Y1 C4 2.790(8) .
Y2 O2 2.147(4) .
Y2 O1 2.170(6) .
Y2 C31 2.688(9) .
Y2 C29 2.690(8) .
Y2 C32 2.694(10) .
Y2 C28 2.709(9) .
Y2 C30 2.713(9) .
Y2 C25 2.713(9) .
Y2 C26 2.719(10) .
Y2 C27 2.729(10) .
Y2 C34 2.739(9) .
Y2 C33 2.746(10) .
O1 C6 1.351(9) .
O2 Y1 2.199(4) 2_665
C1 C5 1.383(12) .
C1 C2 1.403(11) .
C1 H1A 0.9800 .
C2 C3 1.401(11) .
C2 H2A 0.9800 .
C3 C4 1.395(11) .
C3 C6 1.497(11) .
C4 C5 1.392(11) .
C4 H4A 0.9800 .
C5 H5A 0.9800 .
C6 C7 1.364(10) .
C7 C8 1.469(11) .
C7 C14 1.517(12) .
C8 C9 1.380(12) .
C8 C13 1.408(12) .
C9 C10 1.397(13) .
C9 H9A 0.9300 .
C10 C11 1.378(14) .
C10 H10A 0.9300 .
C11 C12 1.323(14) .
C11 H11A 0.9300 .
C12 C13 1.374(13) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C19 1.360(13) .
C14 C15 1.362(13) .
C15 C16 1.410(16) .
C15 H15A 0.9300 .
C16 C17 1.355(17) .
C16 H16A 0.9300 .
C17 C18 1.336(17) .
C17 H17A 0.9300 .
C18 C19 1.381(15) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C21 1.397(14) .
C20 C24 1.407(13) .
C20 H20A 0.9800 .
C21 C22 1.339(12) .
C21 H21A 0.9800 .
C22 C23 1.356(13) .
C22 H22A 0.9800 .
C23 C24 1.393(13) .
C23 H23A 0.9800 .
C24 H24A 0.9800 .
C25 C26 1.365(15) .
C25 C29 1.382(12) .
C25 H25A 0.9800 .
C26 C27 1.420(15) .
C26 H26A 0.9800 .
C27 C28 1.391(14) .
C27 H27A 0.9800 .
C28 C29 1.394(13) .
C28 H28A 0.9800 .
C29 H29A 0.9800 .
C30 C34 1.363(13) .
C30 C31 1.369(12) .
C30 H30A 0.9800 .
C31 C32 1.418(13) .
C31 H31A 0.9800 .
C32 C33 1.397(13) .
C32 H32A 0.9800 .
C33 C34 1.371(13) .
C33 H33A 0.9800 .
C34 H34A 0.9800 .
Li1 O4 1.88(3) .
Li1 O6 1.92(3) .
Li1 O3 1.96(2) .
Li1 O5 1.96(2) .
O3 C42 1.442(19) .
O3 C39 1.452(15) .
O4 C35 1.317(14) .
O4 C38 1.404(17) .
O5 C43' 1.42(4) .
O5 C46 1.45(3) .
O5 C46' 1.46(4) .
O5 C43 1.473(10) .
O6 C47 1.343(16) .
O6 C50 1.452(9) .
O6 C50' 1.454(10) .
C35 C36 1.47(2) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.33(2) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.38(2) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.431(17) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.40(2) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.36(2) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.38(4) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.471(10) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.47(8) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C43' C44' 1.26(5) .
C43' H43C 0.9700 .
C43' H43D 0.9700 .
C44' C45' 1.472(11) .
C44' H44C 0.9700 .
C44' H44D 0.9700 .
C45' C46' 1.34(4) .
C45' H45C 0.9700 .
C45' H45D 0.9700 .
C46' H46C 0.9700 .
C46' H46D 0.9700 .
C47 C48 1.478(10) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.474(10) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.472(10) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C48' C49' 1.497(10) .
C48' H48C 0.9700 .
C48' H48D 0.9700 .
C49' C50' 1.494(10) .
C49' H49C 0.9700 .
C49' H49D 0.9700 .
C50' H50C 0.9700 .
C50' H50D 0.9700 .
O7 C51 1.39(3) .
O7 C54 1.44(3) .
C51 C52 1.39(4) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.63(4) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.15(3) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
