#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004260.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_7004260
loop_
_publ_author_name
'Qi, Ruipeng'
'Liu, Bao'
'Xu, Xiaoping'
'Yang, Zijian'
'Yao, Yingming'
'Zhang, Yong'
'Shen, Qi'
_publ_section_title
;
 Synthesis, characterization and reactivity of heteroleptic rare earth
 metal bis(phenolate) complexes
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              5016
_journal_page_last               5024
_journal_paper_doi               10.1039/b804914a
_journal_year                    2008
_chemical_formula_moiety         'C54 H77 O6 Y, 1.5(C7 H8)'
_chemical_formula_sum            'C64.5 H89 O6 Y'
_chemical_formula_weight         1049.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                106.726(3)
_cell_angle_beta                 105.974(3)
_cell_angle_gamma                90.752(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4589(16)
_cell_length_b                   15.066(2)
_cell_length_c                   16.943(2)
_cell_measurement_reflns_used    11468
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     2913.4(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29239
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.7793
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         10602
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0480
_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)+(0.0473P)²+2.4953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                9295
_reflns_number_total             10602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804914a.txt
_cod_data_source_block           complex6
_cod_original_cell_volume        2913.5(7)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_original_formula_sum        'C64.50 H89 O6 Y'
_cod_database_code               7004260
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 0.92166(2) 0.201754(18) 0.252765(15) 0.02243(9) Uani 1 1 d . . .
O1 O 0.89382(15) 0.22929(13) 0.13442(11) 0.0253(4) Uani 1 1 d . . .
O2 O 0.79348(16) 0.08164(13) 0.21407(11) 0.0298(4) Uani 1 1 d . . .
O3 O 1.07031(15) 0.26265(13) 0.35219(11) 0.0262(4) Uani 1 1 d . . .
O4 O 0.83952(16) 0.18645(14) 0.36158(12) 0.0290(4) Uani 1 1 d D . .
H4 H 0.799(3) 0.1399(16) 0.330(2) 0.057(12) Uiso 1 1 d D . .
O5 O 1.04352(16) 0.09149(13) 0.20726(12) 0.0336(5) Uani 1 1 d . . .
O6 O 0.86009(16) 0.35268(13) 0.29898(11) 0.0291(4) Uani 1 1 d . . .
C1 C 0.8309(2) 0.23495(18) 0.05769(15) 0.0223(5) Uani 1 1 d . . .
C2 C 0.8757(2) 0.27408(18) 0.00555(16) 0.0249(6) Uani 1 1 d . . .
C3 C 0.8040(2) 0.2746(2) -0.07368(17) 0.0312(6) Uani 1 1 d . . .
H3 H 0.8338 0.2991 -0.1099 0.037 Uiso 1 1 calc R . .
C4 C 0.6914(3) 0.2412(2) -0.10238(18) 0.0352(7) Uani 1 1 d . . .
C5 C 0.6487(2) 0.2061(2) -0.04910(18) 0.0326(7) Uani 1 1 d . . .
H5 H 0.5711 0.1852 -0.0665 0.039 Uiso 1 1 calc R . .
C6 C 0.7167(2) 0.20075(18) 0.02939(16) 0.0253(6) Uani 1 1 d . . .
C7 C 0.7399(2) 0.01970(19) 0.13622(16) 0.0258(6) Uani 1 1 d . . .
C8 C 0.7391(2) -0.07766(19) 0.12278(17) 0.0277(6) Uani 1 1 d . . .
C9 C 0.6950(2) -0.1359(2) 0.03802(18) 0.0311(6) Uani 1 1 d . . .
H9 H 0.6959 -0.2013 0.0274 0.037 Uiso 1 1 calc R . .
C10 C 0.6501(2) -0.1027(2) -0.03104(18) 0.0310(6) Uani 1 1 d . . .
C11 C 0.6420(2) -0.0085(2) -0.01436(17) 0.0305(6) Uani 1 1 d . . .
H11 H 0.6060 0.0147 -0.0604 0.037 Uiso 1 1 calc R . .
C12 C 0.6851(2) 0.05381(19) 0.06811(17) 0.0262(6) Uani 1 1 d . . .
C13 C 0.6672(2) 0.15622(19) 0.08213(17) 0.0287(6) Uani 1 1 d . . .
H13A H 0.5857 0.1623 0.0679 0.034 Uiso 1 1 calc R . .
H13B H 0.7010 0.1906 0.1439 0.034 Uiso 1 1 calc R . .
C14 C 0.9989(2) 0.3164(2) 0.03499(17) 0.0283(6) Uani 1 1 d . . .
C15 C 1.0271(3) 0.3541(2) -0.0327(2) 0.0438(8) Uani 1 1 d . . .
H15A H 1.1057 0.3805 -0.0117 0.066 Uiso 1 1 calc R . .
H15B H 0.9784 0.4026 -0.0431 0.066 Uiso 1 1 calc R . .
H15C H 1.0153 0.3032 -0.0865 0.066 Uiso 1 1 calc R . .
C16 C 1.0796(2) 0.2440(2) 0.0516(2) 0.0376(7) Uani 1 1 d . . .
H16A H 1.0669 0.2215 0.0974 0.056 Uiso 1 1 calc R . .
H16B H 1.1571 0.2723 0.0692 0.056 Uiso 1 1 calc R . .
H16C H 1.0667 0.1916 -0.0012 0.056 Uiso 1 1 calc R . .
C17 C 1.0194(3) 0.3985(2) 0.11777(18) 0.0356(7) Uani 1 1 d . . .
H17A H 1.0049 0.3763 0.1632 0.053 Uiso 1 1 calc R . .
H17B H 0.9689 0.4458 0.1068 0.053 Uiso 1 1 calc R . .
H17C H 1.0974 0.4258 0.1361 0.053 Uiso 1 1 calc R . .
C18 C 0.6165(3) 0.2457(3) -0.1881(2) 0.0569(10) Uani 1 1 d . . .
H18A H 0.5589 0.1925 -0.2129 0.085 Uiso 1 1 calc R . .
H18B H 0.6618 0.2438 -0.2275 0.085 Uiso 1 1 calc R . .
H18C H 0.5805 0.3038 -0.1793 0.085 Uiso 1 1 calc R . .
C19 C 0.7828(3) -0.1187(2) 0.19784(19) 0.0347(7) Uani 1 1 d . . .
C20 C 0.7612(3) -0.2250(2) 0.1687(2) 0.0478(8) Uani 1 1 d . . .
H20A H 0.6804 -0.2434 0.1435 0.072 Uiso 1 1 calc R . .
H20B H 0.7893 -0.2480 0.2184 0.072 Uiso 1 1 calc R . .
H20C H 0.8000 -0.2516 0.1255 0.072 Uiso 1 1 calc R . .
C21 C 0.7216(4) -0.0821(3) 0.2661(2) 0.0547(10) Uani 1 1 d . . .
H21A H 0.7419 -0.0149 0.2928 0.082 Uiso 1 1 calc R . .
H21B H 0.7435 -0.1137 0.3104 0.082 Uiso 1 1 calc R . .
H21C H 0.6404 -0.0943 0.2389 0.082 Uiso 1 1 calc R . .
C22 C 0.9096(3) -0.0947(3) 0.2386(2) 0.0562(10) Uani 1 1 d . . .
H22A H 0.9485 -0.1230 0.1960 0.084 Uiso 1 1 calc R . .
H22B H 0.9342 -0.1189 0.2879 0.084 Uiso 1 1 calc R . .
H22C H 0.9273 -0.0269 0.2582 0.084 Uiso 1 1 calc R . .
C23 C 0.6114(3) -0.1673(2) -0.12268(19) 0.0422(8) Uani 1 1 d . . .
H23A H 0.5454 -0.1451 -0.1555 0.063 Uiso 1 1 calc R . .
H23B H 0.5919 -0.2303 -0.1222 0.063 Uiso 1 1 calc R . .
H23C H 0.6718 -0.1683 -0.1496 0.063 Uiso 1 1 calc R . .
C24 C 1.1540(2) 0.28521(18) 0.42624(15) 0.0230(6) Uani 1 1 d . . .
C25 C 1.2474(2) 0.34941(19) 0.44182(16) 0.0249(6) Uani 1 1 d . . .
C26 C 1.3301(2) 0.3685(2) 0.52085(17) 0.0299(6) Uani 1 1 d . . .
H26 H 1.3921 0.4126 0.5326 0.036 Uiso 1 1 calc R . .
C27 C 1.3269(2) 0.3266(2) 0.58312(17) 0.0334(7) Uani 1 1 d . . .
C28 C 1.2354(2) 0.2639(2) 0.56603(17) 0.0325(7) Uani 1 1 d . . .
H28 H 1.2318 0.2343 0.6078 0.039 Uiso 1 1 calc R . .
C29 C 1.1484(2) 0.24279(19) 0.48947(16) 0.0265(6) Uani 1 1 d . . .
C30 C 0.8469(2) 0.21315(19) 0.44918(17) 0.0276(6) Uani 1 1 d . . .
C31 C 0.7521(2) 0.2392(2) 0.47677(18) 0.0306(6) Uani 1 1 d . . .
C32 C 0.7723(3) 0.2719(2) 0.56626(19) 0.0382(7) Uani 1 1 d . . .
H32 H 0.7108 0.2903 0.5881 0.046 Uiso 1 1 calc R . .
C33 C 0.8772(3) 0.2789(2) 0.62473(19) 0.0397(7) Uani 1 1 d . . .
C34 C 0.9659(3) 0.2487(2) 0.59346(18) 0.0354(7) Uani 1 1 d . . .
H34 H 1.0376 0.2513 0.6329 0.042 Uiso 1 1 calc R . .
C35 C 0.9526(2) 0.21438(19) 0.50511(17) 0.0279(6) Uani 1 1 d . . .
C36 C 1.0504(2) 0.17324(19) 0.47449(18) 0.0289(6) Uani 1 1 d . . .
H36A H 1.0782 0.1265 0.5041 0.035 Uiso 1 1 calc R . .
H36B H 1.0222 0.1400 0.4120 0.035 Uiso 1 1 calc R . .
C37 C 1.2580(2) 0.3961(2) 0.37459(17) 0.0283(6) Uani 1 1 d . . .
C38 C 1.3670(3) 0.4617(2) 0.4056(2) 0.0396(7) Uani 1 1 d . . .
H38A H 1.3679 0.5110 0.4582 0.059 Uiso 1 1 calc R . .
H38B H 1.3708 0.4896 0.3607 0.059 Uiso 1 1 calc R . .
H38C H 1.4317 0.4262 0.4175 0.059 Uiso 1 1 calc R . .
C39 C 1.2594(3) 0.3228(2) 0.29033(17) 0.0347(7) Uani 1 1 d . . .
H39A H 1.3230 0.2861 0.3019 0.052 Uiso 1 1 calc R . .
H39B H 1.2668 0.3540 0.2485 0.052 Uiso 1 1 calc R . .
H39C H 1.1893 0.2814 0.2670 0.052 Uiso 1 1 calc R . .
C40 C 1.1606(3) 0.4561(2) 0.35652(19) 0.0367(7) Uani 1 1 d . . .
H40A H 1.0895 0.4160 0.3310 0.055 Uiso 1 1 calc R . .
H40B H 1.1712 0.4887 0.3164 0.055 Uiso 1 1 calc R . .
H40C H 1.1590 0.5017 0.4106 0.055 Uiso 1 1 calc R . .
C41 C 1.4218(3) 0.3469(3) 0.6658(2) 0.0541(10) Uani 1 1 d . . .
H41A H 1.4907 0.3257 0.6525 0.081 Uiso 1 1 calc R . .
H41B H 1.4029 0.3140 0.7031 0.081 Uiso 1 1 calc R . .
H41C H 1.4334 0.4140 0.6954 0.081 Uiso 1 1 calc R . .
C42 C 0.6334(2) 0.2309(2) 0.41487(19) 0.0347(7) Uani 1 1 d . . .
C43 C 0.5456(3) 0.2545(3) 0.4645(2) 0.0477(8) Uani 1 1 d . . .
H43A H 0.5465 0.2117 0.4986 0.072 Uiso 1 1 calc R . .
H43B H 0.4710 0.2482 0.4236 0.072 Uiso 1 1 calc R . .
H43C H 0.5637 0.3187 0.5030 0.072 Uiso 1 1 calc R . .
C44 C 0.5978(3) 0.1310(2) 0.3535(2) 0.0472(8) Uani 1 1 d . . .
H44A H 0.6367 0.1196 0.3091 0.071 Uiso 1 1 calc R . .
H44B H 0.5165 0.1233 0.3262 0.071 Uiso 1 1 calc R . .
H44C H 0.6174 0.0865 0.3862 0.071 Uiso 1 1 calc R . .
C45 C 0.6266(3) 0.2979(2) 0.3613(2) 0.0406(7) Uani 1 1 d . . .
H45A H 0.6440 0.3621 0.3997 0.061 Uiso 1 1 calc R . .
H45B H 0.5507 0.2905 0.3218 0.061 Uiso 1 1 calc R . .
H45C H 0.6808 0.2842 0.3281 0.061 Uiso 1 1 calc R . .
C46 C 0.8928(3) 0.3151(3) 0.7207(2) 0.0596(10) Uani 1 1 d . . .
H46A H 0.8851 0.2627 0.7428 0.089 Uiso 1 1 calc R . .
H46B H 0.8358 0.3573 0.7317 0.089 Uiso 1 1 calc R . .
H46C H 0.9677 0.3487 0.7499 0.089 Uiso 1 1 calc R . .
C47 C 1.1488(3) 0.0714(2) 0.2593(2) 0.0462(8) Uani 1 1 d . . .
H47A H 1.1365 0.0509 0.3069 0.055 Uiso 1 1 calc R . .
H47B H 1.2036 0.1275 0.2841 0.055 Uiso 1 1 calc R . .
C48 C 1.1908(4) -0.0043(3) 0.2004(3) 0.0719(12) Uani 1 1 d . . .
H48A H 1.1753 -0.0651 0.2087 0.086 Uiso 1 1 calc R . .
H48B H 1.2726 0.0080 0.2114 0.086 Uiso 1 1 calc R . .
C49 C 1.1292(3) -0.0044(3) 0.1112(3) 0.0636(11) Uani 1 1 d . . .
H49A H 1.1706 0.0374 0.0917 0.076 Uiso 1 1 calc R . .
H49B H 1.1178 -0.0680 0.0702 0.076 Uiso 1 1 calc R . .
C50 C 1.0199(3) 0.0301(2) 0.11881(19) 0.0393(7) Uani 1 1 d . . .
H50A H 0.9908 0.0647 0.0771 0.047 Uiso 1 1 calc R . .
H50B H 0.9637 -0.0225 0.1079 0.047 Uiso 1 1 calc R . .
C51 C 0.7966(3) 0.4064(2) 0.24654(19) 0.0386(7) Uani 1 1 d . . .
H51A H 0.7154 0.3963 0.2394 0.046 Uiso 1 1 calc R . .
H51B H 0.8086 0.3885 0.1889 0.046 Uiso 1 1 calc R . .
C52 C 0.8391(6) 0.5033(3) 0.2934(3) 0.123(3) Uani 1 1 d . . .
H52A H 0.7775 0.5438 0.2859 0.148 Uiso 1 1 calc R . .
H52B H 0.8977 0.5233 0.2710 0.148 Uiso 1 1 calc R . .
C53 C 0.8862(3) 0.5112(2) 0.3848(2) 0.0441(8) Uani 1 1 d . . .
H53A H 0.8366 0.5431 0.4184 0.053 Uiso 1 1 calc R . .
H53B H 0.9612 0.5469 0.4084 0.053 Uiso 1 1 calc R . .
C54 C 0.8946(3) 0.4127(2) 0.38866(17) 0.0322(7) Uani 1 1 d . . .
H54A H 0.9725 0.4043 0.4180 0.039 Uiso 1 1 calc R . .
H54B H 0.8445 0.3977 0.4204 0.039 Uiso 1 1 calc R . .
C55 C 0.3452(3) 0.4627(2) 0.0098(2) 0.0470(9) Uani 1 1 d . . .
C56 C 0.3110(3) 0.4982(2) 0.0825(2) 0.0525(9) Uani 1 1 d . . .
H56 H 0.2514 0.5370 0.0804 0.063 Uiso 1 1 calc R . .
C57 C 0.3612(3) 0.4788(3) 0.1581(2) 0.0569(10) Uani 1 1 d . . .
H57 H 0.3364 0.5043 0.2074 0.068 Uiso 1 1 calc R . .
C58 C 0.4468(3) 0.4225(3) 0.1621(3) 0.0590(10) Uani 1 1 d . . .
H58 H 0.4813 0.4086 0.2140 0.071 Uiso 1 1 calc R . .
C59 C 0.4823(3) 0.3865(3) 0.0908(3) 0.0574(10) Uani 1 1 d . . .
H59 H 0.5417 0.3475 0.0933 0.069 Uiso 1 1 calc R . .
C60 C 0.4323(3) 0.4064(2) 0.0153(2) 0.0512(9) Uani 1 1 d . . .
H60 H 0.4580 0.3812 -0.0337 0.061 Uiso 1 1 calc R . .
C61 C 0.2875(3) 0.4835(3) -0.0724(3) 0.0686(12) Uani 1 1 d . . .
H61A H 0.2142 0.4469 -0.0991 0.103 Uiso 1 1 calc R . .
H61B H 0.3336 0.4674 -0.1120 0.103 Uiso 1 1 calc R . .
H61C H 0.2772 0.5500 -0.0596 0.103 Uiso 1 1 calc R . .
C62 C 0.4202(8) 1.0047(7) 0.4895(6) 0.077(3) Uiso 0.50 1 d PD . .
C63 C 0.4445(11) 0.9323(8) 0.4224(7) 0.080(3) Uiso 0.50 1 d PD . .
C64 C 0.5614(10) 0.9250(7) 0.4421(7) 0.084(3) Uiso 0.50 1 d PD . .
C65 C 0.6517(12) 0.9673(9) 0.5135(8) 0.100(4) Uiso 0.50 1 d PD . .
C66 C 0.6198(12) 1.0378(11) 0.5758(10) 0.129(5) Uiso 0.50 1 d PD . .
C67 C 0.5050(10) 1.0546(6) 0.5619(6) 0.060(2) Uiso 0.50 1 d PD . .
C68 C 0.2917(12) 1.0045(12) 0.4633(11) 0.133(5) Uiso 0.50 1 d PD . .
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'
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 Y1 O3 118.76(7) . . ?
O1 Y1 O2 99.78(7) . . ?
O3 Y1 O2 138.99(7) . . ?
O1 Y1 O5 87.56(7) . . ?
O3 Y1 O5 81.86(7) . . ?
O2 Y1 O5 86.64(7) . . ?
O1 Y1 O6 84.02(7) . . ?
O3 Y1 O6 83.34(7) . . ?
O2 Y1 O6 116.06(7) . . ?
O5 Y1 O6 156.80(7) . . ?
O1 Y1 O4 145.79(7) . . ?
O3 Y1 O4 88.00(7) . . ?
O2 Y1 O4 63.77(7) . . ?
O5 Y1 O4 119.02(7) . . ?
O6 Y1 O4 78.08(7) . . ?
O1 Y1 H4 135.7(7) . . ?
O3 Y1 H4 103.7(5) . . ?
O2 Y1 H4 45.5(4) . . ?
O5 Y1 H4 111.6(8) . . ?
O6 Y1 H4 89.3(7) . . ?
O4 Y1 H4 18.2(4) . . ?
C1 O1 Y1 155.01(16) . . ?
C7 O2 Y1 132.09(16) . . ?
C24 O3 Y1 163.44(17) . . ?
C30 O4 Y1 146.82(16) . . ?
C30 O4 H4 118(3) . . ?
Y1 O4 H4 94(3) . . ?
C47 O5 C50 109.1(2) . . ?
C47 O5 Y1 127.74(17) . . ?
C50 O5 Y1 123.16(17) . . ?
C51 O6 C54 107.5(2) . . ?
C51 O6 Y1 128.51(16) . . ?
C54 O6 Y1 123.62(15) . . ?
O1 C1 C6 118.2(2) . . ?
O1 C1 C2 122.3(2) . . ?
C6 C1 C2 119.5(2) . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 C14 120.5(2) . . ?
C1 C2 C14 121.8(2) . . ?
C4 C3 C2 123.4(3) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C18 120.9(3) . . ?
C3 C4 C18 121.3(3) . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 C13 119.3(2) . . ?
C1 C6 C13 120.8(2) . . ?
O2 C7 C12 118.8(2) . . ?
O2 C7 C8 121.3(2) . . ?
C12 C7 C8 120.0(2) . . ?
C9 C8 C7 117.2(3) . . ?
C9 C8 C19 120.9(3) . . ?
C7 C8 C19 121.9(2) . . ?
C10 C9 C8 123.2(3) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C11 C10 C9 118.0(3) . . ?
C11 C10 C23 120.4(3) . . ?
C9 C10 C23 121.6(3) . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 119.1(3) . . ?
C11 C12 C13 118.7(2) . . ?
C7 C12 C13 122.1(2) . . ?
C6 C13 C12 114.0(2) . . ?
C6 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C6 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C16 C14 C15 107.6(2) . . ?
C16 C14 C17 109.4(2) . . ?
C15 C14 C17 107.3(2) . . ?
C16 C14 C2 111.1(2) . . ?
C15 C14 C2 111.8(2) . . ?
C17 C14 C2 109.5(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C22 106.8(3) . . ?
C20 C19 C21 106.5(3) . . ?
C22 C19 C21 109.9(3) . . ?
C20 C19 C8 112.2(2) . . ?
C22 C19 C8 111.4(2) . . ?
C21 C19 C8 109.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 C29 118.5(2) . . ?
O3 C24 C25 121.8(2) . . ?
C29 C24 C25 119.7(2) . . ?
C26 C25 C24 117.5(2) . . ?
C26 C25 C37 120.9(2) . . ?
C24 C25 C37 121.6(2) . . ?
C27 C26 C25 123.6(3) . . ?
C27 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C28 C27 C26 117.7(3) . . ?
C28 C27 C41 121.2(3) . . ?
C26 C27 C41 121.1(3) . . ?
C27 C28 C29 122.1(3) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C24 119.4(3) . . ?
C28 C29 C36 119.5(2) . . ?
C24 C29 C36 121.0(2) . . ?
C35 C30 O4 115.9(2) . . ?
C35 C30 C31 123.6(2) . . ?
O4 C30 C31 120.5(2) . . ?
C32 C31 C30 115.1(3) . . ?
C32 C31 C42 121.3(3) . . ?
C30 C31 C42 123.6(2) . . ?
C33 C32 C31 123.5(3) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C34 C33 C32 118.5(3) . . ?
C34 C33 C46 120.9(3) . . ?
C32 C33 C46 120.6(3) . . ?
C33 C34 C35 121.6(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C30 C35 C34 117.6(3) . . ?
C30 C35 C36 123.0(2) . . ?
C34 C35 C36 119.2(2) . . ?
C29 C36 C35 115.4(2) . . ?
C29 C36 H36A 108.4 . . ?
C35 C36 H36A 108.4 . . ?
C29 C36 H36B 108.4 . . ?
C35 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
C25 C37 C40 110.5(2) . . ?
C25 C37 C39 110.7(2) . . ?
C40 C37 C39 109.8(2) . . ?
C25 C37 C38 112.0(2) . . ?
C40 C37 C38 106.6(2) . . ?
C39 C37 C38 107.0(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 C41 H41A 109.5 . . ?
C27 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C27 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 C31 111.2(2) . . ?
C45 C42 C44 108.8(3) . . ?
C31 C42 C44 111.3(2) . . ?
C45 C42 C43 107.3(3) . . ?
C31 C42 C43 111.3(2) . . ?
C44 C42 C43 106.8(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C33 C46 H46A 109.5 . . ?
C33 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C33 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 C48 106.3(3) . . ?
O5 C47 H47A 110.5 . . ?
C48 C47 H47A 110.5 . . ?
O5 C47 H47B 110.5 . . ?
C48 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
C47 C48 C49 105.8(3) . . ?
C47 C48 H48A 110.6 . . ?
C49 C48 H48A 110.6 . . ?
C47 C48 H48B 110.6 . . ?
C49 C48 H48B 110.6 . . ?
H48A C48 H48B 108.7 . . ?
C50 C49 C48 104.1(3) . . ?
C50 C49 H49A 110.9 . . ?
C48 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
C48 C49 H49B 110.9 . . ?
H49A C49 H49B 109.0 . . ?
O5 C50 C49 105.4(3) . . ?
O5 C50 H50A 110.7 . . ?
C49 C50 H50A 110.7 . . ?
O5 C50 H50B 110.7 . . ?
C49 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
O6 C51 C52 105.3(3) . . ?
O6 C51 H51A 110.7 . . ?
C52 C51 H51A 110.7 . . ?
O6 C51 H51B 110.7 . . ?
C52 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
C51 C52 C53 108.3(4) . . ?
C51 C52 H52A 110.0 . . ?
C53 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
C53 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
C52 C53 C54 105.8(3) . . ?
C52 C53 H53A 110.6 . . ?
C54 C53 H53A 110.6 . . ?
C52 C53 H53B 110.6 . . ?
C54 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?
O6 C54 C53 106.0(2) . . ?
O6 C54 H54A 110.5 . . ?
C53 C54 H54A 110.5 . . ?
O6 C54 H54B 110.5 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
C56 C55 C60 117.6(3) . . ?
C56 C55 C61 120.5(4) . . ?
C60 C55 C61 121.9(4) . . ?
C57 C56 C55 121.6(4) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C58 C57 C56 120.0(4) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 119.6(4) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 120.4(4) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C55 120.9(4) . . ?
C59 C60 H60 119.5 . . ?
C55 C60 H60 119.5 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C65 C62 C66 86.1(12) 2_676 2_676 ?
C65 C62 C64 73.8(10) 2_676 2_676 ?
C66 C62 C64 157.9(13) 2_676 2_676 ?
C65 C62 C67 111.9(11) 2_676 . ?
C66 C62 C67 159.0(12) 2_676 . ?
C64 C62 C67 38.2(5) 2_676 . ?
C65 C62 C63 126.3(12) 2_676 . ?
C66 C62 C63 40.3(8) 2_676 . ?
C64 C62 C63 158.5(10) 2_676 . ?
C67 C62 C63 120.9(9) . . ?
C65 C62 C68 24.5(10) 2_676 . ?
C66 C62 C68 67.1(11) 2_676 . ?
C64 C62 C68 95.4(11) 2_676 . ?
C67 C62 C68 133.1(11) . . ?
C63 C62 C68 105.9(11) . . ?
C65 C62 C67 146.5(12) 2_676 2_676 ?
C66 C62 C67 61.9(9) 2_676 2_676 ?
C64 C62 C67 135.3(9) 2_676 2_676 ?
C67 C62 C67 98.2(8) . 2_676 ?
C63 C62 C67 23.2(5) . 2_676 ?
C68 C62 C67 128.7(11) . 2_676 ?
C65 C62 C63 120.2(12) 2_676 2_676 ?
C66 C62 C63 148.9(12) 2_676 2_676 ?
C64 C62 C63 47.1(6) 2_676 2_676 ?
C67 C62 C63 10.1(6) . 2_676 ?
C63 C62 C63 111.6(8) . 2_676 ?
C68 C62 C63 142.5(11) . 2_676 ?
C67 C62 C63 88.6(6) 2_676 2_676 ?
C65 C62 C62 160.1(14) 2_676 2_676 ?
C66 C62 C62 106.7(12) 2_676 2_676 ?
C64 C62 C62 90.7(8) 2_676 2_676 ?
C67 C62 C62 53.1(6) . 2_676 ?
C63 C62 C62 68.0(8) . 2_676 ?
C68 C62 C62 173.8(12) . 2_676 ?
C67 C62 C62 45.1(5) 2_676 2_676 ?
C63 C62 C62 43.6(4) 2_676 2_676 ?
C67 C63 C66 133(2) 2_676 2_676 ?
C67 C63 C64 22.6(13) 2_676 . ?
C66 C63 C64 155.7(17) 2_676 . ?
C67 C63 C62 90.2(17) 2_676 . ?
C66 C63 C62 48.7(11) 2_676 . ?
C64 C63 C62 110.2(10) . . ?
C67 C63 C62 23.3(13) 2_676 2_676 ?
C66 C63 C62 115.3(14) 2_676 2_676 ?
C64 C63 C62 41.8(6) . 2_676 ?
C62 C63 C62 68.4(8) . 2_676 ?
C67 C64 C62 77.0(11) 2_676 2_676 ?
C67 C64 C65 120.2(14) 2_676 . ?
C62 C64 C65 43.3(7) 2_676 . ?
C67 C64 C63 15.6(9) 2_676 . ?
C62 C64 C63 91.0(9) 2_676 . ?
C65 C64 C63 133.5(11) . . ?
C68 C65 C62 123(2) 2_676 2_676 ?
C68 C65 C64 155(2) 2_676 . ?
C62 C65 C64 63.0(11) 2_676 . ?
C68 C65 C66 81.1(18) 2_676 . ?
C62 C65 C66 49.6(9) 2_676 . ?
C64 C65 C66 112.1(13) . . ?
C68 C65 C67 154(2) 2_676 2_676 ?
C62 C65 C67 40.5(8) 2_676 2_676 ?
C64 C65 C67 22.6(6) . 2_676 ?
C66 C65 C67 89.5(10) . 2_676 ?
C63 C66 C62 91.0(15) 2_676 2_676 ?
C63 C66 C65 135.3(18) 2_676 . ?
C62 C66 C65 44.3(8) 2_676 . ?
C63 C66 C67 18.4(10) 2_676 . ?
C62 C66 C67 76.0(11) 2_676 . ?
C65 C66 C67 119.7(13) . . ?
C63 C66 C68 155.8(19) 2_676 2_676 ?
C62 C66 C68 71.3(11) 2_676 2_676 ?
C65 C66 C68 30.0(8) . 2_676 ?
C67 C66 C68 146.8(14) . 2_676 ?
C63 C67 C64 142(2) 2_676 2_676 ?
C63 C67 C62 146.6(18) 2_676 . ?
C64 C67 C62 64.8(11) 2_676 . ?
C63 C67 C66 28.4(15) 2_676 . ?
C64 C67 C66 170.2(15) 2_676 . ?
C62 C67 C66 123.5(9) . . ?
C63 C67 C62 66.6(15) 2_676 2_676 ?
C64 C67 C62 144.7(13) 2_676 2_676 ?
C62 C67 C62 81.8(8) . 2_676 ?
C66 C67 C62 42.0(7) . 2_676 ?
C63 C67 C65 162.3(19) 2_676 2_676 ?
C64 C67 C65 37.3(9) 2_676 2_676 ?
C62 C67 C65 27.6(5) . 2_676 ?
C66 C67 C65 150.5(9) . 2_676 ?
C62 C67 C65 108.5(8) 2_676 2_676 ?
C65 C68 C66 68.9(15) 2_676 2_676 ?
C65 C68 C62 32.8(14) 2_676 . ?
C66 C68 C62 41.6(7) 2_676 . ?
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
Y1 O1 2.1007(17) . ?
Y1 O3 2.1115(17) . ?
Y1 O2 2.2181(18) . ?
Y1 O5 2.3734(19) . ?
Y1 O6 2.3925(18) . ?
Y1 O4 2.4035(18) . ?
Y1 H4 2.59(3) . ?
O1 C1 1.348(3) . ?
O2 C7 1.359(3) . ?
O3 C24 1.343(3) . ?
O4 C30 1.398(3) . ?
O4 H4 0.814(10) . ?
O5 C47 1.455(4) . ?
O5 C50 1.463(3) . ?
O6 C51 1.454(3) . ?
O6 C54 1.467(3) . ?
C1 C6 1.408(4) . ?
C1 C2 1.415(4) . ?
C2 C3 1.395(4) . ?
C2 C14 1.544(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 C18 1.515(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C13 1.505(4) . ?
C7 C12 1.407(4) . ?
C7 C8 1.418(4) . ?
C8 C9 1.400(4) . ?
C8 C19 1.542(4) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(4) . ?
C10 C23 1.515(4) . ?
C11 C12 1.393(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.521(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C16 1.527(4) . ?
C14 C15 1.533(4) . ?
C14 C17 1.535(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.530(4) . ?
C19 C22 1.531(5) . ?
C19 C21 1.535(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.412(4) . ?
C24 C25 1.419(4) . ?
C25 C26 1.396(4) . ?
C25 C37 1.534(4) . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(4) . ?
C27 C41 1.513(4) . ?
C28 C29 1.392(4) . ?
C28 H28 0.9500 . ?
C29 C36 1.515(4) . ?
C30 C35 1.391(4) . ?
C30 C31 1.406(4) . ?
C31 C32 1.401(4) . ?
C31 C42 1.539(4) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(4) . ?
C33 C46 1.514(4) . ?
C34 C35 1.397(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.523(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C40 1.538(4) . ?
C37 C39 1.538(4) . ?
C37 C38 1.540(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C45 1.530(4) . ?
C42 C44 1.540(4) . ?
C42 C43 1.541(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.489(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.494(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.489(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.457(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.466(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.508(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.378(5) . ?
C55 C60 1.385(5) . ?
C55 C61 1.504(5) . ?
C56 C57 1.377(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.371(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.368(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.380(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C65 0.990(14) 2_676 ?
C62 C66 1.079(15) 2_676 ?
C62 C64 1.287(14) 2_676 ?
C62 C67 1.386(11) . ?
C62 C63 1.435(12) . ?
C62 C68 1.538(14) . ?
C62 C67 1.564(14) 2_676 ?
C62 C63 1.931(15) 2_676 ?
C62 C62 1.936(19) 2_676 ?
C63 C67 0.617(12) 2_676 ?
C63 C66 0.928(14) 2_676 ?
C63 C64 1.416(13) . ?
C63 C62 1.931(15) 2_676 ?
C64 C67 0.879(11) 2_676 ?
C64 C62 1.287(14) 2_676 ?
C64 C65 1.387(13) . ?
C65 C68 0.758(17) 2_676 ?
C65 C62 0.990(14) 2_676 ?
C65 C66 1.413(14) . ?
C65 C67 1.981(17) 2_676 ?
C66 C63 0.928(14) 2_676 ?
C66 C62 1.079(15) 2_676 ?
C66 C67 1.422(14) . ?
C66 C68 1.50(2) 2_676 ?
C67 C63 0.617(12) 2_676 ?
C67 C64 0.879(11) 2_676 ?
C67 C62 1.564(14) 2_676 ?
C67 C65 1.981(17) 2_676 ?
C68 C65 0.758(17) 2_676 ?
C68 C66 1.50(2) 2_676 ?
