#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:45:41 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/22/7042223.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_7042223
loop_
_publ_author_name
'Li, Ning'
'García-Rodríguez, Raúl'
'Matthews, Peter D.'
'Luo, He-Kuan'
'Wright, Dominic S.'
_publ_section_title
;
 Synthesis, structure and paramagnetic NMR analysis of a series of
 lanthanide-containing [LnTi6O3(O(i)Pr)9(salicylate)6] cages.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4287
_journal_page_last               4295
_journal_paper_doi               10.1039/c7dt00049a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C69 H87 Eu O30 Ti6'
_chemical_formula_sum            'C69 H87 Eu O30 Ti6'
_chemical_formula_weight         1835.74
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-27 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9147(4)
_cell_length_b                   22.5136(6)
_cell_length_c                   25.0990(7)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      72.28
_cell_measurement_theta_min      2.64
_cell_volume                     8427.8(4)
_computing_cell_refinement       'refinement of XYZ centroids > 20sigma(I)'
_computing_data_collection       'Bruker software package, narrow-frames'
_computing_data_reduction
;
 Bruker SAINT software package, narrow frame algorithm
;
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker QUEST D8 CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         '30W microfocus sealed tube, Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57628
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.297
_diffrn_reflns_theta_min         2.636
_exptl_absorpt_coefficient_mu    10.479
_exptl_absorpt_correction_T_max  0.269
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (SADABS) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.649
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8537
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0427P)²+12.3905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7327
_reflns_number_total             8537
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00049a2.cif
_cod_data_source_block           eu1_a
_cod_depositor_comments
'Adding full bibliography for 7042216--7042227.cif.'
_cod_database_code               7042223
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.188
_shelx_estimated_absorpt_t_max   0.269
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.45106(4) 0.31640(3) 0.40159(2) 0.02903(14) Uani 1 1 d . . . . .
Ti2 Ti 0.10757(4) 0.31603(3) 0.49707(2) 0.02669(13) Uani 1 1 d . . . . .
Ti3 Ti 0.41702(4) 0.31611(3) 0.62455(2) 0.02676(13) Uani 1 1 d . . . . .
Eu01 Eu 0.32438(2) 0.2500 0.50736(2) 0.01803(7) Uani 1 2 d S T P . .
O1 O 0.44767(18) 0.31858(12) 0.33111(10) 0.0427(6) Uani 1 1 d . . . . .
O2 O 0.52286(16) 0.31850(12) 0.65580(10) 0.0411(6) Uani 1 1 d . . . . .
O3 O 0.00561(16) 0.31672(12) 0.53296(11) 0.0391(6) Uani 1 1 d . . . . .
O4 O 0.5396(2) 0.2500 0.40858(14) 0.0335(8) Uani 1 2 d S T P . .
O5 O 0.42541(18) 0.2500 0.57793(11) 0.0219(6) Uani 1 2 d S T P . .
O6 O 0.3634(2) 0.2500 0.66733(13) 0.0358(8) Uani 1 2 d S T P . .
O7 O 0.0770(2) 0.2500 0.44642(13) 0.0300(7) Uani 1 2 d S T P . .
O8 O 0.17087(18) 0.2500 0.52511(12) 0.0224(6) Uani 1 2 d S T P . .
O9 O 0.3781(2) 0.2500 0.42014(11) 0.0237(6) Uani 1 2 d S T P . .
O10 O 0.53458(17) 0.37860(12) 0.40805(10) 0.0404(6) Uani 1 1 d . . . . .
O11 O 0.45765(16) 0.37066(11) 0.56677(9) 0.0341(5) Uani 1 1 d . . . . .
O12 O 0.44124(14) 0.32942(10) 0.48735(9) 0.0269(5) Uani 1 1 d . . . . .
O20 O 0.36855(16) 0.37837(12) 0.66571(10) 0.0370(6) Uani 1 1 d . . . . .
O21 O 0.16542(15) 0.36966(11) 0.55190(9) 0.0319(5) Uani 1 1 d . . . . .
O22 O 0.29131(14) 0.32776(10) 0.58066(9) 0.0266(5) Uani 1 1 d . . . . .
O30 O 0.07313(16) 0.37914(11) 0.45213(10) 0.0361(6) Uani 1 1 d . . . . .
O31 O 0.34083(16) 0.36937(11) 0.40514(10) 0.0344(5) Uani 1 1 d . . . . .
O32 O 0.23659(14) 0.32964(10) 0.45748(9) 0.0252(5) Uani 1 1 d . . . . .
C1 C 0.4533(10) 0.3608(7) 0.2901(5) 0.079(4) Uani 0.504(18) 1 d . U P A 1
H1A H 0.4375 0.3998 0.3066 0.095 Uiso 0.504(18) 1 calc R U P A 1
C1B C 0.3890(15) 0.3506(8) 0.2497(5) 0.102(6) Uani 0.504(18) 1 d . U P A 1
H1BA H 0.3952 0.3810 0.2219 0.153 Uiso 0.504(18) 1 calc R U P A 1
H1BB H 0.3986 0.3112 0.2341 0.153 Uiso 0.504(18) 1 calc R U P A 1
H1BC H 0.3286 0.3526 0.2650 0.153 Uiso 0.504(18) 1 calc R U P A 1
C1A C 0.5464(15) 0.3669(10) 0.2703(7) 0.132(8) Uani 0.504(18) 1 d . U P A 1
H1AA H 0.5481 0.3966 0.2418 0.198 Uiso 0.504(18) 1 calc R U P A 1
H1AB H 0.5855 0.3795 0.2995 0.198 Uiso 0.504(18) 1 calc R U P A 1
H1AC H 0.5671 0.3286 0.2564 0.198 Uiso 0.504(18) 1 calc R U P A 1
C1' C 0.4341(10) 0.3247(8) 0.2771(5) 0.079(4) Uani 0.496(18) 1 d . U P A 2
H1'A H 0.4638 0.2916 0.2573 0.095 Uiso 0.496(18) 1 calc R U P A 2
C1B' C 0.3331(14) 0.3254(11) 0.2654(9) 0.133(8) Uani 0.496(18) 1 d . U P A 2
H1BD H 0.3235 0.3298 0.2270 0.200 Uiso 0.496(18) 1 calc R U P A 2
H1BE H 0.3062 0.2881 0.2776 0.200 Uiso 0.496(18) 1 calc R U P A 2
H1BF H 0.3052 0.3588 0.2841 0.200 Uiso 0.496(18) 1 calc R U P A 2
C1A' C 0.4809(19) 0.3854(10) 0.2640(10) 0.164(9) Uani 0.496(18) 1 d . U P A 2
H1AD H 0.4748 0.3939 0.2259 0.246 Uiso 0.496(18) 1 calc R U P A 2
H1AE H 0.4525 0.4172 0.2846 0.246 Uiso 0.496(18) 1 calc R U P A 2
H1AF H 0.5446 0.3830 0.2733 0.246 Uiso 0.496(18) 1 calc R U P A 2
C3 C -0.0610(4) 0.3497(4) 0.5568(3) 0.109(2) Uani 1 1 d . U . . .
H3A H -0.0288 0.3887 0.5577 0.131 Uiso 1 1 calc R U . . .
C3B C -0.0657(5) 0.3395(3) 0.6145(3) 0.107(3) Uani 1 1 d . U . . .
H3BA H -0.1138 0.3638 0.6298 0.161 Uiso 1 1 calc R U . . .
H3BB H -0.0781 0.2975 0.6214 0.161 Uiso 1 1 calc R U . . .
H3BC H -0.0085 0.3505 0.6309 0.161 Uiso 1 1 calc R U . . .
C3A C -0.1331(5) 0.3671(4) 0.5260(4) 0.146(4) Uani 1 1 d . U . . .
H3AA H -0.1750 0.3901 0.5479 0.218 Uiso 1 1 calc R U . . .
H3AB H -0.1118 0.3917 0.4964 0.218 Uiso 1 1 calc R U . . .
H3AC H -0.1636 0.3319 0.5119 0.218 Uiso 1 1 calc R U . . .
C4 C 0.6373(4) 0.2500 0.4013(3) 0.0587(17) Uani 1 2 d S TU P . .
H4A H 0.6373 0.2056 0.4013 0.070 Uiso 0.5 1 calc R U P B -1
C4A C 0.6806(6) 0.2500 0.4519(5) 0.135(5) Uani 1 2 d S TU P . .
H4AA H 0.6354 0.2500 0.4802 0.203 Uiso 0.5 1 calc R U P C -1
H4AB H 0.7182 0.2145 0.4551 0.203 Uiso 0.5 1 calc R U P C -1
H4AC H 0.7182 0.2855 0.4551 0.203 Uiso 0.5 1 calc R U P C -1
C4B C 0.6632(7) 0.2500 0.3499(6) 0.206(7) Uani 1 2 d S TU P . .
H4BA H 0.6102 0.2500 0.3269 0.309 Uiso 0.5 1 calc R U P D -1
H4BB H 0.6992 0.2855 0.3428 0.309 Uiso 0.5 1 calc R U P D -1
H4BC H 0.6992 0.2145 0.3428 0.309 Uiso 0.5 1 calc R U P D -1
C6 C 0.3110(6) 0.2500 0.7161(3) 0.079(2) Uani 1 2 d S TU P . .
H6A H 0.3110 0.2944 0.7161 0.095 Uiso 0.5 1 calc R U P E -1
C6A C 0.2156(6) 0.2500 0.7030(4) 0.133(5) Uani 1 2 d S TU P . .
H6AA H 0.2082 0.2500 0.6642 0.199 Uiso 0.5 1 calc R U P F -1
H6AB H 0.1872 0.2145 0.7180 0.199 Uiso 0.5 1 calc R U P F -1
H6AC H 0.1872 0.2855 0.7180 0.199 Uiso 0.5 1 calc R U P F -1
C6B C 0.3587(11) 0.2500 0.7593(4) 0.183(7) Uani 1 2 d S TU P . .
H6BA H 0.3189 0.2500 0.7903 0.274 Uiso 0.5 1 calc R U P G -1
H6BB H 0.3966 0.2145 0.7601 0.274 Uiso 0.5 1 calc R U P G -1
H6BC H 0.3966 0.2855 0.7601 0.274 Uiso 0.5 1 calc R U P G -1
C7 C 0.0285(4) 0.2500 0.3967(2) 0.0562(17) Uani 1 2 d S TU P . .
H7A H 0.0285 0.2056 0.3967 0.067 Uiso 0.5 1 calc R U P H -1
C7B C 0.0904(7) 0.2500 0.3524(3) 0.114(4) Uani 1 2 d S TU P . .
H7BA H 0.1521 0.2500 0.3660 0.171 Uiso 0.5 1 calc R U P I -1
H7BB H 0.0806 0.2145 0.3307 0.171 Uiso 0.5 1 calc R U P I -1
H7BC H 0.0806 0.2855 0.3307 0.171 Uiso 0.5 1 calc R U P I -1
C7A C -0.0600(7) 0.2500 0.4000(5) 0.181(6) Uani 1 2 d S TU P . .
H7AA H -0.0858 0.2500 0.3641 0.271 Uiso 0.5 1 calc R U P J -1
H7AB H -0.0799 0.2145 0.4192 0.271 Uiso 0.5 1 calc R U P J -1
H7AC H -0.0799 0.2855 0.4192 0.271 Uiso 0.5 1 calc R U P J -1
C11 C 0.5711(2) 0.41288(17) 0.44521(16) 0.0380(8) Uani 1 1 d . U . . .
C12 C 0.6395(3) 0.4522(2) 0.4302(2) 0.0580(12) Uani 1 1 d . U . . .
H12A H 0.6595 0.4535 0.3943 0.070 Uiso 1 1 calc R U . . .
C13 C 0.6774(4) 0.4888(2) 0.4677(2) 0.0754(17) Uani 1 1 d . U . . .
H13A H 0.7241 0.5151 0.4574 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6494(4) 0.4883(3) 0.5196(2) 0.0801(18) Uani 1 1 d . U . . .
H14A H 0.6757 0.5145 0.5447 0.096 Uiso 1 1 calc R U . . .
C15 C 0.5830(3) 0.4496(2) 0.53525(19) 0.0571(12) Uani 1 1 d . U . . .
H15A H 0.5638 0.4493 0.5713 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5435(2) 0.41070(16) 0.49854(14) 0.0347(8) Uani 1 1 d . U . . .
C17 C 0.4769(2) 0.36787(15) 0.51775(14) 0.0282(7) Uani 1 1 d . U . . .
C21 C 0.3008(2) 0.41556(16) 0.66481(14) 0.0336(8) Uani 1 1 d . U . . .
C22 C 0.2999(3) 0.46136(19) 0.70240(16) 0.0458(10) Uani 1 1 d . U . . .
H22A H 0.3477 0.4647 0.7273 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2304(3) 0.5018(2) 0.70370(19) 0.0604(13) Uani 1 1 d . U . . .
H23A H 0.2306 0.5328 0.7293 0.072 Uiso 1 1 calc R U . . .
C24 C 0.1608(3) 0.4971(2) 0.6679(2) 0.0596(13) Uani 1 1 d . U . . .
H24A H 0.1125 0.5246 0.6693 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1611(3) 0.45284(19) 0.63034(17) 0.0446(10) Uani 1 1 d . U . . .
H25A H 0.1131 0.4504 0.6055 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2305(2) 0.41137(16) 0.62786(14) 0.0321(7) Uani 1 1 d . U . . .
C27 C 0.2298(2) 0.36641(15) 0.58475(13) 0.0274(7) Uani 1 1 d . U . . .
C31 C 0.1086(2) 0.41515(16) 0.41674(14) 0.0350(8) Uani 1 1 d . U . . .
C32 C 0.0535(3) 0.45865(19) 0.39382(17) 0.0480(10) Uani 1 1 d . U . . .
H32A H -0.0078 0.4609 0.4039 0.058 Uiso 1 1 calc R U . . .
C33 C 0.0865(3) 0.4979(2) 0.35721(19) 0.0558(12) Uani 1 1 d . U . . .
H33A H 0.0480 0.5269 0.3421 0.067 Uiso 1 1 calc R U . . .
C34 C 0.1756(3) 0.4957(2) 0.34187(18) 0.0549(11) Uani 1 1 d . U . . .
H34A H 0.1985 0.5235 0.3169 0.066 Uiso 1 1 calc R U . . .
C35 C 0.2309(3) 0.45266(17) 0.36343(15) 0.0416(9) Uani 1 1 d . U . . .
H35A H 0.2919 0.4508 0.3527 0.050 Uiso 1 1 calc R U . . .
C36 C 0.1986(2) 0.41190(15) 0.40065(13) 0.0304(7) Uani 1 1 d . U . . .
C37 C 0.2616(2) 0.36736(14) 0.42280(13) 0.0266(7) Uani 1 1 d . U . . .
C2 C 0.5725(6) 0.3664(5) 0.6814(4) 0.077(3) Uani 0.585(7) 1 d D U P K 1
H2A H 0.5480 0.4041 0.6662 0.093 Uiso 0.585(7) 1 calc R U P K 1
C2A C 0.6683(12) 0.3609(12) 0.6597(8) 0.105(7) Uani 0.585(7) 1 d D U P K 1
H2AA H 0.6665 0.3582 0.6208 0.157 Uiso 0.585(7) 1 calc R U P K 1
H2AB H 0.7032 0.3959 0.6703 0.157 Uiso 0.585(7) 1 calc R U P K 1
H2AC H 0.6965 0.3251 0.6743 0.157 Uiso 0.585(7) 1 calc R U P K 1
C2B C 0.5605(8) 0.3709(6) 0.7374(4) 0.108(5) Uani 0.585(7) 1 d D U P K 1
H2BA H 0.5962 0.4041 0.7511 0.162 Uiso 0.585(7) 1 calc R U P K 1
H2BB H 0.4970 0.3777 0.7453 0.162 Uiso 0.585(7) 1 calc R U P K 1
H2BC H 0.5801 0.3339 0.7544 0.162 Uiso 0.585(7) 1 calc R U P K 1
C2' C 0.6193(7) 0.3091(6) 0.6586(5) 0.064(3) Uani 0.415(7) 1 d . U P K 2
H2'A H 0.6321 0.2761 0.6842 0.076 Uiso 0.415(7) 1 calc R U P K 2
C2B' C 0.6580(9) 0.2924(7) 0.6028(6) 0.085(4) Uani 0.415(7) 1 d . U P K 2
H2BD H 0.7228 0.2863 0.6057 0.127 Uiso 0.415(7) 1 calc R U P K 2
H2BE H 0.6295 0.2558 0.5902 0.127 Uiso 0.415(7) 1 calc R U P K 2
H2BF H 0.6458 0.3247 0.5776 0.127 Uiso 0.415(7) 1 calc R U P K 2
C2A' C 0.6535(19) 0.3667(16) 0.6815(11) 0.101(9) Uani 0.415(7) 1 d . U P K 2
H2AD H 0.7189 0.3648 0.6850 0.151 Uiso 0.415(7) 1 calc R U P K 2
H2AE H 0.6372 0.3995 0.6578 0.151 Uiso 0.415(7) 1 calc R U P K 2
H2AF H 0.6266 0.3732 0.7166 0.151 Uiso 0.415(7) 1 calc R U P K 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 '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
O1 Ti1 O10 94.84(12) . .
O1 Ti1 O9 104.45(13) . .
O10 Ti1 O9 160.13(12) . .
O1 Ti1 O4 97.30(14) . .
O10 Ti1 O4 96.39(11) . .
O9 Ti1 O4 76.69(10) . .
O1 Ti1 O31 90.26(12) . .
O10 Ti1 O31 95.45(11) . .
O9 Ti1 O31 89.30(10) . .
O4 Ti1 O31 165.34(10) . .
O1 Ti1 O12 169.16(11) . .
O10 Ti1 O12 81.90(10) . .
O9 Ti1 O12 79.97(10) . .
O4 Ti1 O12 93.34(12) . .
O31 Ti1 O12 79.82(9) . .
O1 Ti1 Ti1 91.59(9) . 7_565
O10 Ti1 Ti1 138.11(9) . 7_565
O9 Ti1 Ti1 38.37(7) . 7_565
O4 Ti1 Ti1 41.71(7) . 7_565
O31 Ti1 Ti1 125.92(7) . 7_565
O12 Ti1 Ti1 97.74(6) . 7_565
O1 Ti1 Eu01 137.43(9) . .
O10 Ti1 Eu01 126.55(8) . .
O9 Ti1 Eu01 36.05(8) . .
O4 Ti1 Eu01 88.36(9) . .
O31 Ti1 Eu01 77.64(7) . .
O12 Ti1 Eu01 44.65(6) . .
Ti1 Ti1 Eu01 65.357(10) 7_565 .
O3 Ti2 O30 93.66(12) . .
O3 Ti2 O8 104.25(13) . .
O30 Ti2 O8 161.50(12) . .
O3 Ti2 O7 97.70(13) . .
O30 Ti2 O7 96.74(11) . .
O8 Ti2 O7 76.56(10) . .
O3 Ti2 O21 90.86(11) . .
O30 Ti2 O21 94.20(11) . .
O8 Ti2 O21 90.17(10) . .
O7 Ti2 O21 165.62(10) . .
O3 Ti2 O32 170.82(11) . .
O30 Ti2 O32 82.09(9) . .
O8 Ti2 O32 80.82(10) . .
O7 Ti2 O32 90.90(11) . .
O21 Ti2 O32 81.39(9) . .
O3 Ti2 Ti2 90.51(9) . 7_565
O30 Ti2 Ti2 138.90(8) . 7_565
O8 Ti2 Ti2 38.39(7) . 7_565
O7 Ti2 Ti2 42.25(7) . 7_565
O21 Ti2 Ti2 126.63(7) . 7_565
O32 Ti2 Ti2 98.05(6) . 7_565
O3 Ti2 Eu01 138.28(9) . .
O30 Ti2 Eu01 127.17(8) . .
O8 Ti2 Eu01 36.43(8) . .
O7 Ti2 Eu01 86.73(8) . .
O21 Ti2 Eu01 79.22(6) . .
O32 Ti2 Eu01 45.09(6) . .
Ti2 Ti2 Eu01 65.381(10) 7_565 .
O2 Ti3 O20 94.41(12) . .
O2 Ti3 O5 103.84(12) . .
O20 Ti3 O5 161.15(12) . .
O2 Ti3 O11 91.87(12) . .
O20 Ti3 O11 93.27(11) . .
O5 Ti3 O11 90.84(10) . .
O2 Ti3 O6 98.14(14) . .
O20 Ti3 O6 96.07(11) . .
O5 Ti3 O6 76.93(10) . .
O11 Ti3 O6 165.72(11) . .
O2 Ti3 O22 170.49(12) . .
O20 Ti3 O22 81.85(9) . .
O5 Ti3 O22 80.81(10) . .
O11 Ti3 O22 79.67(9) . .
O6 Ti3 O22 90.98(12) . .
O2 Ti3 Ti3 91.75(9) . 7_565
O20 Ti3 Ti3 138.03(8) . 7_565
O5 Ti3 Ti3 38.33(7) . 7_565
O11 Ti3 Ti3 128.01(7) . 7_565
O6 Ti3 Ti3 41.97(7) . 7_565
O22 Ti3 Ti3 96.88(6) . 7_565
O2 Ti3 Eu01 136.44(9) . .
O20 Ti3 Eu01 127.75(7) . .
O5 Ti3 Eu01 36.04(8) . .
O11 Ti3 Eu01 77.03(7) . .
O6 Ti3 Eu01 88.71(9) . .
O22 Ti3 Eu01 45.98(6) . .
Ti3 Ti3 Eu01 65.392(10) 7_565 .
O5 Eu01 O9 119.51(10) . .
O5 Eu01 O8 119.38(10) . .
O9 Eu01 O8 121.11(10) . .
O5 Eu01 O12 72.95(7) . 7_565
O9 Eu01 O12 65.14(7) . 7_565
O8 Eu01 O12 135.18(5) . 7_565
O5 Eu01 O12 72.95(7) . .
O9 Eu01 O12 65.14(7) . .
O8 Eu01 O12 135.18(5) . .
O12 Eu01 O12 89.18(10) 7_565 .
O5 Eu01 O32 134.99(5) . 7_565
O9 Eu01 O32 73.45(7) . 7_565
O8 Eu01 O32 65.77(7) . 7_565
O12 Eu01 O32 76.16(7) 7_565 7_565
O12 Eu01 O32 138.46(7) . 7_565
O5 Eu01 O32 134.99(5) . .
O9 Eu01 O32 73.46(7) . .
O8 Eu01 O32 65.77(7) . .
O12 Eu01 O32 138.46(7) 7_565 .
O12 Eu01 O32 76.16(7) . .
O32 Eu01 O32 89.40(10) 7_565 .
O5 Eu01 O22 65.29(7) . .
O9 Eu01 O22 137.16(5) . .
O8 Eu01 O22 71.16(7) . .
O12 Eu01 O22 138.23(7) 7_565 .
O12 Eu01 O22 78.21(7) . .
O32 Eu01 O22 136.67(7) 7_565 .
O32 Eu01 O22 77.02(7) . .
O5 Eu01 O22 65.29(7) . 7_565
O9 Eu01 O22 137.16(5) . 7_565
O8 Eu01 O22 71.16(7) . 7_565
O12 Eu01 O22 78.21(7) 7_565 7_565
O12 Eu01 O22 138.23(7) . 7_565
O32 Eu01 O22 77.02(7) 7_565 7_565
O32 Eu01 O22 136.67(7) . 7_565
O22 Eu01 O22 85.18(10) . 7_565
O5 Eu01 Ti2 129.97(6) . .
O9 Eu01 Ti2 104.09(7) . .
O8 Eu01 Ti2 28.87(4) . .
O12 Eu01 Ti2 153.93(5) 7_565 .
O12 Eu01 Ti2 108.26(5) . .
O32 Eu01 Ti2 77.99(5) 7_565 .
O32 Eu01 Ti2 37.43(5) . .
O22 Eu01 Ti2 66.22(5) . .
O22 Eu01 Ti2 99.24(5) 7_565 .
O5 Eu01 Ti2 129.97(6) . 7_565
O9 Eu01 Ti2 104.09(7) . 7_565
O8 Eu01 Ti2 28.87(4) . 7_565
O12 Eu01 Ti2 108.26(5) 7_565 7_565
O12 Eu01 Ti2 153.93(5) . 7_565
O32 Eu01 Ti2 37.43(5) 7_565 7_565
O32 Eu01 Ti2 77.99(5) . 7_565
O22 Eu01 Ti2 99.24(5) . 7_565
O22 Eu01 Ti2 66.22(5) 7_565 7_565
Ti2 Eu01 Ti2 49.240(19) . 7_565
O5 Eu01 Ti3 28.69(4) . .
O9 Eu01 Ti3 129.78(6) . .
O8 Eu01 Ti3 102.84(7) . .
O12 Eu01 Ti3 100.96(5) 7_565 .
O12 Eu01 Ti3 66.76(5) . .
O32 Eu01 Ti3 153.60(5) 7_565 .
O32 Eu01 Ti3 108.05(5) . .
O22 Eu01 Ti3 37.51(5) . .
O22 Eu01 Ti3 76.72(5) 7_565 .
Ti2 Eu01 Ti3 103.675(14) . .
Ti2 Eu01 Ti3 125.687(14) 7_565 .
C1' O1 Ti1 172.0(6) . .
C1 O1 Ti1 138.6(8) . .
C2' O2 Ti3 154.3(6) . .
C2 O2 Ti3 132.3(5) . .
C3 O3 Ti2 147.9(4) . .
C4 O4 Ti1 130.05(10) . .
C4 O4 Ti1 130.05(10) . 7_565
Ti1 O4 Ti1 96.57(14) . 7_565
Ti3 O5 Ti3 103.34(14) . 7_565
Ti3 O5 Eu01 115.28(9) . .
Ti3 O5 Eu01 115.28(9) 7_565 .
C6 O6 Ti3 131.83(8) . 7_565
C6 O6 Ti3 131.84(8) . .
Ti3 O6 Ti3 96.06(14) 7_565 .
C7 O7 Ti2 131.40(9) . .
C7 O7 Ti2 131.40(9) . 7_565
Ti2 O7 Ti2 95.50(13) . 7_565
Ti2 O8 Ti2 103.23(14) . 7_565
Ti2 O8 Eu01 114.70(10) . .
Ti2 O8 Eu01 114.70(10) 7_565 .
Ti1 O9 Ti1 103.26(14) . 7_565
Ti1 O9 Eu01 115.18(10) . .
Ti1 O9 Eu01 115.18(10) 7_565 .
C11 O10 Ti1 139.9(2) . .
C17 O11 Ti3 138.2(2) . .
C17 O12 Ti1 131.1(2) . .
C17 O12 Eu01 130.3(2) . .
Ti1 O12 Eu01 98.42(8) . .
C21 O20 Ti3 139.5(2) . .
C27 O21 Ti2 136.9(2) . .
C27 O22 Ti3 131.4(2) . .
C27 O22 Eu01 131.3(2) . .
Ti3 O22 Eu01 96.51(8) . .
C31 O30 Ti2 139.4(2) . .
C37 O31 Ti1 138.7(2) . .
C37 O32 Ti2 131.5(2) . .
C37 O32 Eu01 130.95(19) . .
Ti2 O32 Eu01 97.48(8) . .
O1 C1 C1B 112.1(12) . .
O1 C1 C1A 111.4(13) . .
C1B C1 C1A 114.1(15) . .
O1 C1 H1A 106.2 . .
C1B C1 H1A 106.2 . .
C1A C1 H1A 106.2 . .
C1 C1B H1BA 109.5 . .
C1 C1B H1BB 109.5 . .
H1BA C1B H1BB 109.5 . .
C1 C1B H1BC 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
C1 C1A H1AA 109.5 . .
C1 C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
C1 C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
O1 C1' C1B' 109.5(13) . .
O1 C1' C1A' 103.2(14) . .
C1B' C1' C1A' 112.8(15) . .
O1 C1' H1'A 110.4 . .
C1B' C1' H1'A 110.4 . .
C1A' C1' H1'A 110.4 . .
C1' C1B' H1BD 109.5 . .
C1' C1B' H1BE 109.5 . .
H1BD C1B' H1BE 109.5 . .
C1' C1B' H1BF 109.5 . .
H1BD C1B' H1BF 109.5 . .
H1BE C1B' H1BF 109.5 . .
C1' C1A' H1AD 109.5 . .
C1' C1A' H1AE 109.5 . .
H1AD C1A' H1AE 109.5 . .
C1' C1A' H1AF 109.5 . .
H1AD C1A' H1AF 109.5 . .
H1AE C1A' H1AF 109.5 . .
O3 C3 C3A 118.1(6) . .
O3 C3 C3B 112.3(6) . .
C3A C3 C3B 124.0(6) . .
O3 C3 H3A 97.9 . .
C3A C3 H3A 97.9 . .
C3B C3 H3A 97.9 . .
C3 C3B H3BA 109.5 . .
C3 C3B H3BB 109.5 . .
H3BA C3B H3BB 109.5 . .
C3 C3B H3BC 109.5 . .
H3BA C3B H3BC 109.5 . .
H3BB C3B H3BC 109.5 . .
C3 C3A H3AA 109.5 . .
C3 C3A H3AB 109.5 . .
H3AA C3A H3AB 109.5 . .
C3 C3A H3AC 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
C4B C4 C4A 136.3(8) . .
C4B C4 O4 113.9(7) . .
C4A C4 O4 109.8(6) . .
C4B C4 H4A 90.0 . .
C4A C4 H4A 90.0 . .
O4 C4 H4A 90.0 . .
C4 C4A H4AA 109.5 . .
C4 C4A H4AB 109.5 . .
H4AA C4A H4AB 109.5 . .
C4 C4A H4AC 109.5 . .
H4AA C4A H4AC 109.5 . .
H4AB C4A H4AC 109.5 . .
C4 C4B H4BA 109.5 . .
C4 C4B H4BB 109.5 . .
H4BA C4B H4BB 109.5 . .
C4 C4B H4BC 109.5 . .
H4BA C4B H4BC 109.5 . .
H4BB C4B H4BC 109.5 . .
C6B C6 O6 114.2(9) . .
C6B C6 C6A 136.3(10) . .
O6 C6 C6A 109.5(7) . .
C6B C6 H6A 90.0 . .
O6 C6 H6A 90.0 . .
C6A C6 H6A 90.0 . .
C6 C6A H6AA 109.5 . .
C6 C6A H6AB 109.5 . .
H6AA C6A H6AB 109.5 . .
C6 C6A H6AC 109.5 . .
H6AA C6A H6AC 109.5 . .
H6AB C6A H6AC 109.5 . .
C6 C6B H6BA 109.5 . .
C6 C6B H6BB 109.5 . .
H6BA C6B H6BB 109.5 . .
C6 C6B H6BC 109.5 . .
H6BA C6B H6BC 109.5 . .
H6BB C6B H6BC 109.5 . .
C7A C7 O7 116.5(7) . .
C7A C7 C7B 133.4(8) . .
O7 C7 C7B 110.1(6) . .
C7A C7 H7A 90.0 . .
O7 C7 H7A 90.0 . .
C7B C7 H7A 90.0 . .
C7 C7B H7BA 109.5 . .
C7 C7B H7BB 109.5 . .
H7BA C7B H7BB 109.5 . .
C7 C7B H7BC 109.5 . .
H7BA C7B H7BC 109.5 . .
H7BB C7B H7BC 109.5 . .
C7 C7A H7AA 109.5 . .
C7 C7A H7AB 109.5 . .
H7AA C7A H7AB 109.5 . .
C7 C7A H7AC 109.5 . .
H7AA C7A H7AC 109.5 . .
H7AB C7A H7AC 109.5 . .
O10 C11 C16 122.1(3) . .
O10 C11 C12 118.5(4) . .
C16 C11 C12 119.4(4) . .
C13 C12 C11 119.7(4) . .
C13 C12 H12A 120.2 . .
C11 C12 H12A 120.2 . .
C14 C13 C12 121.4(4) . .
C14 C13 H13A 119.3 . .
C12 C13 H13A 119.3 . .
C13 C14 C15 119.9(5) . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C14 C15 C16 120.6(5) . .
C14 C15 H15A 119.7 . .
C16 C15 H15A 119.7 . .
C11 C16 C15 118.9(3) . .
C11 C16 C17 122.4(3) . .
C15 C16 C17 118.7(3) . .
O11 C17 O12 121.6(3) . .
O11 C17 C16 116.2(3) . .
O12 C17 C16 122.3(3) . .
O20 C21 C22 117.7(3) . .
O20 C21 C26 122.9(3) . .
C22 C21 C26 119.3(3) . .
C23 C22 C21 120.6(4) . .
C23 C22 H22A 119.7 . .
C21 C22 H22A 119.7 . .
C24 C23 C22 120.1(4) . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C25 C24 C23 120.1(4) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C24 C25 C26 121.2(4) . .
C24 C25 H25A 119.4 . .
C26 C25 H25A 119.4 . .
C25 C26 C21 118.7(3) . .
C25 C26 C27 118.9(3) . .
C21 C26 C27 122.3(3) . .
O21 C27 O22 122.3(3) . .
O21 C27 C26 116.2(3) . .
O22 C27 C26 121.5(3) . .
O30 C31 C32 118.1(4) . .
O30 C31 C36 123.2(3) . .
C32 C31 C36 118.7(4) . .
C33 C32 C31 121.0(4) . .
C33 C32 H32A 119.5 . .
C31 C32 H32A 119.5 . .
C32 C33 C34 120.8(4) . .
C32 C33 H33A 119.6 . .
C34 C33 H33A 119.6 . .
C35 C34 C33 119.2(4) . .
C35 C34 H34A 120.4 . .
C33 C34 H34A 120.4 . .
C34 C35 C36 121.1(4) . .
C34 C35 H35A 119.4 . .
C36 C35 H35A 119.4 . .
C35 C36 C31 119.3(3) . .
C35 C36 C37 118.5(3) . .
C31 C36 C37 122.2(3) . .
O31 C37 O32 122.6(3) . .
O31 C37 C36 115.9(3) . .
O32 C37 C36 121.5(3) . .
C2B C2 O2 115.2(8) . .
C2B C2 C2A 118.3(11) . .
O2 C2 C2A 104.9(11) . .
C2B C2 H2A 105.8 . .
O2 C2 H2A 105.8 . .
C2A C2 H2A 105.8 . .
C2 C2A H2AA 109.5 . .
C2 C2A H2AB 109.5 . .
H2AA C2A H2AB 109.5 . .
C2 C2A H2AC 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
C2 C2B H2BA 109.5 . .
C2 C2B H2BB 109.5 . .
H2BA C2B H2BB 109.5 . .
C2 C2B H2BC 109.5 . .
H2BA C2B H2BC 109.5 . .
H2BB C2B H2BC 109.5 . .
O2 C2' C2A' 103.1(14) . .
O2 C2' C2B' 110.9(9) . .
C2A' C2' C2B' 115.1(15) . .
O2 C2' H2'A 109.1 . .
C2A' C2' H2'A 109.1 . .
C2B' C2' H2'A 109.1 . .
C2' C2B' C2B' 103.9(7) . 7_565
C2' C2B' H2BD 109.5 . .
C2B' C2B' H2BD 81.9 7_565 .
C2' C2B' H2BE 109.5 . .
C2B' C2B' H2BE 32.8 7_565 .
H2BD C2B' H2BE 109.5 . .
C2' C2B' H2BF 109.5 . .
C2B' C2B' H2BF 137.8 7_565 .
H2BD C2B' H2BF 109.5 . .
H2BE C2B' H2BF 109.5 . .
C2' C2A' H2AD 109.5 . .
C2' C2A' H2AE 109.5 . .
H2AD C2A' H2AE 109.5 . .
C2' C2A' H2AF 109.5 . .
H2AD C2A' H2AF 109.5 . .
H2AE C2A' H2AF 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.770(3) .
Ti1 O10 1.881(3) .
Ti1 O9 1.9066(19) .
Ti1 O4 2.002(2) .
Ti1 O31 2.033(2) .
Ti1 O12 2.177(2) .
Ti1 Ti1 2.9897(12) 7_565
Ti1 Eu01 3.5850(6) .
Ti2 O3 1.767(2) .
Ti2 O30 1.885(2) .
Ti2 O8 1.8965(18) .
Ti2 O7 2.008(2) .
Ti2 O21 2.024(2) .
Ti2 O32 2.187(2) .
Ti2 Ti2 2.9732(12) 7_565
Ti2 Eu01 3.5685(6) .
Ti3 O2 1.764(2) .
Ti3 O20 1.885(2) .
Ti3 O5 1.8974(18) .
Ti3 O11 1.995(2) .
Ti3 O6 2.002(2) .
Ti3 O22 2.190(2) .
Ti3 Ti3 2.9767(12) 7_565
Ti3 Eu01 3.5742(6) .
Eu01 O5 2.325(3) .
Eu01 O9 2.331(3) .
Eu01 O8 2.333(3) .
Eu01 O12 2.547(2) 7_565
Eu01 O12 2.547(2) .
Eu01 O32 2.549(2) 7_565
Eu01 O32 2.549(2) .
Eu01 O22 2.587(2) .
Eu01 O22 2.587(2) 7_565
Eu01 Ti2 3.5685(6) 7_565
O1 C1' 1.377(12) .
O1 C1 1.402(11) .
O2 C2' 1.456(11) .
O2 C2 1.458(10) .
O3 C3 1.377(6) .
O4 C4 1.469(6) .
O4 Ti1 2.003(2) 7_565
O5 Ti3 1.8974(18) 7_565
O6 C6 1.453(8) .
O6 Ti3 2.002(2) 7_565
O7 C7 1.443(6) .
O7 Ti2 2.008(2) 7_565
O8 Ti2 1.8966(18) 7_565
O9 Ti1 1.9066(19) 7_565
O10 C11 1.327(5) .
O11 C17 1.265(4) .
O12 C17 1.270(4) .
O20 C21 1.313(4) .
O21 C27 1.267(4) .
O22 C27 1.269(4) .
O30 C31 1.314(4) .
O31 C37 1.263(4) .
O32 C37 1.272(4) .
C1 C1B 1.42(2) .
C1 C1A 1.48(2) .
C1 H1A 1.0000 .
C1B H1BA 0.9800 .
C1B H1BB 0.9800 .
C1B H1BC 0.9800 .
C1A H1AA 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
C1' C1B' 1.53(2) .
C1' C1A' 1.57(3) .
C1' H1'A 1.0000 .
C1B' H1BD 0.9800 .
C1B' H1BE 0.9800 .
C1B' H1BF 0.9800 .
C1A' H1AD 0.9800 .
C1A' H1AE 0.9800 .
C1A' H1AF 0.9800 .
C3 C3A 1.382(9) .
C3 C3B 1.468(9) .
C3 H3A 1.0000 .
C3B H3BA 0.9800 .
C3B H3BB 0.9800 .
C3B H3BC 0.9800 .
C3A H3AA 0.9800 .
C3A H3AB 0.9800 .
C3A H3AC 0.9800 .
C4 C4B 1.345(14) .
C4 C4A 1.425(12) .
C4 H4A 1.0000 .
C4A H4AA 0.9800 .
C4A H4AB 0.9800 .
C4A H4AC 0.9800 .
C4B H4BA 0.9800 .
C4B H4BB 0.9800 .
C4B H4BC 0.9800 .
C6 C6B 1.295(14) .
C6 C6A 1.462(13) .
C6 H6A 1.0000 .
C6A H6AA 0.9800 .
C6A H6AB 0.9800 .
C6A H6AC 0.9800 .
C6B H6BA 0.9800 .
C6B H6BB 0.9800 .
C6B H6BC 0.9800 .
C7 C7A 1.323(12) .
C7 C7B 1.445(11) .
C7 H7A 1.0000 .
C7B H7BA 0.9800 .
C7B H7BB 0.9800 .
C7B H7BC 0.9800 .
C7A H7AA 0.9800 .
C7A H7AB 0.9800 .
C7A H7AC 0.9800 .
C11 C16 1.401(5) .
C11 C12 1.403(5) .
C12 C13 1.372(7) .
C12 H12A 0.9500 .
C13 C14 1.367(8) .
C13 H13A 0.9500 .
C14 C15 1.376(6) .
C14 H14A 0.9500 .
C15 C16 1.401(5) .
C15 H15A 0.9500 .
C16 C17 1.467(5) .
C21 C22 1.398(5) .
C21 C26 1.402(5) .
C22 C23 1.380(6) .
C22 H22A 0.9500 .
C23 C24 1.377(6) .
C23 H23A 0.9500 .
C24 C25 1.372(6) .
C24 H24A 0.9500 .
C25 C26 1.396(5) .
C25 H25A 0.9500 .
C26 C27 1.482(5) .
C31 C32 1.402(5) .
C31 C36 1.403(5) .
C32 C33 1.367(6) .
C32 H32A 0.9500 .
C33 C34 1.384(7) .
C33 H33A 0.9500 .
C34 C35 1.384(6) .
C34 H34A 0.9500 .
C35 C36 1.395(5) .
C35 H35A 0.9500 .
C36 C37 1.482(4) .
C2 C2B 1.419(13) .
C2 C2A 1.534(18) .
C2 H2A 1.0000 .
C2A H2AA 0.9800 .
C2A H2AB 0.9800 .
C2A H2AC 0.9800 .
C2B H2BA 0.9800 .
C2B H2BB 0.9800 .
C2B H2BC 0.9800 .
C2' C2A' 1.51(3) .
C2' C2B' 1.559(19) .
C2' H2'A 1.0000 .
C2B' C2B' 1.91(3) 7_565
C2B' H2BD 0.9800 .
C2B' H2BE 0.9800 .
C2B' H2BF 0.9800 .
C2A' H2AD 0.9800 .
C2A' H2AE 0.9800 .
C2A' H2AF 0.9800 .
