#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:45:41 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/22/7042219.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_7042219
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 Dy O30 Ti6'
_chemical_formula_sum            'C69 H87 Dy O30 Ti6'
_chemical_formula_weight         1846.28
_space_group_crystal_system      hexagonal
_space_group_IT_number           174
_space_group_name_Hall           'P -6'
_space_group_name_H-M_alt        'P -6'
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_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                120
_cell_formula_units_Z            2
_cell_length_a                   14.9065(3)
_cell_length_b                   14.9065(3)
_cell_length_c                   23.6229(6)
_cell_measurement_reflns_used    9449
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      65.1
_cell_measurement_theta_min      3.42
_cell_volume                     4545.85(17)
_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-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0479
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26874
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        65.170
_diffrn_reflns_theta_max         65.170
_diffrn_reflns_theta_min         3.423
_exptl_absorpt_coefficient_mu    9.172
_exptl_absorpt_correction_T_max  0.289
_exptl_absorpt_correction_T_min  0.261
_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    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             1878
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.747
_refine_diff_density_max         3.585
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details
;
 Flack x determined using 2242 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5239
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1246P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1647
_reflns_Friedel_coverage         0.974
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                4938
_reflns_number_total             5239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00049a2.cif
_cod_data_source_block           dy_b
_cod_depositor_comments
'Adding full bibliography for 7042216--7042227.cif.'
_cod_original_cell_volume        4545.8(2)
_cod_database_code               7042219
_shelx_shelxl_version_number     2016/6
_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   0.261
_shelx_estimated_absorpt_t_max   0.289
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.333333 0.666667 0.500000 0.0240(5) Uani 1 6 d S T P . .
Dy2 Dy 0.000000 0.000000 0.000000 0.0236(5) Uani 1 6 d S T P . .
Ti1 Ti 0.5330(2) 0.6357(2) 0.43712(10) 0.0318(6) Uani 1 1 d . . . . .
Ti2 Ti 0.1891(2) 0.23758(19) 0.06295(9) 0.0306(5) Uani 1 1 d . . . . .
O1 O 0.4972(10) 0.6921(10) 0.500000 0.030(3) Uani 1 2 d S TU P . .
O2 O 0.5134(10) 0.5391(10) 0.500000 0.037(3) Uani 1 2 d S TU P C .
O3 O 0.6704(8) 0.7059(9) 0.4361(4) 0.045(3) Uani 1 1 d D U . . .
O4 O 0.5211(8) 0.5460(9) 0.3781(5) 0.046(3) Uani 1 1 d . U . . .
O5 O 0.5290(8) 0.7414(8) 0.3851(4) 0.040(2) Uani 1 1 d . U . . .
O6 O 0.3665(7) 0.5648(7) 0.4246(4) 0.0303(19) Uani 1 1 d . U . . .
O21 O 0.1614(11) 0.1474(10) 0.000000 0.031(3) Uani 1 2 d S TU P . .
O22 O 0.1627(13) 0.3112(9) 0.000000 0.037(3) Uani 1 2 d S TU P G .
O23 O 0.3254(8) 0.3161(9) 0.0637(3) 0.040(2) Uani 1 1 d D U . . .
O24 O 0.1679(8) 0.3067(7) 0.1228(4) 0.043(3) Uani 1 1 d . U . . .
O25 O 0.0231(7) 0.1327(7) 0.0750(3) 0.0285(19) Uani 1 1 d . U . . .
O26 O 0.1948(9) 0.1330(9) 0.1141(4) 0.038(2) Uani 1 1 d . U . . .
C2 C 0.518(2) 0.441(2) 0.500000 0.061(7) Uani 1 2 d S TU P . .
H2A H 0.526460 0.440539 0.458055 0.073 Uiso 0.5 1 calc R U P A -1
C2A C 0.411(3) 0.352(3) 0.500000 0.086(9) Uani 1 2 d S TU P C .
H2AA H 0.412874 0.287325 0.500000 0.129 Uiso 0.5 1 calc R U P B -1
H2AB H 0.374287 0.354794 0.533872 0.129 Uiso 0.5 1 calc R U P B -1
H2AC H 0.374287 0.354794 0.466128 0.129 Uiso 0.5 1 calc R U P B -1
C2B C 0.628(4) 0.461(4) 0.514(2) 0.092(18) Uani 0.5 1 d . U P C -1
H2BA H 0.678570 0.534826 0.507712 0.138 Uiso 0.5 1 calc R U P C -1
H2BB H 0.630946 0.443080 0.553258 0.138 Uiso 0.5 1 calc R U P C -1
H2BC H 0.644688 0.419052 0.488815 0.138 Uiso 0.5 1 calc R U P C -1
C3 C 0.756(2) 0.759(2) 0.3947(11) 0.059(6) Uiso 0.58(3) 1 d D U P D 1
H3 H 0.733008 0.775503 0.358231 0.071 Uiso 0.58(3) 1 calc R U P D 1
C3A C 0.806(4) 0.697(4) 0.388(2) 0.091(8) Uiso 0.58(3) 1 d D U P D 1
H3AA H 0.863162 0.731387 0.360216 0.137 Uiso 0.58(3) 1 calc R U P D 1
H3AB H 0.834140 0.690961 0.424016 0.137 Uiso 0.58(3) 1 calc R U P D 1
H3AC H 0.756012 0.628160 0.373597 0.137 Uiso 0.58(3) 1 calc R U P D 1
C3B C 0.824(4) 0.853(3) 0.4296(17) 0.091(8) Uiso 0.58(3) 1 d D U P D 1
H3BA H 0.789891 0.894537 0.434510 0.137 Uiso 0.58(3) 1 calc R U P D 1
H3BB H 0.835360 0.831473 0.466771 0.137 Uiso 0.58(3) 1 calc R U P D 1
H3BC H 0.890214 0.894589 0.410347 0.137 Uiso 0.58(3) 1 calc R U P D 1
C3' C 0.779(2) 0.777(3) 0.4358(16) 0.059(6) Uiso 0.42(3) 1 d D U P D 2
H3A' H 0.806709 0.790595 0.475324 0.071 Uiso 0.42(3) 1 calc R U P D 2
C3A' C 0.827(6) 0.730(5) 0.402(3) 0.091(8) Uiso 0.42(3) 1 d D U P D 2
H3AD H 0.902078 0.776642 0.400426 0.137 Uiso 0.42(3) 1 calc R U P D 2
H3AE H 0.812061 0.663989 0.419067 0.137 Uiso 0.42(3) 1 calc R U P D 2
H3AF H 0.798786 0.717193 0.363292 0.137 Uiso 0.42(3) 1 calc R U P D 2
C3B' C 0.801(6) 0.875(4) 0.408(2) 0.091(8) Uiso 0.42(3) 1 d D U P D 2
H3BD H 0.876056 0.923405 0.408716 0.137 Uiso 0.42(3) 1 calc R U P D 2
H3BE H 0.776142 0.861572 0.369321 0.137 Uiso 0.42(3) 1 calc R U P D 2
H3BF H 0.766136 0.905973 0.429217 0.137 Uiso 0.42(3) 1 calc R U P D 2
C11 C 0.4491(14) 0.4725(12) 0.3454(7) 0.047(4) Uani 1 1 d . U . . .
C12 C 0.4762(16) 0.4206(14) 0.3069(6) 0.052(4) Uani 1 1 d . U . . .
H12A H 0.545586 0.434360 0.305182 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4024(17) 0.3485(18) 0.2707(7) 0.065(5) Uani 1 1 d . U . . .
H13A H 0.422966 0.314262 0.244217 0.078 Uiso 1 1 calc R U . . .
C14 C 0.304(2) 0.325(2) 0.2714(9) 0.077(6) Uani 1 1 d . U . . .
H14A H 0.256073 0.276892 0.245123 0.093 Uiso 1 1 calc R U . . .
C15 C 0.2732(16) 0.3718(15) 0.3104(7) 0.056(4) Uani 1 1 d . U . . .
H15A H 0.202232 0.352814 0.312313 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3446(13) 0.4476(12) 0.3478(6) 0.039(3) Uani 1 1 d . U . . .
C17 C 0.5025(12) 0.8095(12) 0.3881(6) 0.036(3) Uani 1 1 d . U . . .
C22 C 0.164(3) 0.409(2) 0.000000 0.065(7) Uani 1 2 d S TU P . .
H22' H 0.178895 0.427042 0.041046 0.078 Uiso 0.5 1 calc R U P E -1
C22A C 0.052(5) 0.374(5) 0.000000 0.15(2) Uani 1 2 d S TU P G .
H22A H 0.014217 0.308517 0.020716 0.218 Uiso 0.5 1 calc R U P F -1
H22B H 0.040184 0.426412 0.018373 0.218 Uiso 0.5 1 calc R U P F -1
H22C H 0.026422 0.363932 -0.039089 0.218 Uiso 0.5 1 calc R U P F -1
C22B C 0.248(5) 0.494(3) -0.0226(17) 0.086(12) Uani 0.5 1 d . U P G -1
H22D H 0.238261 0.554520 -0.019663 0.130 Uiso 0.5 1 calc R U P G -1
H22E H 0.310624 0.508273 -0.001771 0.130 Uiso 0.5 1 calc R U P G -1
H22F H 0.255595 0.481348 -0.062474 0.130 Uiso 0.5 1 calc R U P G -1
C23 C 0.396(2) 0.357(2) 0.1126(12) 0.060(6) Uiso 0.546(19) 1 d D U P H 1
H23A H 0.358620 0.325667 0.148876 0.072 Uiso 0.546(19) 1 calc R U P H 1
C23A C 0.471(4) 0.322(4) 0.099(2) 0.102(8) Uiso 0.546(19) 1 d D U P H 1
H23B H 0.434623 0.245822 0.097867 0.153 Uiso 0.546(19) 1 calc R U P H 1
H23C H 0.502502 0.349269 0.061955 0.153 Uiso 0.546(19) 1 calc R U P H 1
H23D H 0.525093 0.346800 0.127997 0.153 Uiso 0.546(19) 1 calc R U P H 1
C23B C 0.448(4) 0.469(3) 0.114(2) 0.102(8) Uiso 0.546(19) 1 d D U P H 1
H23E H 0.494182 0.494085 0.147318 0.153 Uiso 0.546(19) 1 calc R U P H 1
H23F H 0.488284 0.497432 0.079766 0.153 Uiso 0.546(19) 1 calc R U P H 1
H23G H 0.396195 0.491001 0.117607 0.153 Uiso 0.546(19) 1 calc R U P H 1
C23' C 0.433(2) 0.351(3) 0.0585(15) 0.060(6) Uiso 0.454(19) 1 d D U P H 2
H23H H 0.458782 0.399174 0.025526 0.072 Uiso 0.454(19) 1 calc R U P H 2
C23C C 0.457(5) 0.268(4) 0.046(2) 0.102(8) Uiso 0.454(19) 1 d D U P H 2
H23I H 0.532524 0.298497 0.043312 0.153 Uiso 0.454(19) 1 calc R U P H 2
H23J H 0.430741 0.217034 0.076830 0.153 Uiso 0.454(19) 1 calc R U P H 2
H23K H 0.424796 0.234521 0.010406 0.153 Uiso 0.454(19) 1 calc R U P H 2
C23D C 0.493(5) 0.410(4) 0.108(2) 0.102(8) Uiso 0.454(19) 1 d D U P H 2
H23L H 0.566269 0.431867 0.102417 0.153 Uiso 0.454(19) 1 calc R U P H 2
H23M H 0.485430 0.471142 0.112846 0.153 Uiso 0.454(19) 1 calc R U P H 2
H23N H 0.467317 0.366426 0.141961 0.153 Uiso 0.454(19) 1 calc R U P H 2
C31 C 0.0942(12) 0.3023(11) 0.1561(5) 0.037(3) Uani 1 1 d . U . . .
C32 C 0.1182(16) 0.3782(15) 0.1968(8) 0.059(4) Uani 1 1 d . U . . .
H32A H 0.187486 0.433780 0.199524 0.070 Uiso 1 1 calc R U . . .
C33 C 0.0439(19) 0.3756(17) 0.2338(8) 0.069(5) Uani 1 1 d . U . . .
H33A H 0.061079 0.430075 0.260110 0.083 Uiso 1 1 calc R U . . .
C34 C -0.0598(19) 0.2879(19) 0.2309(9) 0.077(6) Uani 1 1 d . U . . .
H34A H -0.111321 0.281701 0.256823 0.092 Uiso 1 1 calc R U . . .
C35 C -0.0831(16) 0.2132(16) 0.1902(8) 0.058(5) Uani 1 1 d . U . . .
H35A H -0.151988 0.156765 0.187723 0.069 Uiso 1 1 calc R U . . .
C36 C -0.0088(12) 0.2179(12) 0.1526(7) 0.039(3) Uani 1 1 d . U . . .
C37 C 0.1732(12) 0.0413(12) 0.1110(6) 0.032(3) Uani 1 1 d . U . . .
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'
Dy Dy -9.8046 9.8477 '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 Dy1 O1 119.999(7) . 2_665
O1 Dy1 O1 120.001(2) . 3_565
O1 Dy1 O1 120.000(2) 2_665 3_565
O1 Dy1 O6 65.6(3) . .
O1 Dy1 O6 135.3(2) 2_665 .
O1 Dy1 O6 72.7(3) 3_565 .
O1 Dy1 O6 135.3(2) . 3_565
O1 Dy1 O6 72.7(3) 2_665 3_565
O1 Dy1 O6 65.6(3) 3_565 3_565
O6 Dy1 O6 76.4(3) . 3_565
O1 Dy1 O6 72.7(3) . 5_666
O1 Dy1 O6 65.6(3) 2_665 5_666
O1 Dy1 O6 135.3(2) 3_565 5_666
O6 Dy1 O6 138.18(15) . 5_666
O6 Dy1 O6 138.18(15) 3_565 5_666
O1 Dy1 O6 135.3(2) . 6_566
O1 Dy1 O6 72.7(3) 2_665 6_566
O1 Dy1 O6 65.6(3) 3_565 6_566
O6 Dy1 O6 138.18(16) . 6_566
O6 Dy1 O6 88.9(4) 3_565 6_566
O6 Dy1 O6 76.4(3) 5_666 6_566
O1 Dy1 O6 72.7(3) . 2_665
O1 Dy1 O6 65.6(3) 2_665 2_665
O1 Dy1 O6 135.3(2) 3_565 2_665
O6 Dy1 O6 76.4(3) . 2_665
O6 Dy1 O6 76.4(3) 3_565 2_665
O6 Dy1 O6 88.9(4) 5_666 2_665
O6 Dy1 O6 138.18(15) 6_566 2_665
O1 Dy1 O6 65.6(3) . 4_556
O1 Dy1 O6 135.3(2) 2_665 4_556
O1 Dy1 O6 72.7(3) 3_565 4_556
O6 Dy1 O6 88.9(4) . 4_556
O6 Dy1 O6 138.18(16) 3_565 4_556
O6 Dy1 O6 76.4(3) 5_666 4_556
O6 Dy1 O6 76.4(3) 6_566 4_556
O6 Dy1 O6 138.18(16) 2_665 4_556
O1 Dy1 Ti1 103.2(3) . 5_666
O1 Dy1 Ti1 28.83(17) 2_665 5_666
O1 Dy1 Ti1 130.3(3) 3_565 5_666
O6 Dy1 Ti1 154.0(2) . 5_666
O6 Dy1 Ti1 100.8(2) 3_565 5_666
O6 Dy1 Ti1 37.4(2) 5_666 5_666
O6 Dy1 Ti1 66.6(2) 6_566 5_666
O6 Dy1 Ti1 77.9(2) 2_665 5_666
O6 Dy1 Ti1 108.3(2) 4_556 5_666
O1 Dy1 Ti1 103.2(3) . 2_665
O1 Dy1 Ti1 28.83(17) 2_665 2_665
O1 Dy1 Ti1 130.3(3) 3_565 2_665
O6 Dy1 Ti1 108.3(2) . 2_665
O6 Dy1 Ti1 66.6(2) 3_565 2_665
O6 Dy1 Ti1 77.9(2) 5_666 2_665
O6 Dy1 Ti1 100.8(2) 6_566 2_665
O6 Dy1 Ti1 37.4(2) 2_665 2_665
O6 Dy1 Ti1 154.0(2) 4_556 2_665
Ti1 Dy1 Ti1 49.36(8) 5_666 2_665
O1 Dy1 Ti1 130.3(3) . 3_565
O1 Dy1 Ti1 103.2(3) 2_665 3_565
O1 Dy1 Ti1 28.83(17) 3_565 3_565
O6 Dy1 Ti1 66.6(2) . 3_565
O6 Dy1 Ti1 37.4(2) 3_565 3_565
O6 Dy1 Ti1 154.0(2) 5_666 3_565
O6 Dy1 Ti1 77.9(2) 6_566 3_565
O6 Dy1 Ti1 108.3(2) 2_665 3_565
O6 Dy1 Ti1 100.8(2) 4_556 3_565
Ti1 Dy1 Ti1 125.958(18) 5_666 3_565
Ti1 Dy1 Ti1 103.79(4) 2_665 3_565
O21 Dy2 O21 120.0 3 .
O21 Dy2 O21 120.0 3 2
O21 Dy2 O21 120.0 . 2
O21 Dy2 O25 135.7(2) 3 4
O21 Dy2 O25 65.7(3) . 4
O21 Dy2 O25 72.3(3) 2 4
O21 Dy2 O25 72.3(3) 3 5
O21 Dy2 O25 135.7(2) . 5
O21 Dy2 O25 65.7(3) 2 5
O25 Dy2 O25 77.0(3) 4 5
O21 Dy2 O25 72.3(3) 3 2
O21 Dy2 O25 135.7(2) . 2
O21 Dy2 O25 65.7(3) 2 2
O25 Dy2 O25 137.88(15) 4 2
O25 Dy2 O25 88.1(4) 5 2
O21 Dy2 O25 135.7(2) 3 .
O21 Dy2 O25 65.7(3) . .
O21 Dy2 O25 72.3(3) 2 .
O25 Dy2 O25 88.1(4) 4 .
O25 Dy2 O25 137.88(15) 5 .
O25 Dy2 O25 77.0(3) 2 .
O21 Dy2 O25 65.7(3) 3 3
O21 Dy2 O25 72.3(3) . 3
O21 Dy2 O25 135.7(2) 2 3
O25 Dy2 O25 137.88(15) 4 3
O25 Dy2 O25 137.87(15) 5 3
O25 Dy2 O25 77.0(3) 2 3
O25 Dy2 O25 77.0(3) . 3
O21 Dy2 O25 65.7(3) 3 6
O21 Dy2 O25 72.3(3) . 6
O21 Dy2 O25 135.7(2) 2 6
O25 Dy2 O25 77.0(3) 4 6
O25 Dy2 O25 77.0(3) 5 6
O25 Dy2 O25 137.87(15) 2 6
O25 Dy2 O25 137.88(15) . 6
O25 Dy2 O25 88.1(4) 3 6
O21 Dy2 Ti2 130.5(3) 3 .
O21 Dy2 Ti2 28.91(19) . .
O21 Dy2 Ti2 103.1(3) 2 .
O25 Dy2 Ti2 77.6(2) 4 .
O25 Dy2 Ti2 154.4(2) 5 .
O25 Dy2 Ti2 108.8(2) 2 .
O25 Dy2 Ti2 37.4(2) . .
O25 Dy2 Ti2 66.6(2) 3 .
O25 Dy2 Ti2 100.5(2) 6 .
O21 Dy2 Ti2 103.1(3) 3 5
O21 Dy2 Ti2 130.5(3) . 5
O21 Dy2 Ti2 28.91(19) 2 5
O25 Dy2 Ti2 66.6(2) 4 5
O25 Dy2 Ti2 37.4(2) 5 5
O25 Dy2 Ti2 77.6(2) 2 5
O25 Dy2 Ti2 100.5(2) . 5
O25 Dy2 Ti2 154.4(2) 3 5
O25 Dy2 Ti2 108.8(2) 6 5
Ti2 Dy2 Ti2 125.940(16) . 5
O21 Dy2 Ti2 28.91(19) 3 6
O21 Dy2 Ti2 103.1(3) . 6
O21 Dy2 Ti2 130.5(3) 2 6
O25 Dy2 Ti2 108.8(2) 4 6
O25 Dy2 Ti2 66.6(2) 5 6
O25 Dy2 Ti2 100.5(2) 2 6
O25 Dy2 Ti2 154.4(2) . 6
O25 Dy2 Ti2 77.6(2) 3 6
O25 Dy2 Ti2 37.4(2) 6 6
Ti2 Dy2 Ti2 125.941(16) . 6
Ti2 Dy2 Ti2 103.84(4) 5 6
O3 Ti1 O4 94.6(5) . .
O3 Ti1 O1 104.2(5) . .
O4 Ti1 O1 160.6(5) . .
O3 Ti1 O2 98.4(5) . .
O4 Ti1 O2 96.4(5) . .
O1 Ti1 O2 76.4(4) . .
O3 Ti1 O5 90.5(5) . .
O4 Ti1 O5 94.3(5) . .
O1 Ti1 O5 90.4(4) . .
O2 Ti1 O5 165.6(4) . .
O3 Ti1 O6 169.8(4) . .
O4 Ti1 O6 82.8(4) . .
O1 Ti1 O6 79.5(5) . .
O2 Ti1 O6 91.8(5) . .
O5 Ti1 O6 79.9(4) . .
O3 Ti1 Ti1 90.7(3) . 4_556
O4 Ti1 Ti1 137.9(4) . 4_556
O1 Ti1 Ti1 38.9(3) . 4_556
O2 Ti1 Ti1 41.6(3) . 4_556
O5 Ti1 Ti1 127.4(3) . 4_556
O6 Ti1 Ti1 97.8(2) . 4_556
O3 Ti1 Dy1 136.3(4) . .
O4 Ti1 Dy1 128.0(4) . .
O1 Ti1 Dy1 35.1(4) . .
O2 Ti1 Dy1 87.3(3) . .
O5 Ti1 Dy1 78.5(3) . .
O6 Ti1 Dy1 45.2(2) . .
Ti1 Ti1 Dy1 65.32(4) 4_556 .
O23 Ti2 O24 94.8(5) . .
O23 Ti2 O21 104.3(5) . .
O24 Ti2 O21 160.6(6) . .
O23 Ti2 O22 96.9(5) . .
O24 Ti2 O22 97.2(5) . .
O21 Ti2 O22 77.0(4) . .
O23 Ti2 O26 91.5(5) . .
O24 Ti2 O26 93.3(5) . .
O21 Ti2 O26 90.0(5) . .
O22 Ti2 O26 165.9(4) . .
O23 Ti2 O25 171.2(4) . .
O24 Ti2 O25 81.5(4) . .
O21 Ti2 O25 80.1(5) . .
O22 Ti2 O25 91.5(5) . .
O26 Ti2 O25 80.7(4) . .
O23 Ti2 Ti2 90.6(3) . 4
O24 Ti2 Ti2 139.2(3) . 4
O21 Ti2 Ti2 38.7(3) . 4
O22 Ti2 Ti2 42.0(3) . 4
O26 Ti2 Ti2 127.0(3) . 4
O25 Ti2 Ti2 97.5(2) . 4
O23 Ti2 Dy2 137.6(4) . .
O24 Ti2 Dy2 126.6(3) . .
O21 Ti2 Dy2 35.8(4) . .
O22 Ti2 Dy2 87.7(3) . .
O26 Ti2 Dy2 78.4(3) . .
O25 Ti2 Dy2 45.1(2) . .
Ti2 Ti2 Dy2 65.35(3) 4 .
Ti1 O1 Ti1 102.1(6) 4_556 .
Ti1 O1 Dy1 116.1(5) 4_556 .
Ti1 O1 Dy1 116.1(5) . .
C2 O2 Ti1 130.3(4) . 4_556
C2 O2 Ti1 130.3(4) . .
Ti1 O2 Ti1 96.8(6) 4_556 .
C3' O3 Ti1 170(2) . .
C3 O3 Ti1 138.8(13) . .
C11 O4 Ti1 140.0(10) . .
C17 O5 Ti1 137.3(10) . .
C17 O6 Ti1 130.2(9) 3_565 .
C17 O6 Dy1 132.2(10) 3_565 .
Ti1 O6 Dy1 97.4(3) . .
Ti2 O21 Ti2 102.6(6) . 4
Ti2 O21 Dy2 115.2(5) . .
Ti2 O21 Dy2 115.2(5) 4 .
C22 O22 Ti2 130.2(4) . .
C22 O22 Ti2 130.2(4) . 4
Ti2 O22 Ti2 96.0(6) . 4
C23' O23 Ti2 162.4(18) . .
C23 O23 Ti2 128.9(13) . .
C31 O24 Ti2 141.9(9) . .
C37 O25 Ti2 132.0(9) 2 .
C37 O25 Dy2 130.3(9) 2 .
Ti2 O25 Dy2 97.5(3) . .
C37 O26 Ti2 137.2(11) . .
C2A C2 O2 109(2) . .
C2A C2 C2B 137(3) . .
O2 C2 C2B 112(2) . .
C2A C2 H2A 94.5 . .
O2 C2 H2A 94.5 . .
C2B C2 H2A 94.5 . .
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 . .
C3A C3 O3 108(3) . .
C3A C3 C3B 109(2) . .
O3 C3 C3B 98(2) . .
C3A C3 H3 113.4 . .
O3 C3 H3 113.4 . .
C3B C3 H3 113.4 . .
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 . .
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 . .
O3 C3' C3B' 111(4) . .
O3 C3' C3A' 107(4) . .
C3B' C3' C3A' 108(2) . .
O3 C3' H3A' 110.4 . .
C3B' C3' H3A' 110.4 . .
C3A' C3' H3A' 110.4 . .
C3' C3A' H3AD 109.5 . .
C3' C3A' H3AE 109.5 . .
H3AD C3A' H3AE 109.5 . .
C3' C3A' H3AF 109.5 . .
H3AD C3A' H3AF 109.5 . .
H3AE C3A' H3AF 109.5 . .
C3' C3B' H3BD 109.5 . .
C3' C3B' H3BE 109.5 . .
H3BD C3B' H3BE 109.5 . .
C3' C3B' H3BF 109.5 . .
H3BD C3B' H3BF 109.5 . .
H3BE C3B' H3BF 109.5 . .
O4 C11 C12 120.1(16) . .
O4 C11 C16 121.6(14) . .
C12 C11 C16 118.3(17) . .
C11 C12 C13 120.1(19) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 122.7(19) . .
C14 C13 H13A 118.6 . .
C12 C13 H13A 118.6 . .
C13 C14 C15 119(2) . .
C13 C14 H14A 120.5 . .
C15 C14 H14A 120.5 . .
C14 C15 C16 121(2) . .
C14 C15 H15A 119.4 . .
C16 C15 H15A 119.4 . .
C15 C16 C11 118.5(16) . .
C15 C16 C17 118.8(15) . 3_565
C11 C16 C17 122.6(14) . 3_565
O5 C17 O6 120.7(15) . 2_665
O5 C17 C16 116.8(13) . 2_665
O6 C17 C16 122.5(14) 2_665 2_665
C22B C22 O22 119(3) . .
C22B C22 C22A 133(4) . .
O22 C22 C22A 101(3) . .
C22B C22 H22' 98.9 . .
O22 C22 H22' 98.9 . .
C22A C22 H22' 98.9 . .
C22 C22A H22A 109.5 . .
C22 C22A H22B 109.5 . .
H22A C22A H22B 109.5 . .
C22 C22A H22C 109.5 . .
H22A C22A H22C 109.5 . .
H22B C22A H22C 109.5 . .
C22 C22B H22D 109.5 . .
C22 C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
C22 C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
C23B C23 O23 111(3) . .
C23B C23 C23A 111(2) . .
O23 C23 C23A 101(3) . .
C23B C23 H23A 111.3 . .
O23 C23 H23A 111.3 . .
C23A C23 H23A 111.3 . .
C23 C23A H23B 109.5 . .
C23 C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
C23 C23A H23D 109.5 . .
H23B C23A H23D 109.5 . .
H23C C23A H23D 109.5 . .
C23 C23B H23E 109.5 . .
C23 C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
C23 C23B H23G 109.5 . .
H23E C23B H23G 109.5 . .
H23F C23B H23G 109.5 . .
O23 C23' C23C 115(4) . .
O23 C23' C23D 113(4) . .
C23C C23' C23D 109(3) . .
O23 C23' H23H 106.6 . .
C23C C23' H23H 106.6 . .
C23D C23' H23H 106.6 . .
C23' C23C H23I 109.5 . .
C23' C23C H23J 109.5 . .
H23I C23C H23J 109.5 . .
C23' C23C H23K 109.5 . .
H23I C23C H23K 109.5 . .
H23J C23C H23K 109.5 . .
C23' C23D H23L 109.5 . .
C23' C23D H23M 109.5 . .
H23L C23D H23M 109.5 . .
C23' C23D H23N 109.5 . .
H23L C23D H23N 109.5 . .
H23M C23D H23N 109.5 . .
O24 C31 C32 120.1(14) . .
O24 C31 C36 120.8(12) . .
C32 C31 C36 119.1(15) . .
C31 C32 C33 122.3(18) . .
C31 C32 H32A 118.9 . .
C33 C32 H32A 118.9 . .
C32 C33 C34 118.1(18) . .
C32 C33 H33A 121.0 . .
C34 C33 H33A 121.0 . .
C35 C34 C33 119.3(19) . .
C35 C34 H34A 120.4 . .
C33 C34 H34A 120.4 . .
C34 C35 C36 122.1(19) . .
C34 C35 H35A 119.0 . .
C36 C35 H35A 119.0 . .
C35 C36 C31 119.2(15) . .
C35 C36 C37 118.0(15) . 2
C31 C36 C37 122.8(13) . 2
O26 C37 O25 123.5(14) . 3
O26 C37 C36 115.7(14) . 3
O25 C37 C36 120.8(13) 3 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.277(13) .
Dy1 O1 2.277(13) 2_665
Dy1 O1 2.277(13) 3_565
Dy1 O6 2.545(8) .
Dy1 O6 2.545(8) 3_565
Dy1 O6 2.545(8) 5_666
Dy1 O6 2.545(8) 6_566
Dy1 O6 2.545(9) 2_665
Dy1 O6 2.545(8) 4_556
Dy1 Ti1 3.557(2) 5_666
Dy1 Ti1 3.557(2) 2_665
Dy1 Ti1 3.557(2) 3_565
Dy2 O21 2.309(13) 3
Dy2 O21 2.309(13) .
Dy2 O21 2.309(13) 2
Dy2 O25 2.547(8) 4
Dy2 O25 2.547(8) 5
Dy2 O25 2.547(8) 2
Dy2 O25 2.547(8) .
Dy2 O25 2.547(8) 3
Dy2 O25 2.547(8) 6
Dy2 Ti2 3.566(2) .
Dy2 Ti2 3.566(2) 5
Dy2 Ti2 3.566(2) 6
Ti1 O3 1.774(11) .
Ti1 O4 1.878(11) .
Ti1 O1 1.910(8) .
Ti1 O2 1.987(9) .
Ti1 O5 2.022(10) .
Ti1 O6 2.178(10) .
Ti1 Ti1 2.971(5) 4_556
Ti2 O23 1.767(11) .
Ti2 O24 1.867(10) .
Ti2 O21 1.906(9) .
Ti2 O22 2.001(10) .
Ti2 O26 2.007(11) .
Ti2 O25 2.185(10) .
Ti2 Ti2 2.974(4) 4
O2 C2 1.49(3) .
O3 C3' 1.42(3) .
O3 C3 1.48(2) .
O4 C11 1.33(2) .
O5 C17 1.26(2) .
O6 C17 1.284(18) 3_565
O22 C22 1.45(3) .
O23 C23' 1.42(3) .
O23 C23 1.47(2) .
O24 C31 1.326(18) .
O25 C37 1.279(17) 2
O26 C37 1.240(16) .
C2 C2A 1.48(4) .
C2 C2B 1.55(5) .
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 .
C3 C3A 1.47(3) .
C3 C3B 1.50(3) .
C3 H3 1.0000 .
C3A H3AA 0.9800 .
C3A H3AB 0.9800 .
C3A H3AC 0.9800 .
C3B H3BA 0.9800 .
C3B H3BB 0.9800 .
C3B H3BC 0.9800 .
C3' C3B' 1.47(3) .
C3' C3A' 1.47(3) .
C3' H3A' 1.0000 .
C3A' H3AD 0.9800 .
C3A' H3AE 0.9800 .
C3A' H3AF 0.9800 .
C3B' H3BD 0.9800 .
C3B' H3BE 0.9800 .
C3B' H3BF 0.9800 .
C11 C12 1.38(2) .
C11 C16 1.41(2) .
C12 C13 1.38(3) .
C12 H12A 0.9500 .
C13 C14 1.32(3) .
C13 H13A 0.9500 .
C14 C15 1.37(3) .
C14 H14A 0.9500 .
C15 C16 1.41(2) .
C15 H15A 0.9500 .
C16 C17 1.48(2) 3_565
C22 C22B 1.37(5) .
C22 C22A 1.48(7) .
C22 H22' 1.0000 .
C22A H22A 0.9800 .
C22A H22B 0.9800 .
C22A H22C 0.9800 .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
C23 C23B 1.45(3) .
C23 C23A 1.49(3) .
C23 H23A 1.0000 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C23A H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C23B H23G 0.9800 .
C23' C23C 1.47(3) .
C23' C23D 1.47(3) .
C23' H23H 1.0000 .
C23C H23I 0.9800 .
C23C H23J 0.9800 .
C23C H23K 0.9800 .
C23D H23L 0.9800 .
C23D H23M 0.9800 .
C23D H23N 0.9800 .
C31 C32 1.39(2) .
C31 C36 1.42(2) .
C32 C33 1.40(3) .
C32 H32A 0.9500 .
C33 C34 1.44(3) .
C33 H33A 0.9500 .
C34 C35 1.38(3) .
C34 H34A 0.9500 .
C35 C36 1.39(2) .
C35 H35A 0.9500 .
C36 C37 1.49(2) 2
