#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306464.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_4306464
loop_
_publ_author_name
'Mathias U. Kramer'
'Dominique Robert'
'Stefan Arndt'
'Peter M. Zeimentz'
'Thomas P. Spaniol'
'Ahmed Yahia'
'Laurent Maron'
'Odile Eisenstein'
'Jun Okuda'
_publ_contact_author_address
;
        Institute for Inorganic Chemistry
        RWTH Aachen University
        Landoltweg 1
        D-52074 Aachen
        Germany
;
_publ_contact_author_email       jun.okuda@ac.rwth-aachen.de
_publ_contact_author_fax         '0049 241 8092644'
_publ_contact_author_name        'Jun Okuda'
_publ_contact_author_phone       '0049 241 8094645'
_publ_section_title
;
Cationic Methyl Complexes of the Rare-Earth Metals: An Experimental and
Computational Study on Synthesis, Structure, and Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9265
_journal_page_last               9278
_journal_paper_doi               10.1021/ic801259n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
;

   (C34 H53 O6 Y 2+) (C24 H20 B -)2

;
_chemical_formula_sum            'C82 H93 B2 O6 Y'
_chemical_formula_weight         1285.17
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.161(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7646(13)
_cell_length_b                   19.2695(13)
_cell_length_c                   17.8918(12)
_cell_measurement_reflns_used    4878
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      21.57
_cell_measurement_theta_min      2.11
_cell_volume                     6745.2(8)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            90046
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.8303
_exptl_absorpt_correction_T_min  0.7213
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         16926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0524
_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)+(0.0601P)²+3.7197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                11023
_reflns_number_total             16926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801259n_si_002_08.cif
_cod_data_source_block           6
_cod_database_code               4306464
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y Y 0.237530(12) -0.014213(13) -0.247161(13) 0.02236(7) Uani 1 1 d . . .
O1 O 0.24806(9) -0.05479(9) -0.34769(9) 0.0256(4) Uani 1 1 d . . .
O2 O 0.23092(9) 0.03385(10) -0.12644(10) 0.0347(5) Uani 1 1 d . . .
O3 O 0.20688(9) 0.09490(9) -0.29561(11) 0.0320(4) Uani 1 1 d . . .
O4 O 0.25178(9) -0.11955(9) -0.18396(10) 0.0296(4) Uani 1 1 d . . .
O5 O 0.34783(9) 0.02455(10) -0.21471(11) 0.0357(5) Uani 1 1 d . . .
O6 O 0.12178(9) -0.03636(10) -0.25444(10) 0.0312(4) Uani 1 1 d . . .
B1 B 0.47058(15) -0.76345(16) 0.07639(17) 0.0270(6) Uani 1 1 d . . .
B2 B -0.00027(14) 0.29909(14) -0.55243(15) 0.0215(6) Uani 1 1 d . . .
C1 C 0.26401(13) -0.09036(13) -0.41241(14) 0.0245(5) Uani 1 1 d . . .
C2 C 0.34202(13) -0.09363(13) -0.40578(13) 0.0243(5) Uani 1 1 d . . .
C3 C 0.37799(14) -0.03393(14) -0.42047(15) 0.0314(6) Uani 1 1 d . . .
H3 H 0.3534 0.0074 -0.4349 0.038 Uiso 1 1 calc R . .
C4 C 0.44830(15) -0.03366(16) -0.41449(16) 0.0377(7) Uani 1 1 d . . .
H4 H 0.4716 0.0073 -0.4259 0.045 Uiso 1 1 calc R . .
C5 C 0.48483(14) -0.09290(17) -0.39185(15) 0.0369(7) Uani 1 1 d . . .
H5 H 0.5333 -0.0930 -0.3875 0.044 Uiso 1 1 calc R . .
C6 C 0.45061(15) -0.15150(16) -0.37570(16) 0.0382(7) Uani 1 1 d . . .
H6 H 0.4756 -0.1922 -0.3595 0.046 Uiso 1 1 calc R . .
C7 C 0.37968(14) -0.15218(14) -0.38272(15) 0.0318(6) Uani 1 1 d . . .
H7 H 0.3568 -0.1934 -0.3715 0.038 Uiso 1 1 calc R . .
C8 C 0.23531(13) -0.05169(13) -0.48478(14) 0.0258(5) Uani 1 1 d . . .
C9 C 0.25709(14) -0.06921(15) -0.55315(15) 0.0317(6) Uani 1 1 d . . .
H9 H 0.2895 -0.1054 -0.5544 0.038 Uiso 1 1 calc R . .
C10 C 0.23236(15) -0.03483(17) -0.61892(16) 0.0391(7) Uani 1 1 d . . .
H10 H 0.2484 -0.0470 -0.6648 0.047 Uiso 1 1 calc R . .
C11 C 0.18445(15) 0.01723(16) -0.61857(17) 0.0393(7) Uani 1 1 d . . .
H11 H 0.1676 0.0411 -0.6639 0.047 Uiso 1 1 calc R . .
C12 C 0.16145(15) 0.03422(15) -0.55186(17) 0.0371(7) Uani 1 1 d . . .
H12 H 0.1281 0.0696 -0.5513 0.045 Uiso 1 1 calc R . .
C13 C 0.18656(14) 0.00005(13) -0.48540(15) 0.0298(6) Uani 1 1 d . . .
H13 H 0.1701 0.0123 -0.4398 0.036 Uiso 1 1 calc R . .
C14 C 0.23021(14) -0.16215(13) -0.41447(16) 0.0317(6) Uani 1 1 d . . .
H14A H 0.2439 -0.1893 -0.4561 0.048 Uiso 1 1 calc R . .
H14B H 0.1804 -0.1568 -0.4220 0.048 Uiso 1 1 calc R . .
H14C H 0.2447 -0.1862 -0.3666 0.048 Uiso 1 1 calc R . .
C15 C 0.20879(15) 0.10330(16) -0.10739(18) 0.0421(8) Uani 1 1 d . . .
H15A H 0.1596 0.1031 -0.1021 0.050 Uiso 1 1 calc R . .
H15B H 0.2162 0.1368 -0.1474 0.050 Uiso 1 1 calc R . .
C16 C 0.25111(17) 0.12278(17) -0.03372(17) 0.0452(8) Uani 1 1 d . . .
H16A H 0.2828 0.1610 -0.0414 0.054 Uiso 1 1 calc R . .
H16B H 0.2213 0.1381 0.0032 0.054 Uiso 1 1 calc R . .
C17 C 0.2904(2) 0.0589(2) -0.0055(2) 0.0768(14) Uani 1 1 d . . .
H17A H 0.3398 0.0650 -0.0082 0.092 Uiso 1 1 calc R . .
H17B H 0.2845 0.0490 0.0474 0.092 Uiso 1 1 calc R . .
C18 C 0.2618(2) 0.00151(19) -0.05612(18) 0.0585(10) Uani 1 1 d . . .
H18A H 0.2984 -0.0310 -0.0656 0.070 Uiso 1 1 calc R . .
H18B H 0.2270 -0.0246 -0.0329 0.070 Uiso 1 1 calc R . .
C19 C 0.24832(15) 0.13152(16) -0.34517(18) 0.0425(7) Uani 1 1 d . . .
H19A H 0.2749 0.0981 -0.3713 0.051 Uiso 1 1 calc R . .
H19B H 0.2805 0.1639 -0.3155 0.051 Uiso 1 1 calc R . .
C20 C 0.19845(17) 0.17075(17) -0.4015(2) 0.0505(8) Uani 1 1 d . . .
H20A H 0.2162 0.2175 -0.4110 0.061 Uiso 1 1 calc R . .
H20B H 0.1895 0.1453 -0.4500 0.061 Uiso 1 1 calc R . .
C21 C 0.1372(2) 0.1755(3) -0.3663(2) 0.111(2) Uani 1 1 d . . .
H21A H 0.1330 0.2231 -0.3464 0.133 Uiso 1 1 calc R . .
H21B H 0.0967 0.1666 -0.4045 0.133 Uiso 1 1 calc R . .
C22 C 0.13857(15) 0.12669(16) -0.3061(2) 0.0487(8) Uani 1 1 d . . .
H22A H 0.1030 0.0908 -0.3190 0.058 Uiso 1 1 calc R . .
H22B H 0.1301 0.1504 -0.2592 0.058 Uiso 1 1 calc R . .
C23 C 0.31172(14) -0.16410(14) -0.18659(17) 0.0348(6) Uani 1 1 d . . .
H23A H 0.3491 -0.1515 -0.1460 0.042 Uiso 1 1 calc R . .
H23B H 0.3286 -0.1598 -0.2359 0.042 Uiso 1 1 calc R . .
C24 C 0.28683(18) -0.23663(16) -0.1754(2) 0.0495(8) Uani 1 1 d . . .
H24A H 0.3246 -0.2671 -0.1526 0.059 Uiso 1 1 calc R . .
H24B H 0.2652 -0.2571 -0.2237 0.059 Uiso 1 1 calc R . .
C25 C 0.23516(16) -0.22511(17) -0.1219(2) 0.0508(9) Uani 1 1 d . . .
H25A H 0.2024 -0.2642 -0.1240 0.061 Uiso 1 1 calc R . .
H25B H 0.2579 -0.2192 -0.0694 0.061 Uiso 1 1 calc R . .
C26 C 0.20040(16) -0.15984(18) -0.1513(2) 0.0522(9) Uani 1 1 d . . .
H26A H 0.1610 -0.1705 -0.1903 0.063 Uiso 1 1 calc R . .
H26B H 0.1838 -0.1337 -0.1099 0.063 Uiso 1 1 calc R . .
C27 C 0.41027(14) -0.01312(18) -0.2212(2) 0.0480(8) Uani 1 1 d . . .
H27A H 0.4046 -0.0420 -0.2675 0.058 Uiso 1 1 calc R . .
H27B H 0.4229 -0.0436 -0.1769 0.058 Uiso 1 1 calc R . .
C28 C 0.4630(2) 0.0405(3) -0.2249(4) 0.139(3) Uani 1 1 d . . .
H28A H 0.4754 0.0435 -0.2765 0.167 Uiso 1 1 calc R . .
H28B H 0.5046 0.0297 -0.1892 0.167 Uiso 1 1 calc R . .
C29 C 0.4308(2) 0.1088(3) -0.2031(4) 0.120(2) Uani 1 1 d . . .
H29A H 0.4608 0.1318 -0.1613 0.143 Uiso 1 1 calc R . .
H29B H 0.4238 0.1408 -0.2468 0.143 Uiso 1 1 calc R . .
C30 C 0.36939(18) 0.09141(19) -0.1809(3) 0.0747(13) Uani 1 1 d . . .
H30A H 0.3348 0.1273 -0.1978 0.090 Uiso 1 1 calc R . .
H30B H 0.3743 0.0882 -0.1252 0.090 Uiso 1 1 calc R . .
C31 C 0.08060(13) -0.07160(16) -0.31763(16) 0.0371(7) Uani 1 1 d . . .
H31A H 0.0851 -0.1226 -0.3125 0.045 Uiso 1 1 calc R . .
H31B H 0.0948 -0.0574 -0.3663 0.045 Uiso 1 1 calc R . .
C32 C 0.00879(15) -0.04920(17) -0.3132(2) 0.0519(9) Uani 1 1 d . . .
H32A H -0.0243 -0.0859 -0.3322 0.062 Uiso 1 1 calc R . .
H32B H -0.0027 -0.0061 -0.3424 0.062 Uiso 1 1 calc R . .
C33 C 0.00923(19) -0.0370(3) -0.2300(3) 0.104(2) Uani 1 1 d . . .
H33A H -0.0233 0.0004 -0.2219 0.125 Uiso 1 1 calc R . .
H33B H -0.0045 -0.0798 -0.2055 0.125 Uiso 1 1 calc R . .
C34 C 0.07675(16) -0.0178(2) -0.19888(19) 0.0532(9) Uani 1 1 d . . .
H34A H 0.0908 -0.0428 -0.1508 0.064 Uiso 1 1 calc R . .
H34B H 0.0791 0.0327 -0.1887 0.064 Uiso 1 1 calc R . .
C35 C 0.42252(12) -0.72208(13) 0.00792(14) 0.0247(5) Uani 1 1 d . . .
C36 C 0.41084(13) -0.74653(14) -0.06598(14) 0.0278(6) Uani 1 1 d . . .
H36 H 0.4335 -0.7877 -0.0778 0.033 Uiso 1 1 calc R . .
C37 C 0.36778(13) -0.71375(14) -0.12314(15) 0.0307(6) Uani 1 1 d . . .
H37 H 0.3621 -0.7321 -0.1729 0.037 Uiso 1 1 calc R . .
C38 C 0.33316(13) -0.65443(14) -0.10771(15) 0.0292(6) Uani 1 1 d . . .
H38 H 0.3033 -0.6318 -0.1464 0.035 Uiso 1 1 calc R . .
C39 C 0.34268(13) -0.62852(14) -0.03492(15) 0.0302(6) Uani 1 1 d . . .
H39 H 0.3187 -0.5881 -0.0232 0.036 Uiso 1 1 calc R . .
C40 C 0.38693(13) -0.66122(14) 0.02093(15) 0.0285(6) Uani 1 1 d . . .
H40 H 0.3935 -0.6417 0.0702 0.034 Uiso 1 1 calc R . .
C41 C 0.42037(14) -0.80918(14) 0.12396(14) 0.0290(6) Uani 1 1 d . . .
C42 C 0.35051(14) -0.79698(15) 0.11944(15) 0.0327(6) Uani 1 1 d . . .
H42 H 0.3311 -0.7596 0.0890 0.039 Uiso 1 1 calc R . .
C43 C 0.30771(16) -0.83703(17) 0.15743(16) 0.0422(7) Uani 1 1 d . . .
H43 H 0.2604 -0.8261 0.1528 0.051 Uiso 1 1 calc R . .
C44 C 0.33265(19) -0.89158(18) 0.20111(16) 0.0476(8) Uani 1 1 d . . .
H44 H 0.3030 -0.9201 0.2252 0.057 Uiso 1 1 calc R . .
C45 C 0.4016(2) -0.90434(18) 0.20955(17) 0.0514(9) Uani 1 1 d . . .
H45 H 0.4203 -0.9411 0.2413 0.062 Uiso 1 1 calc R . .
C46 C 0.44448(17) -0.86368(17) 0.17179(17) 0.0451(8) Uani 1 1 d . . .
H46 H 0.4920 -0.8736 0.1790 0.054 Uiso 1 1 calc R . .
C47 C 0.52287(14) -0.81467(14) 0.03726(15) 0.0296(6) Uani 1 1 d . . .
C48 C 0.51110(18) -0.88440(16) 0.0221(2) 0.0544(9) Uani 1 1 d . . .
H48 H 0.4724 -0.9057 0.0385 0.065 Uiso 1 1 calc R . .
C49 C 0.5536(2) -0.92482(18) -0.0164(2) 0.0688(12) Uani 1 1 d . . .
H49 H 0.5438 -0.9727 -0.0245 0.083 Uiso 1 1 calc R . .
C50 C 0.60930(17) -0.89608(17) -0.04243(19) 0.0493(9) Uani 1 1 d . . .
H50 H 0.6382 -0.9234 -0.0688 0.059 Uiso 1 1 calc R . .
C51 C 0.62204(15) -0.82756(17) -0.02951(16) 0.0394(7) Uani 1 1 d . . .
H51 H 0.6600 -0.8065 -0.0477 0.047 Uiso 1 1 calc R . .
C52 C 0.58036(14) -0.78790(15) 0.01001(15) 0.0327(6) Uani 1 1 d . . .
H52 H 0.5914 -0.7404 0.0189 0.039 Uiso 1 1 calc R . .
C53 C 0.51772(13) -0.70846(14) 0.13177(15) 0.0281(6) Uani 1 1 d . . .
C54 C 0.53853(14) -0.72051(16) 0.20865(15) 0.0351(6) Uani 1 1 d . . .
H54 H 0.5222 -0.7609 0.2307 0.042 Uiso 1 1 calc R . .
C55 C 0.58175(15) -0.67638(18) 0.25418(17) 0.0441(8) Uani 1 1 d . . .
H55 H 0.5944 -0.6869 0.3062 0.053 Uiso 1 1 calc R . .
C56 C 0.60644(14) -0.61720(17) 0.22428(18) 0.0419(8) Uani 1 1 d . . .
H56 H 0.6362 -0.5868 0.2552 0.050 Uiso 1 1 calc R . .
C57 C 0.58730(14) -0.60273(15) 0.14877(17) 0.0365(7) Uani 1 1 d . . .
H57 H 0.6037 -0.5620 0.1274 0.044 Uiso 1 1 calc R . .
C58 C 0.54385(13) -0.64778(14) 0.10389(15) 0.0310(6) Uani 1 1 d . . .
H58 H 0.5314 -0.6368 0.0520 0.037 Uiso 1 1 calc R . .
C59 C 0.04223(13) 0.36290(13) -0.50612(14) 0.0249(5) Uani 1 1 d . . .
C60 C 0.08183(14) 0.35449(15) -0.43566(15) 0.0336(6) Uani 1 1 d . . .
H60 H 0.0826 0.3102 -0.4122 0.040 Uiso 1 1 calc R . .
C61 C 0.12016(15) 0.40777(16) -0.39815(17) 0.0398(7) Uani 1 1 d . . .
H61 H 0.1456 0.3996 -0.3498 0.048 Uiso 1 1 calc R . .
C62 C 0.12133(16) 0.47258(15) -0.43092(17) 0.0404(7) Uani 1 1 d . . .
H62 H 0.1480 0.5090 -0.4061 0.048 Uiso 1 1 calc R . .
C63 C 0.08295(17) 0.48315(15) -0.50041(18) 0.0417(7) Uani 1 1 d . . .
H63 H 0.0829 0.5274 -0.5237 0.050 Uiso 1 1 calc R . .
C64 C 0.04425(15) 0.42938(14) -0.53682(16) 0.0336(6) Uani 1 1 d . . .
H64 H 0.0181 0.4383 -0.5846 0.040 Uiso 1 1 calc R . .
C65 C -0.07186(13) 0.32808(12) -0.60058(14) 0.0240(5) Uani 1 1 d . . .
C66 C -0.13545(13) 0.32147(13) -0.57510(16) 0.0298(6) Uani 1 1 d . . .
H66 H -0.1373 0.2994 -0.5280 0.036 Uiso 1 1 calc R . .
C67 C -0.19579(14) 0.34582(14) -0.61593(17) 0.0352(6) Uani 1 1 d . . .
H67 H -0.2376 0.3404 -0.5961 0.042 Uiso 1 1 calc R . .
C68 C -0.19574(14) 0.37770(14) -0.68465(16) 0.0351(6) Uani 1 1 d . . .
H68 H -0.2371 0.3937 -0.7129 0.042 Uiso 1 1 calc R . .
C69 C -0.13417(14) 0.38589(14) -0.71179(15) 0.0331(6) Uani 1 1 d . . .
H69 H -0.1330 0.4080 -0.7591 0.040 Uiso 1 1 calc R . .
C70 C -0.07429(14) 0.36205(14) -0.67033(14) 0.0290(6) Uani 1 1 d . . .
H70 H -0.0326 0.3690 -0.6901 0.035 Uiso 1 1 calc R . .
C71 C 0.05057(13) 0.26454(12) -0.60850(14) 0.0226(5) Uani 1 1 d . . .
C72 C 0.11919(13) 0.25285(13) -0.58076(15) 0.0291(6) Uani 1 1 d . . .
H72 H 0.1359 0.2679 -0.5310 0.035 Uiso 1 1 calc R . .
C73 C 0.16435(14) 0.22027(15) -0.62246(16) 0.0352(6) Uani 1 1 d . . .
H73 H 0.2105 0.2128 -0.6008 0.042 Uiso 1 1 calc R . .
C74 C 0.14210(15) 0.19893(14) -0.69491(16) 0.0367(7) Uani 1 1 d . . .
H74 H 0.1729 0.1773 -0.7240 0.044 Uiso 1 1 calc R . .
C75 C 0.07477(15) 0.20907(14) -0.72521(15) 0.0351(6) Uani 1 1 d . . .
H75 H 0.0589 0.1944 -0.7753 0.042 Uiso 1 1 calc R . .
C76 C 0.02989(14) 0.24098(13) -0.68214(14) 0.0285(6) Uani 1 1 d . . .
H76 H -0.0165 0.2469 -0.7037 0.034 Uiso 1 1 calc R . .
C77 C -0.01866(12) 0.23743(13) -0.49508(13) 0.0223(5) Uani 1 1 d . . .
C78 C -0.04223(13) 0.25165(14) -0.42603(14) 0.0277(6) Uani 1 1 d . . .
H78 H -0.0452 0.2986 -0.4107 0.033 Uiso 1 1 calc R . .
C79 C -0.06134(13) 0.19978(15) -0.37947(15) 0.0327(6) Uani 1 1 d . . .
H79 H -0.0765 0.2116 -0.3330 0.039 Uiso 1 1 calc R . .
C80 C -0.05842(15) 0.13110(15) -0.40031(16) 0.0371(7) Uani 1 1 d . . .
H80 H -0.0720 0.0955 -0.3689 0.045 Uiso 1 1 calc R . .
C81 C -0.03547(15) 0.11481(15) -0.46753(16) 0.0367(7) Uani 1 1 d . . .
H81 H -0.0332 0.0677 -0.4826 0.044 Uiso 1 1 calc R . .
C82 C -0.01566(14) 0.16714(13) -0.51322(15) 0.0279(6) Uani 1 1 d . . .
H82 H 0.0006 0.1546 -0.5588 0.033 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 0.0030 0.0020 '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'
B B 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7960 3.5670 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y O5 97.94(7) . . ?
O1 Y O6 96.07(7) . . ?
O5 Y O6 165.68(6) . . ?
O1 Y O4 94.32(7) . . ?
O5 Y O4 96.66(7) . . ?
O6 Y O4 85.22(7) . . ?
O1 Y O3 94.20(7) . . ?
O5 Y O3 89.31(7) . . ?
O6 Y O3 86.70(7) . . ?
O4 Y O3 168.82(6) . . ?
O1 Y O2 177.21(7) . . ?
O5 Y O2 79.40(7) . . ?
O6 Y O2 86.64(6) . . ?
O4 Y O2 85.20(7) . . ?
O3 Y O2 86.63(7) . . ?
C1 O1 Y 170.65(15) . . ?
C18 O2 C15 107.0(2) . . ?
C18 O2 Y 123.29(16) . . ?
C15 O2 Y 128.79(17) . . ?
C22 O3 C19 107.7(2) . . ?
C22 O3 Y 127.68(17) . . ?
C19 O3 Y 121.45(15) . . ?
C26 O4 C23 108.1(2) . . ?
C26 O4 Y 127.95(16) . . ?
C23 O4 Y 122.54(15) . . ?
C27 O5 C30 105.8(2) . . ?
C27 O5 Y 127.16(16) . . ?
C30 O5 Y 126.96(18) . . ?
C31 O6 C34 108.2(2) . . ?
C31 O6 Y 124.50(15) . . ?
C34 O6 Y 127.33(17) . . ?
C35 B1 C53 110.7(2) . . ?
C35 B1 C41 108.5(2) . . ?
C53 B1 C41 111.3(2) . . ?
C35 B1 C47 107.6(2) . . ?
C53 B1 C47 107.7(2) . . ?
C41 B1 C47 110.9(2) . . ?
C77 B2 C59 111.6(2) . . ?
C77 B2 C65 108.79(19) . . ?
C59 B2 C65 110.5(2) . . ?
C77 B2 C71 107.12(19) . . ?
C59 B2 C71 107.16(19) . . ?
C65 B2 C71 111.7(2) . . ?
O1 C1 C2 107.13(19) . . ?
O1 C1 C8 110.9(2) . . ?
C2 C1 C8 109.5(2) . . ?
O1 C1 C14 108.0(2) . . ?
C2 C1 C14 113.3(2) . . ?
C8 C1 C14 108.1(2) . . ?
C7 C2 C3 117.5(2) . . ?
C7 C2 C1 123.4(2) . . ?
C3 C2 C1 119.0(2) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120.9(3) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C13 C8 C9 117.9(2) . . ?
C13 C8 C1 122.0(2) . . ?
C9 C8 C1 120.0(2) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 120.8(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 106.5(2) . . ?
O2 C15 H15A 110.4 . . ?
C16 C15 H15A 110.4 . . ?
O2 C15 H15B 110.4 . . ?
C16 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C17 C16 C15 106.6(3) . . ?
C17 C16 H16A 110.4 . . ?
C15 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C18 C17 C16 105.7(3) . . ?
C18 C17 H17A 110.6 . . ?
C16 C17 H17A 110.6 . . ?
C18 C17 H17B 110.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
O2 C18 C17 106.5(3) . . ?
O2 C18 H18A 110.4 . . ?
C17 C18 H18A 110.4 . . ?
O2 C18 H18B 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
O3 C19 C20 106.1(2) . . ?
O3 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
O3 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C21 C20 C19 104.4(3) . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C20 111.1(3) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 O3 106.9(3) . . ?
C21 C22 H22A 110.3 . . ?
O3 C22 H22A 110.3 . . ?
C21 C22 H22B 110.3 . . ?
O3 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
O4 C23 C24 105.0(2) . . ?
O4 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
O4 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
C23 C24 C25 102.2(2) . . ?
C23 C24 H24A 111.3 . . ?
C25 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
C25 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C26 C25 C24 102.7(3) . . ?
C26 C25 H25A 111.2 . . ?
C24 C25 H25A 111.2 . . ?
C26 C25 H25B 111.2 . . ?
C24 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
O4 C26 C25 106.1(2) . . ?
O4 C26 H26A 110.5 . . ?
C25 C26 H26A 110.5 . . ?
O4 C26 H26B 110.5 . . ?
C25 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
O5 C27 C28 105.5(3) . . ?
O5 C27 H27A 110.6 . . ?
C28 C27 H27A 110.6 . . ?
O5 C27 H27B 110.6 . . ?
C28 C27 H27B 110.6 . . ?
H27A C27 H27B 108.8 . . ?
C27 C28 C29 105.6(3) . . ?
C27 C28 H28A 110.6 . . ?
C29 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
C29 C28 H28B 110.6 . . ?
H28A C28 H28B 108.8 . . ?
C30 C29 C28 106.2(4) . . ?
C30 C29 H29A 110.5 . . ?
C28 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
C28 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C29 C30 O5 108.3(3) . . ?
C29 C30 H30A 110.0 . . ?
O5 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
O5 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O6 C31 C32 104.6(2) . . ?
O6 C31 H31A 110.8 . . ?
C32 C31 H31A 110.8 . . ?
O6 C31 H31B 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C31 C32 C33 103.0(3) . . ?
C31 C32 H32A 111.2 . . ?
C33 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C33 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C34 C33 C32 107.6(3) . . ?
C34 C33 H33A 110.2 . . ?
C32 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C33 C34 O6 107.3(3) . . ?
C33 C34 H34A 110.3 . . ?
O6 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
O6 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
C36 C35 C40 114.9(2) . . ?
C36 C35 B1 122.9(2) . . ?
C40 C35 B1 122.1(2) . . ?
C37 C36 C35 123.3(2) . . ?
C37 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 118.8(2) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C35 122.8(2) . . ?
C39 C40 H40 118.6 . . ?
C35 C40 H40 118.6 . . ?
C42 C41 C46 114.4(3) . . ?
C42 C41 B1 123.0(2) . . ?
C46 C41 B1 122.7(2) . . ?
C43 C42 C41 123.0(3) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 118.4(3) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 122.7(3) . . ?
C41 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C48 C47 C52 114.3(3) . . ?
C48 C47 B1 124.4(3) . . ?
C52 C47 B1 121.0(2) . . ?
C47 C48 C49 122.8(3) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 H48 118.6 . . ?
C50 C49 C48 120.7(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 118.2(3) . . ?
C51 C50 H50 120.9 . . ?
C49 C50 H50 120.9 . . ?
C50 C51 C52 120.9(3) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C47 123.0(3) . . ?
C51 C52 H52 118.5 . . ?
C47 C52 H52 118.5 . . ?
C54 C53 C58 114.7(3) . . ?
C54 C53 B1 123.2(2) . . ?
C58 C53 B1 122.0(2) . . ?
C55 C54 C53 123.2(3) . . ?
C55 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
C56 C55 C54 120.2(3) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 119.0(3) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
C56 C57 C58 120.0(3) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C53 123.0(3) . . ?
C57 C58 H58 118.5 . . ?
C53 C58 H58 118.5 . . ?
C60 C59 C64 114.7(2) . . ?
C60 C59 B2 123.3(2) . . ?
C64 C59 B2 121.9(2) . . ?
C61 C60 C59 123.2(3) . . ?
C61 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
C62 C61 C60 120.2(3) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C63 C62 C61 118.5(3) . . ?
C63 C62 H62 120.8 . . ?
C61 C62 H62 120.8 . . ?
C62 C63 C64 120.5(3) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C59 122.9(3) . . ?
C63 C64 H64 118.6 . . ?
C59 C64 H64 118.6 . . ?
C66 C65 C70 114.3(2) . . ?
C66 C65 B2 122.9(2) . . ?
C70 C65 B2 122.8(2) . . ?
C67 C66 C65 122.7(3) . . ?
C67 C66 H66 118.6 . . ?
C65 C66 H66 118.6 . . ?
C68 C67 C66 120.8(3) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C69 118.6(3) . . ?
C67 C68 H68 120.7 . . ?
C69 C68 H68 120.7 . . ?
C68 C69 C70 120.2(3) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C69 C70 C65 123.4(3) . . ?
C69 C70 H70 118.3 . . ?
C65 C70 H70 118.3 . . ?
C72 C71 C76 115.0(2) . . ?
C72 C71 B2 119.5(2) . . ?
C76 C71 B2 125.4(2) . . ?
C73 C72 C71 123.2(3) . . ?
C73 C72 H72 118.4 . . ?
C71 C72 H72 118.4 . . ?
C74 C73 C72 119.9(3) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 119.4(3) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C74 C75 C76 119.9(3) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 122.6(3) . . ?
C75 C76 H76 118.7 . . ?
C71 C76 H76 118.7 . . ?
C82 C77 C78 115.0(2) . . ?
C82 C77 B2 122.4(2) . . ?
C78 C77 B2 122.5(2) . . ?
C79 C78 C77 122.6(2) . . ?
C79 C78 H78 118.7 . . ?
C77 C78 H78 118.7 . . ?
C80 C79 C78 120.3(3) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C79 C80 C81 119.0(3) . . ?
C79 C80 H80 120.5 . . ?
C81 C80 H80 120.5 . . ?
C80 C81 C82 120.2(3) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C81 C82 C77 122.9(2) . . ?
C81 C82 H82 118.6 . . ?
C77 C82 H82 118.6 . . ?
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
Y O1 1.9990(16) . ?
Y O5 2.2997(18) . ?
Y O6 2.3127(17) . ?
Y O4 2.3212(18) . ?
Y O3 2.3217(18) . ?
Y O2 2.3707(18) . ?
O1 C1 1.419(3) . ?
O2 C18 1.458(4) . ?
O2 C15 1.463(3) . ?
O3 C22 1.470(3) . ?
O3 C19 1.470(3) . ?
O4 C26 1.464(3) . ?
O4 C23 1.469(3) . ?
O5 C27 1.450(3) . ?
O5 C30 1.461(4) . ?
O6 C31 1.463(3) . ?
O6 C34 1.469(3) . ?
B1 C35 1.646(4) . ?
B1 C53 1.646(4) . ?
B1 C41 1.651(4) . ?
B1 C47 1.654(4) . ?
B2 C77 1.644(4) . ?
B2 C59 1.645(4) . ?
B2 C65 1.646(4) . ?
B2 C71 1.657(4) . ?
C1 C2 1.531(3) . ?
C1 C8 1.531(3) . ?
C1 C14 1.534(3) . ?
C2 C7 1.382(4) . ?
C2 C3 1.397(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.385(4) . ?
C8 C9 1.395(4) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.505(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.504(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.489(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.509(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.446(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.428(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.504(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.511(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.493(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.475(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.537(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.371(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.497(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.505(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.420(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.392(4) . ?
C35 C40 1.404(4) . ?
C36 C37 1.387(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.392(4) . ?
C41 C46 1.395(4) . ?
C42 C43 1.391(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.360(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.372(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.384(4) . ?
C47 C52 1.397(4) . ?
C48 C49 1.396(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.372(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.358(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.398(4) . ?
C53 C58 1.399(4) . ?
C54 C55 1.385(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.379(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.393(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.396(4) . ?
C59 C64 1.397(4) . ?
C60 C61 1.391(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.381(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.377(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.393(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.402(4) . ?
C65 C70 1.404(3) . ?
C66 C67 1.389(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.374(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.382(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.383(4) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.395(4) . ?
C71 C76 1.399(3) . ?
C72 C73 1.392(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.372(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.378(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.397(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C82 1.396(3) . ?
C77 C78 1.408(3) . ?
C78 C79 1.387(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.378(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.380(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.389(4) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Y O1 C1 57.8(10) . . . . ?
O6 Y O1 C1 -125.2(10) . . . . ?
O4 Y O1 C1 -39.6(10) . . . . ?
O3 Y O1 C1 147.7(10) . . . . ?
O2 Y O1 C1 40(2) . . . . ?
O1 Y O2 C18 -55.3(15) . . . . ?
O5 Y O2 C18 -72.8(3) . . . . ?
O6 Y O2 C18 110.4(3) . . . . ?
O4 Y O2 C18 24.9(2) . . . . ?
O3 Y O2 C18 -162.7(3) . . . . ?
O1 Y O2 C15 112.2(14) . . . . ?
O5 Y O2 C15 94.7(2) . . . . ?
O6 Y O2 C15 -82.1(2) . . . . ?
O4 Y O2 C15 -167.5(2) . . . . ?
O3 Y O2 C15 4.8(2) . . . . ?
O1 Y O3 C22 105.8(2) . . . . ?
O5 Y O3 C22 -156.3(2) . . . . ?
O6 Y O3 C22 9.9(2) . . . . ?
O4 Y O3 C22 -33.8(5) . . . . ?
O2 Y O3 C22 -76.9(2) . . . . ?
O1 Y O3 C19 -51.4(2) . . . . ?
O5 Y O3 C19 46.5(2) . . . . ?
O6 Y O3 C19 -147.2(2) . . . . ?
O4 Y O3 C19 169.0(3) . . . . ?
O2 Y O3 C19 126.0(2) . . . . ?
O1 Y O4 C26 -110.2(2) . . . . ?
O5 Y O4 C26 151.3(2) . . . . ?
O6 Y O4 C26 -14.5(2) . . . . ?
O3 Y O4 C26 29.4(5) . . . . ?
O2 Y O4 C26 72.5(2) . . . . ?
O1 Y O4 C23 54.73(19) . . . . ?
O5 Y O4 C23 -43.80(19) . . . . ?
O6 Y O4 C23 150.47(19) . . . . ?
O3 Y O4 C23 -165.7(3) . . . . ?
O2 Y O4 C23 -122.51(19) . . . . ?
O1 Y O5 C27 -45.8(2) . . . . ?
O6 Y O5 C27 146.3(3) . . . . ?
O4 Y O5 C27 49.5(2) . . . . ?
O3 Y O5 C27 -140.0(2) . . . . ?
O2 Y O5 C27 133.3(2) . . . . ?
O1 Y O5 C30 136.4(3) . . . . ?
O6 Y O5 C30 -31.5(5) . . . . ?
O4 Y O5 C30 -128.3(3) . . . . ?
O3 Y O5 C30 42.2(3) . . . . ?
O2 Y O5 C30 -44.5(3) . . . . ?
O1 Y O6 C31 1.5(2) . . . . ?
O5 Y O6 C31 169.4(3) . . . . ?
O4 Y O6 C31 -92.3(2) . . . . ?
O3 Y O6 C31 95.4(2) . . . . ?
O2 Y O6 C31 -177.8(2) . . . . ?
O1 Y O6 C34 -177.8(2) . . . . ?
O5 Y O6 C34 -9.9(4) . . . . ?
O4 Y O6 C34 88.3(2) . . . . ?
O3 Y O6 C34 -84.0(2) . . . . ?
O2 Y O6 C34 2.9(2) . . . . ?
Y O1 C1 C2 -43.9(10) . . . . ?
Y O1 C1 C8 -163.3(9) . . . . ?
Y O1 C1 C14 78.4(10) . . . . ?
O1 C1 C2 C7 101.7(3) . . . . ?
C8 C1 C2 C7 -138.0(2) . . . . ?
C14 C1 C2 C7 -17.3(3) . . . . ?
O1 C1 C2 C3 -75.5(3) . . . . ?
C8 C1 C2 C3 44.8(3) . . . . ?
C14 C1 C2 C3 165.6(2) . . . . ?
C7 C2 C3 C4 1.9(4) . . . . ?
C1 C2 C3 C4 179.2(2) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C3 C2 C7 C6 -1.0(4) . . . . ?
C1 C2 C7 C6 -178.2(2) . . . . ?
C5 C6 C7 C2 -0.3(4) . . . . ?
O1 C1 C8 C13 -15.0(3) . . . . ?
C2 C1 C8 C13 -133.0(2) . . . . ?
C14 C1 C8 C13 103.2(3) . . . . ?
O1 C1 C8 C9 166.4(2) . . . . ?
C2 C1 C8 C9 48.4(3) . . . . ?
C14 C1 C8 C9 -75.4(3) . . . . ?
C13 C8 C9 C10 1.8(4) . . . . ?
C1 C8 C9 C10 -179.6(2) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C9 C8 C13 C12 -1.3(4) . . . . ?
C1 C8 C13 C12 -180.0(2) . . . . ?
C11 C12 C13 C8 0.1(4) . . . . ?
C18 O2 C15 C16 22.9(3) . . . . ?
Y O2 C15 C16 -146.3(2) . . . . ?
O2 C15 C16 C17 -8.2(4) . . . . ?
C15 C16 C17 C18 -9.1(4) . . . . ?
C15 O2 C18 C17 -28.9(4) . . . . ?
Y O2 C18 C17 141.0(2) . . . . ?
C16 C17 C18 O2 23.2(4) . . . . ?
C22 O3 C19 C20 -16.4(3) . . . . ?
Y O3 C19 C20 144.8(2) . . . . ?
O3 C19 C20 C21 20.1(4) . . . . ?
C19 C20 C21 C22 -17.0(6) . . . . ?
C20 C21 C22 O3 7.1(6) . . . . ?
C19 O3 C22 C21 6.2(4) . . . . ?
Y O3 C22 C21 -153.4(3) . . . . ?
C26 O4 C23 C24 15.6(3) . . . . ?
Y O4 C23 C24 -151.99(19) . . . . ?
O4 C23 C24 C25 -34.2(3) . . . . ?
C23 C24 C25 C26 39.8(3) . . . . ?
C23 O4 C26 C25 9.8(3) . . . . ?
Y O4 C26 C25 176.4(2) . . . . ?
C24 C25 C26 O4 -30.9(4) . . . . ?
C30 O5 C27 C28 -25.2(4) . . . . ?
Y O5 C27 C28 156.6(3) . . . . ?
O5 C27 C28 C29 11.8(6) . . . . ?
C27 C28 C29 C30 6.6(7) . . . . ?
C28 C29 C30 O5 -22.6(7) . . . . ?
C27 O5 C30 C29 30.8(5) . . . . ?
Y O5 C30 C29 -151.1(4) . . . . ?
C34 O6 C31 C32 21.6(3) . . . . ?
Y O6 C31 C32 -157.91(19) . . . . ?
O6 C31 C32 C33 -29.9(4) . . . . ?
C31 C32 C33 C34 28.4(5) . . . . ?
C32 C33 C34 O6 -15.5(5) . . . . ?
C31 O6 C34 C33 -3.9(4) . . . . ?
Y O6 C34 C33 175.6(3) . . . . ?
C53 B1 C35 C36 139.9(2) . . . . ?
C41 B1 C35 C36 -97.7(3) . . . . ?
C47 B1 C35 C36 22.4(3) . . . . ?
C53 B1 C35 C40 -43.9(3) . . . . ?
C41 B1 C35 C40 78.5(3) . . . . ?
C47 B1 C35 C40 -161.4(2) . . . . ?
C40 C35 C36 C37 0.3(4) . . . . ?
B1 C35 C36 C37 176.8(2) . . . . ?
C35 C36 C37 C38 -1.0(4) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
C37 C38 C39 C40 0.9(4) . . . . ?
C38 C39 C40 C35 -1.7(4) . . . . ?
C36 C35 C40 C39 1.1(4) . . . . ?
B1 C35 C40 C39 -175.4(2) . . . . ?
C35 B1 C41 C42 -17.2(3) . . . . ?
C53 B1 C41 C42 104.9(3) . . . . ?
C47 B1 C41 C42 -135.2(3) . . . . ?
C35 B1 C41 C46 162.4(3) . . . . ?
C53 B1 C41 C46 -75.5(3) . . . . ?
C47 B1 C41 C46 44.4(3) . . . . ?
C46 C41 C42 C43 -1.9(4) . . . . ?
B1 C41 C42 C43 177.7(2) . . . . ?
C41 C42 C43 C44 -0.7(4) . . . . ?
C42 C43 C44 C45 2.8(4) . . . . ?
C43 C44 C45 C46 -2.3(5) . . . . ?
C42 C41 C46 C45 2.4(4) . . . . ?
B1 C41 C46 C45 -177.2(3) . . . . ?
C44 C45 C46 C41 -0.4(5) . . . . ?
C35 B1 C47 C48 -96.6(3) . . . . ?
C53 B1 C47 C48 144.0(3) . . . . ?
C41 B1 C47 C48 22.0(4) . . . . ?
C35 B1 C47 C52 77.1(3) . . . . ?
C53 B1 C47 C52 -42.4(3) . . . . ?
C41 B1 C47 C52 -164.4(2) . . . . ?
C52 C47 C48 C49 0.8(5) . . . . ?
B1 C47 C48 C49 174.8(3) . . . . ?
C47 C48 C49 C50 -1.2(7) . . . . ?
C48 C49 C50 C51 0.3(6) . . . . ?
C49 C50 C51 C52 0.9(5) . . . . ?
C50 C51 C52 C47 -1.4(4) . . . . ?
C48 C47 C52 C51 0.5(4) . . . . ?
B1 C47 C52 C51 -173.8(2) . . . . ?
C35 B1 C53 C54 149.9(2) . . . . ?
C41 B1 C53 C54 29.2(3) . . . . ?
C47 B1 C53 C54 -92.6(3) . . . . ?
C35 B1 C53 C58 -34.4(3) . . . . ?
C41 B1 C53 C58 -155.1(2) . . . . ?
C47 B1 C53 C58 83.0(3) . . . . ?
C58 C53 C54 C55 -0.2(4) . . . . ?
B1 C53 C54 C55 175.8(3) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C54 C55 C56 C57 0.2(4) . . . . ?
C55 C56 C57 C58 -0.2(4) . . . . ?
C56 C57 C58 C53 0.1(4) . . . . ?
C54 C53 C58 C57 0.1(4) . . . . ?
B1 C53 C58 C57 -175.9(2) . . . . ?
C77 B2 C59 C60 25.0(3) . . . . ?
C65 B2 C59 C60 146.1(2) . . . . ?
C71 B2 C59 C60 -92.0(3) . . . . ?
C77 B2 C59 C64 -158.6(2) . . . . ?
C65 B2 C59 C64 -37.5(3) . . . . ?
C71 B2 C59 C64 84.4(3) . . . . ?
C64 C59 C60 C61 0.4(4) . . . . ?
B2 C59 C60 C61 177.0(3) . . . . ?
C59 C60 C61 C62 -1.1(5) . . . . ?
C60 C61 C62 C63 1.1(4) . . . . ?
C61 C62 C63 C64 -0.4(5) . . . . ?
C62 C63 C64 C59 -0.3(5) . . . . ?
C60 C59 C64 C63 0.3(4) . . . . ?
B2 C59 C64 C63 -176.3(3) . . . . ?
C77 B2 C65 C66 23.2(3) . . . . ?
C59 B2 C65 C66 -99.6(3) . . . . ?
C71 B2 C65 C66 141.2(2) . . . . ?
C77 B2 C65 C70 -157.4(2) . . . . ?
C59 B2 C65 C70 79.8(3) . . . . ?
C71 B2 C65 C70 -39.4(3) . . . . ?
C70 C65 C66 C67 0.7(4) . . . . ?
B2 C65 C66 C67 -179.8(2) . . . . ?
C65 C66 C67 C68 0.4(4) . . . . ?
C66 C67 C68 C69 -0.9(4) . . . . ?
C67 C68 C69 C70 0.3(4) . . . . ?
C68 C69 C70 C65 0.9(4) . . . . ?
C66 C65 C70 C69 -1.4(4) . . . . ?
B2 C65 C70 C69 179.2(2) . . . . ?
C77 B2 C71 C72 -76.5(3) . . . . ?
C59 B2 C71 C72 43.3(3) . . . . ?
C65 B2 C71 C72 164.4(2) . . . . ?
C77 B2 C71 C76 99.0(3) . . . . ?
C59 B2 C71 C76 -141.1(2) . . . . ?
C65 B2 C71 C76 -20.0(3) . . . . ?
C76 C71 C72 C73 0.0(4) . . . . ?
B2 C71 C72 C73 176.0(2) . . . . ?
C71 C72 C73 C74 1.0(4) . . . . ?
C72 C73 C74 C75 -1.0(4) . . . . ?
C73 C74 C75 C76 0.1(4) . . . . ?
C74 C75 C76 C71 0.9(4) . . . . ?
C72 C71 C76 C75 -0.9(4) . . . . ?
B2 C71 C76 C75 -176.7(2) . . . . ?
C59 B2 C77 C82 -140.9(2) . . . . ?
C65 B2 C77 C82 96.9(3) . . . . ?
C71 B2 C77 C82 -23.9(3) . . . . ?
C59 B2 C77 C78 42.7(3) . . . . ?
C65 B2 C77 C78 -79.4(3) . . . . ?
C71 B2 C77 C78 159.7(2) . . . . ?
C82 C77 C78 C79 -0.2(4) . . . . ?
B2 C77 C78 C79 176.4(2) . . . . ?
C77 C78 C79 C80 -0.7(4) . . . . ?
C78 C79 C80 C81 0.8(4) . . . . ?
C79 C80 C81 C82 0.0(4) . . . . ?
C80 C81 C82 C77 -1.0(4) . . . . ?
C78 C77 C82 C81 1.1(4) . . . . ?
B2 C77 C82 C81 -175.5(2) . . . . ?
