#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:45:41 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/22/7042218.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_7042218
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 Er O30 Ti6'
_chemical_formula_sum            'C69 H87 Er O30 Ti6'
_chemical_formula_weight         1851.04
_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                   15.0340(3)
_cell_length_b                   15.0340(3)
_cell_length_c                   23.8089(6)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.3
_cell_measurement_theta_min      3.39
_cell_volume                     4660.36(18)
_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 2014/4 (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  0.0485
_diffrn_reflns_av_unetI/netI     0.0311
_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       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40624
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.495
_diffrn_reflns_theta_max         66.495
_diffrn_reflns_theta_min         3.394
_exptl_absorpt_coefficient_mu    6.329
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.413
_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    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             1882
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.818
_refine_diff_density_max         1.776
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details
;
 Flack x determined using 2498 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.334(6)
_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         5643
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0520
_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)+(0.1232P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1576
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5336
_reflns_number_total             5643
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00049a2.cif
_cod_data_source_block           er_c
_cod_depositor_comments
'Adding full bibliography for 7042216--7042227.cif.'
_cod_original_cell_volume        4660.4(2)
_cod_database_code               7042218
_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   0.413
_shelx_estimated_absorpt_t_max   0.543
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
Er1 Er 0.666667 0.333333 0.500000 0.0241(5) Uani 1 6 d S T P . .
Er2 Er 1.000000 1.000000 1.000000 0.0223(4) Uani 1 6 d S T P . .
Ti1 Ti 0.47136(19) 0.36824(19) 0.56247(9) 0.0304(5) Uani 1 1 d . . . . .
Ti2 Ti 0.81995(19) 0.76178(18) 0.93786(9) 0.0312(5) Uani 1 1 d . . . . .
O1 O 0.5078(11) 0.3126(10) 0.500000 0.030(3) Uani 1 2 d S TU P . .
O2 O 0.4934(10) 0.4670(10) 0.500000 0.036(3) Uani 1 2 d S TU P C .
O3 O 0.3365(8) 0.3018(8) 0.5643(4) 0.039(2) Uani 1 1 d D U . . .
O4 O 0.4850(8) 0.4575(8) 0.6210(4) 0.044(3) Uani 1 1 d . U . . .
O5 O 0.4719(9) 0.2626(8) 0.6139(4) 0.041(2) Uani 1 1 d . U . . .
O6 O 0.6363(7) 0.4351(7) 0.5744(4) 0.031(2) Uani 1 1 d . U . . .
O21 O 0.8465(10) 0.8506(9) 1.000000 0.026(3) Uani 1 2 d S TU P . .
O22 O 0.8491(14) 0.6922(8) 1.000000 0.037(3) Uani 1 2 d S TU P G .
O23 O 0.6835(9) 0.6800(9) 0.9387(4) 0.043(3) Uani 1 1 d D U . . .
O24 O 0.8431(10) 0.6935(6) 0.8782(4) 0.043(2) Uani 1 1 d . U . . .
O25 O 0.9839(7) 0.8720(7) 0.9258(3) 0.031(2) Uani 1 1 d . U . . .
O26 O 0.8089(9) 0.8629(9) 0.8867(4) 0.039(2) Uani 1 1 d . U . . .
C2 C 0.486(2) 0.5586(19) 0.500000 0.062(7) Uani 1 2 d S TU P . .
H2A H 0.471336 0.559060 0.540881 0.074 Uiso 0.5 1 calc R U P A -1
C2A C 0.587(3) 0.647(3) 0.500000 0.108(12) Uani 1 2 d S TU P C .
H2AA H 0.635592 0.628745 0.517273 0.163 Uiso 0.5 1 calc R U P B -1
H2AB H 0.608805 0.669447 0.461268 0.163 Uiso 0.5 1 calc R U P B -1
H2AC H 0.587242 0.702211 0.521458 0.163 Uiso 0.5 1 calc R U P B -1
C2B C 0.396(3) 0.553(3) 0.4789(16) 0.074(12) Uani 0.5 1 d . U P C -1
H2BA H 0.337568 0.483125 0.484368 0.111 Uiso 0.5 1 calc R U P C -1
H2BB H 0.382324 0.601945 0.498873 0.111 Uiso 0.5 1 calc R U P C -1
H2BC H 0.403887 0.569180 0.438683 0.111 Uiso 0.5 1 calc R U P C -1
C3 C 0.259(2) 0.263(2) 0.6052(14) 0.071(7) Uiso 0.55(2) 1 d D U P D 1
H3 H 0.293473 0.268348 0.642028 0.085 Uiso 0.55(2) 1 calc R U P D 1
C3A C 0.208(4) 0.321(3) 0.611(2) 0.092(8) Uiso 0.55(2) 1 d D U P D 1
H3AA H 0.257982 0.392434 0.619081 0.138 Uiso 0.55(2) 1 calc R U P D 1
H3AB H 0.172508 0.317283 0.575328 0.138 Uiso 0.55(2) 1 calc R U P D 1
H3AC H 0.157267 0.291984 0.641084 0.138 Uiso 0.55(2) 1 calc R U P D 1
C3B C 0.200(4) 0.158(3) 0.593(2) 0.092(8) Uiso 0.55(2) 1 d D U P D 1
H3BA H 0.143284 0.125769 0.620254 0.138 Uiso 0.55(2) 1 calc R U P D 1
H3BB H 0.171223 0.149600 0.555095 0.138 Uiso 0.55(2) 1 calc R U P D 1
H3BC H 0.242435 0.126340 0.595342 0.138 Uiso 0.55(2) 1 calc R U P D 1
C3' C 0.230(2) 0.236(3) 0.5577(17) 0.071(7) Uiso 0.45(2) 1 d D U P D 2
H3A' H 0.215038 0.250113 0.518936 0.085 Uiso 0.45(2) 1 calc R U P D 2
C3A' C 0.174(4) 0.266(4) 0.593(2) 0.092(8) Uiso 0.45(2) 1 d D U P D 2
H3AD H 0.100368 0.218723 0.587985 0.138 Uiso 0.45(2) 1 calc R U P D 2
H3AE H 0.192577 0.263243 0.632419 0.138 Uiso 0.45(2) 1 calc R U P D 2
H3AF H 0.190768 0.335735 0.583746 0.138 Uiso 0.45(2) 1 calc R U P D 2
C3B' C 0.192(5) 0.127(3) 0.558(2) 0.092(8) Uiso 0.45(2) 1 d D U P D 2
H3BD H 0.117516 0.089678 0.553078 0.138 Uiso 0.45(2) 1 calc R U P D 2
H3BE H 0.224070 0.109319 0.527162 0.138 Uiso 0.45(2) 1 calc R U P D 2
H3BF H 0.209510 0.107055 0.593829 0.138 Uiso 0.45(2) 1 calc R U P D 2
C11 C 0.5582(11) 0.5283(10) 0.6547(6) 0.038(3) Uani 1 1 d . U . . .
C12 C 0.5294(13) 0.5762(13) 0.6946(6) 0.048(4) Uani 1 1 d . U . . .
H12A H 0.459565 0.558669 0.698165 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6047(17) 0.6510(17) 0.7296(7) 0.063(5) Uani 1 1 d . U . . .
H13A H 0.585789 0.687966 0.754586 0.076 Uiso 1 1 calc R U . . .
C14 C 0.7040(17) 0.6723(19) 0.7289(8) 0.071(6) Uani 1 1 d . U . . .
H14A H 0.752780 0.720214 0.754651 0.085 Uiso 1 1 calc R U . . .
C15 C 0.7330(13) 0.6219(13) 0.6892(7) 0.052(4) Uani 1 1 d . U . . .
H15A H 0.801776 0.635183 0.688380 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6597(12) 0.5512(11) 0.6505(6) 0.037(3) Uani 1 1 d . U . . .
C17 C 0.4984(11) 0.1953(11) 0.6110(6) 0.032(3) Uani 1 1 d . U . . .
C22 C 0.860(2) 0.602(2) 1.000000 0.069(7) Uani 1 2 d S TU P . .
H22' H 0.848953 0.586896 0.958835 0.083 Uiso 0.5 1 calc R U P E -1
C22A C 0.976(5) 0.648(5) 1.000000 0.145(18) Uani 1 2 d S TU P G .
H22A H 0.992530 0.593060 1.000000 0.217 Uiso 0.5 1 calc R U P F -1
H22B H 1.004524 0.690657 0.966392 0.217 Uiso 0.5 1 calc R U P F -1
H22C H 1.004524 0.690657 1.033608 0.217 Uiso 0.5 1 calc R U P F -1
C22B C 0.767(5) 0.511(3) 1.0190(16) 0.092(14) Uani 0.5 1 d . U P G -1
H22D H 0.777745 0.452072 1.018362 0.138 Uiso 0.5 1 calc R U P G -1
H22E H 0.751488 0.522621 1.057350 0.138 Uiso 0.5 1 calc R U P G -1
H22F H 0.710250 0.498537 0.994068 0.138 Uiso 0.5 1 calc R U P G -1
C23 C 0.609(2) 0.635(2) 0.8924(12) 0.060(6) Uiso 0.531(18) 1 d D U P H 1
H23A H 0.643534 0.671225 0.856827 0.073 Uiso 0.531(18) 1 calc R U P H 1
C23A C 0.519(3) 0.646(3) 0.9014(18) 0.081(6) Uiso 0.531(18) 1 d D U P H 1
H23B H 0.540796 0.718168 0.906829 0.121 Uiso 0.531(18) 1 calc R U P H 1
H23C H 0.473855 0.619096 0.868593 0.121 Uiso 0.531(18) 1 calc R U P H 1
H23D H 0.482149 0.606459 0.934813 0.121 Uiso 0.531(18) 1 calc R U P H 1
C23B C 0.571(3) 0.525(3) 0.8847(18) 0.081(6) Uiso 0.531(18) 1 d D U P H 1
H23E H 0.628890 0.513846 0.878430 0.121 Uiso 0.531(18) 1 calc R U P H 1
H23F H 0.533264 0.487915 0.918336 0.121 Uiso 0.531(18) 1 calc R U P H 1
H23G H 0.524970 0.500552 0.852116 0.121 Uiso 0.531(18) 1 calc R U P H 1
C23' C 0.576(2) 0.632(3) 0.9375(14) 0.060(6) Uiso 0.469(18) 1 d D U P H 2
H23H H 0.550212 0.589219 0.972249 0.073 Uiso 0.469(18) 1 calc R U P H 2
C23C C 0.550(4) 0.711(3) 0.9421(19) 0.081(6) Uiso 0.469(18) 1 d D U P H 2
H23I H 0.474802 0.679620 0.941390 0.121 Uiso 0.469(18) 1 calc R U P H 2
H23J H 0.576560 0.747905 0.977455 0.121 Uiso 0.469(18) 1 calc R U P H 2
H23K H 0.579619 0.758451 0.910502 0.121 Uiso 0.469(18) 1 calc R U P H 2
C23D C 0.528(4) 0.565(3) 0.8909(18) 0.081(6) Uiso 0.469(18) 1 d D U P H 2
H23L H 0.453037 0.535239 0.893633 0.121 Uiso 0.469(18) 1 calc R U P H 2
H23M H 0.552208 0.604013 0.855816 0.121 Uiso 0.469(18) 1 calc R U P H 2
H23N H 0.544492 0.509947 0.891250 0.121 Uiso 0.469(18) 1 calc R U P H 2
C31 C 0.9178(13) 0.7038(12) 0.8442(6) 0.044(3) Uani 1 1 d . U . . .
C32 C 0.8942(16) 0.6284(16) 0.8040(8) 0.067(5) Uani 1 1 d . U . . .
H32A H 0.826682 0.571381 0.800573 0.080 Uiso 1 1 calc R U . . .
C33 C 0.9715(17) 0.6390(16) 0.7694(8) 0.069(6) Uani 1 1 d . U . . .
H33A H 0.955952 0.586567 0.742523 0.083 Uiso 1 1 calc R U . . .
C34 C 1.0738(16) 0.7235(17) 0.7711(8) 0.071(6) Uani 1 1 d . U . . .
H34A H 1.124889 0.727694 0.745951 0.085 Uiso 1 1 calc R U . . .
C35 C 1.0954(16) 0.7975(15) 0.8098(7) 0.061(5) Uani 1 1 d . U . . .
H35A H 1.162639 0.855493 0.811588 0.073 Uiso 1 1 calc R U . . .
C36 C 1.0185(12) 0.7894(11) 0.8479(6) 0.037(3) Uani 1 1 d . U . . .
C37 C 0.8269(12) 0.9538(13) 0.8900(7) 0.034(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'
Er Er -9.4367 3.9380 '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 Er1 O1 120.000(6) . 2_655
O1 Er1 O1 120.000(2) . 3_665
O1 Er1 O1 120.000(3) 2_655 3_665
O1 Er1 O6 65.4(3) . .
O1 Er1 O6 135.2(2) 2_655 .
O1 Er1 O6 73.0(3) 3_665 .
O1 Er1 O6 135.2(2) . 3_665
O1 Er1 O6 73.0(3) 2_655 3_665
O1 Er1 O6 65.4(3) 3_665 3_665
O6 Er1 O6 76.3(3) . 3_665
O1 Er1 O6 73.0(3) . 5_656
O1 Er1 O6 65.4(3) 2_655 5_656
O1 Er1 O6 135.2(2) 3_665 5_656
O6 Er1 O6 138.21(16) . 5_656
O6 Er1 O6 138.21(15) 3_665 5_656
O1 Er1 O6 135.2(2) . 6_666
O1 Er1 O6 73.0(3) 2_655 6_666
O1 Er1 O6 65.4(3) 3_665 6_666
O6 Er1 O6 138.21(16) . 6_666
O6 Er1 O6 89.0(4) 3_665 6_666
O6 Er1 O6 76.3(3) 5_656 6_666
O1 Er1 O6 73.0(3) . 2_655
O1 Er1 O6 65.4(3) 2_655 2_655
O1 Er1 O6 135.2(2) 3_665 2_655
O6 Er1 O6 76.3(3) . 2_655
O6 Er1 O6 76.3(3) 3_665 2_655
O6 Er1 O6 89.0(4) 5_656 2_655
O6 Er1 O6 138.21(15) 6_666 2_655
O1 Er1 O6 65.4(3) . 4_556
O1 Er1 O6 135.2(2) 2_655 4_556
O1 Er1 O6 73.0(3) 3_665 4_556
O6 Er1 O6 89.0(4) . 4_556
O6 Er1 O6 138.21(16) 3_665 4_556
O6 Er1 O6 76.3(3) 5_656 4_556
O6 Er1 O6 76.3(3) 6_666 4_556
O6 Er1 O6 138.21(16) 2_655 4_556
O1 Er1 Ti1 103.6(3) . 5_656
O1 Er1 Ti1 28.66(17) 2_655 5_656
O1 Er1 Ti1 130.0(3) 3_665 5_656
O6 Er1 Ti1 154.0(2) . 5_656
O6 Er1 Ti1 100.9(2) 3_665 5_656
O6 Er1 Ti1 37.4(2) 5_656 5_656
O6 Er1 Ti1 66.6(2) 6_666 5_656
O6 Er1 Ti1 78.0(2) 2_655 5_656
O6 Er1 Ti1 108.2(2) 4_556 5_656
O1 Er1 Ti1 103.6(3) . 2_655
O1 Er1 Ti1 28.66(17) 2_655 2_655
O1 Er1 Ti1 130.0(3) 3_665 2_655
O6 Er1 Ti1 108.2(2) . 2_655
O6 Er1 Ti1 66.6(2) 3_665 2_655
O6 Er1 Ti1 78.0(2) 5_656 2_655
O6 Er1 Ti1 100.9(2) 6_666 2_655
O6 Er1 Ti1 37.4(2) 2_655 2_655
O6 Er1 Ti1 154.0(2) 4_556 2_655
Ti1 Er1 Ti1 49.44(7) 5_656 2_655
O1 Er1 Ti1 130.0(3) . 3_665
O1 Er1 Ti1 103.6(3) 2_655 3_665
O1 Er1 Ti1 28.66(17) 3_665 3_665
O6 Er1 Ti1 66.6(2) . 3_665
O6 Er1 Ti1 37.4(2) 3_665 3_665
O6 Er1 Ti1 154.0(2) 5_656 3_665
O6 Er1 Ti1 78.0(2) 6_666 3_665
O6 Er1 Ti1 108.2(2) 2_655 3_665
O6 Er1 Ti1 100.9(2) 4_556 3_665
Ti1 Er1 Ti1 125.976(17) 5_656 3_665
Ti1 Er1 Ti1 103.75(4) 2_655 3_665
O21 Er2 O21 120.000(6) . 2_765
O21 Er2 O21 120.000(6) . 3_675
O21 Er2 O21 120.000(5) 2_765 3_675
O21 Er2 O25 65.5(3) . 4_557
O21 Er2 O25 72.6(3) 2_765 4_557
O21 Er2 O25 135.5(2) 3_675 4_557
O21 Er2 O25 135.5(2) . 5_767
O21 Er2 O25 65.5(3) 2_765 5_767
O21 Er2 O25 72.6(3) 3_675 5_767
O25 Er2 O25 76.7(3) 4_557 5_767
O21 Er2 O25 135.5(2) . 2_765
O21 Er2 O25 65.5(3) 2_765 2_765
O21 Er2 O25 72.6(3) 3_675 2_765
O25 Er2 O25 138.01(15) 4_557 2_765
O25 Er2 O25 88.5(4) 5_767 2_765
O21 Er2 O25 65.5(3) . .
O21 Er2 O25 72.6(3) 2_765 .
O21 Er2 O25 135.5(2) 3_675 .
O25 Er2 O25 88.5(4) 4_557 .
O25 Er2 O25 138.01(15) 5_767 .
O25 Er2 O25 76.7(3) 2_765 .
O21 Er2 O25 72.6(3) . 3_675
O21 Er2 O25 135.5(2) 2_765 3_675
O21 Er2 O25 65.5(3) 3_675 3_675
O25 Er2 O25 138.01(15) 4_557 3_675
O25 Er2 O25 138.01(15) 5_767 3_675
O25 Er2 O25 76.7(3) 2_765 3_675
O25 Er2 O25 76.7(3) . 3_675
O21 Er2 O25 72.6(3) . 6_677
O21 Er2 O25 135.5(2) 2_765 6_677
O21 Er2 O25 65.5(3) 3_675 6_677
O25 Er2 O25 76.7(3) 4_557 6_677
O25 Er2 O25 76.7(3) 5_767 6_677
O25 Er2 O25 138.01(15) 2_765 6_677
O25 Er2 O25 138.01(15) . 6_677
O25 Er2 O25 88.5(4) 3_675 6_677
O21 Er2 Ti2 129.9(3) . 5_767
O21 Er2 Ti2 28.50(18) 2_765 5_767
O21 Er2 Ti2 103.7(3) 3_675 5_767
O25 Er2 Ti2 66.3(2) 4_557 5_767
O25 Er2 Ti2 37.8(2) 5_767 5_767
O25 Er2 Ti2 77.9(2) 2_765 5_767
O25 Er2 Ti2 100.3(2) . 5_767
O25 Er2 Ti2 154.4(2) 3_675 5_767
O25 Er2 Ti2 108.8(2) 6_677 5_767
O21 Er2 Ti2 103.7(3) . 6_677
O21 Er2 Ti2 129.9(3) 2_765 6_677
O21 Er2 Ti2 28.50(17) 3_675 6_677
O25 Er2 Ti2 108.8(2) 4_557 6_677
O25 Er2 Ti2 66.3(2) 5_767 6_677
O25 Er2 Ti2 100.3(2) 2_765 6_677
O25 Er2 Ti2 154.4(2) . 6_677
O25 Er2 Ti2 77.9(2) 3_675 6_677
O25 Er2 Ti2 37.8(2) 6_677 6_677
Ti2 Er2 Ti2 103.91(4) 5_767 6_677
O21 Er2 Ti2 28.50(17) . 4_557
O21 Er2 Ti2 103.7(3) 2_765 4_557
O21 Er2 Ti2 129.9(3) 3_675 4_557
O25 Er2 Ti2 37.8(2) 4_557 4_557
O25 Er2 Ti2 108.8(2) 5_767 4_557
O25 Er2 Ti2 154.4(2) 2_765 4_557
O25 Er2 Ti2 77.9(2) . 4_557
O25 Er2 Ti2 100.3(2) 3_675 4_557
O25 Er2 Ti2 66.3(2) 6_677 4_557
Ti2 Er2 Ti2 103.91(4) 5_767 4_557
Ti2 Er2 Ti2 103.91(4) 6_677 4_557
O3 Ti1 O4 94.1(5) . .
O3 Ti1 O1 105.8(5) . .
O4 Ti1 O1 159.6(5) . .
O3 Ti1 O2 99.0(5) . .
O4 Ti1 O2 95.9(5) . .
O1 Ti1 O2 76.7(4) . .
O3 Ti1 O5 89.7(5) . .
O4 Ti1 O5 94.0(5) . .
O1 Ti1 O5 90.7(4) . .
O2 Ti1 O5 166.3(5) . .
O3 Ti1 O6 169.4(4) . .
O4 Ti1 O6 83.2(4) . .
O1 Ti1 O6 78.1(5) . .
O2 Ti1 O6 91.5(4) . .
O5 Ti1 O6 80.3(4) . .
O3 Ti1 Ti1 91.4(3) . 4_556
O4 Ti1 Ti1 138.1(3) . 4_556
O1 Ti1 Ti1 39.1(3) . 4_556
O2 Ti1 Ti1 42.2(3) . 4_556
O5 Ti1 Ti1 127.6(3) . 4_556
O6 Ti1 Ti1 97.5(2) . 4_556
O3 Ti1 Er1 136.9(4) . .
O4 Ti1 Er1 127.9(3) . .
O1 Ti1 Er1 34.2(4) . .
O2 Ti1 Er1 87.5(3) . .
O5 Ti1 Er1 79.0(3) . .
O6 Ti1 Er1 44.7(2) . .
Ti1 Ti1 Er1 65.28(4) 4_556 .
O23 Ti2 O24 95.4(5) . .
O23 Ti2 O21 103.9(5) . .
O24 Ti2 O21 160.1(6) . .
O23 Ti2 O22 96.3(6) . .
O24 Ti2 O22 97.2(4) . .
O21 Ti2 O22 76.4(4) . .
O23 Ti2 O26 91.5(5) . .
O24 Ti2 O26 93.6(4) . .
O21 Ti2 O26 90.4(5) . .
O22 Ti2 O26 166.0(4) . .
O23 Ti2 O25 171.6(4) . .
O24 Ti2 O25 82.5(4) . .
O21 Ti2 O25 79.0(5) . .
O22 Ti2 O25 92.0(6) . .
O26 Ti2 O25 80.6(4) . .
O23 Ti2 Ti2 89.4(3) . 4_557
O24 Ti2 Ti2 138.9(3) . 4_557
O21 Ti2 Ti2 38.8(3) . 4_557
O22 Ti2 Ti2 41.8(3) . 4_557
O26 Ti2 Ti2 127.1(3) . 4_557
O25 Ti2 Ti2 97.5(2) . 4_557
O23 Ti2 Er2 136.2(4) . .
O24 Ti2 Er2 127.4(4) . .
O21 Ti2 Er2 35.0(4) . .
O22 Ti2 Er2 87.9(3) . .
O26 Ti2 Er2 78.5(3) . .
O25 Ti2 Er2 45.0(2) . .
Ti2 Ti2 Er2 65.42(4) 4_557 .
Ti1 O1 Ti1 101.8(6) 4_556 .
Ti1 O1 Er1 117.1(5) 4_556 .
Ti1 O1 Er1 117.1(5) . .
C2 O2 Ti1 130.3(4) . 4_556
C2 O2 Ti1 130.3(4) . .
Ti1 O2 Ti1 95.5(6) 4_556 .
C3 O3 Ti1 137.4(16) . .
C3' O3 Ti1 168.5(18) . .
C11 O4 Ti1 139.6(9) . .
C17 O5 Ti1 136.7(11) . .
C17 O6 Ti1 130.0(8) 3_665 .
C17 O6 Er1 131.9(8) 3_665 .
Ti1 O6 Er1 97.9(3) . .
Ti2 O21 Ti2 102.5(6) 4_557 .
Ti2 O21 Er2 116.5(5) 4_557 .
Ti2 O21 Er2 116.5(5) . .
C22 O22 Ti2 130.8(3) . 4_557
C22 O22 Ti2 130.8(3) . .
Ti2 O22 Ti2 96.5(6) 4_557 .
C23' O23 Ti2 169.8(17) . .
C23 O23 Ti2 130.9(13) . .
C31 O24 Ti2 140.5(9) . .
C37 O25 Ti2 130.2(10) 2_765 .
C37 O25 Er2 132.3(10) 2_765 .
Ti2 O25 Er2 97.3(3) . .
C37 O26 Ti2 136.8(12) . .
C2B C2 C2A 127(3) . .
C2B C2 O2 118(2) . .
C2A C2 O2 110(3) . .
C2B C2 H2A 97.6 . .
C2A C2 H2A 97.6 . .
O2 C2 H2A 97.6 . .
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 . .
C3B C3 O3 105(3) . .
C3B C3 C3A 118(3) . .
O3 C3 C3A 113(3) . .
C3B C3 H3 106.7 . .
O3 C3 H3 106.7 . .
C3A C3 H3 106.7 . .
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' C3A' 111(3) . .
O3 C3' C3B' 118(4) . .
C3A' C3' C3B' 114(3) . .
O3 C3' H3A' 104.4 . .
C3A' C3' H3A' 104.4 . .
C3B' C3' H3A' 104.4 . .
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 118.3(13) . .
O4 C11 C16 121.0(12) . .
C12 C11 C16 120.7(14) . .
C11 C12 C13 119.1(16) . .
C11 C12 H12A 120.4 . .
C13 C12 H12A 120.4 . .
C14 C13 C12 122.2(17) . .
C14 C13 H13A 118.9 . .
C12 C13 H13A 118.9 . .
C13 C14 C15 118.6(19) . .
C13 C14 H14A 120.7 . .
C15 C14 H14A 120.7 . .
C14 C15 C16 120.3(17) . .
C14 C15 H15A 119.8 . .
C16 C15 H15A 119.8 . .
C11 C16 C15 118.8(14) . .
C11 C16 C17 124.7(13) . 3_665
C15 C16 C17 116.4(14) . 3_665
O5 C17 O6 121.7(14) . 2_655
O5 C17 C16 116.9(13) . 2_655
O6 C17 C16 121.4(12) 2_655 2_655
O22 C22 C22B 112(3) . .
O22 C22 C22A 102(3) . .
C22B C22 C22A 141(4) . .
O22 C22 H22' 97.2 . .
C22B C22 H22' 97.2 . .
C22A C22 H22' 97.2 . .
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 C23A 106(2) . .
C23B C23 O23 113(3) . .
C23A C23 O23 112(3) . .
C23B C23 H23A 108.5 . .
C23A C23 H23A 108.5 . .
O23 C23 H23A 108.5 . .
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 107(3) . .
O23 C23' C23D 115(3) . .
C23C C23' C23D 113(3) . .
O23 C23' H23H 106.9 . .
C23C C23' H23H 106.9 . .
C23D C23' H23H 106.9 . .
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 118.0(15) . .
O24 C31 C36 121.7(13) . .
C32 C31 C36 120.3(16) . .
C33 C32 C31 117.7(18) . .
C33 C32 H32A 121.1 . .
C31 C32 H32A 121.1 . .
C32 C33 C34 124.3(17) . .
C32 C33 H33A 117.8 . .
C34 C33 H33A 117.8 . .
C35 C34 C33 117.4(19) . .
C35 C34 H34A 121.3 . .
C33 C34 H34A 121.3 . .
C34 C35 C36 120.8(19) . .
C34 C35 H35A 119.6 . .
C36 C35 H35A 119.6 . .
C31 C36 C35 119.4(14) . .
C31 C36 C37 121.8(13) . 2_765
C35 C36 C37 118.9(15) . 2_765
O26 C37 O25 122.0(15) . 3_675
O26 C37 C36 114.6(15) . 3_675
O25 C37 C36 123.4(14) 3_675 3_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.248(14) .
Er1 O1 2.248(14) 2_655
Er1 O1 2.248(14) 3_665
Er1 O6 2.527(8) .
Er1 O6 2.527(8) 3_665
Er1 O6 2.527(8) 5_656
Er1 O6 2.527(8) 6_666
Er1 O6 2.527(8) 2_655
Er1 O6 2.527(8) 4_556
Er1 Ti1 3.557(2) 5_656
Er1 Ti1 3.557(2) 2_655
Er1 Ti1 3.557(2) 3_665
Er2 O21 2.278(13) .
Er2 O21 2.278(13) 2_765
Er2 O21 2.278(13) 3_675
Er2 O25 2.534(9) 4_557
Er2 O25 2.534(9) 5_767
Er2 O25 2.534(9) 2_765
Er2 O25 2.534(9) .
Er2 O25 2.534(9) 3_675
Er2 O25 2.534(9) 6_677
Er2 Ti2 3.556(2) 5_767
Er2 Ti2 3.556(2) 6_677
Er2 Ti2 3.556(2) 4_557
Ti1 O3 1.756(11) .
Ti1 O4 1.874(10) .
Ti1 O1 1.916(9) .
Ti1 O2 2.009(9) .
Ti1 O5 2.009(10) .
Ti1 O6 2.179(9) .
Ti1 Ti1 2.975(4) 4_556
Ti2 O23 1.789(12) .
Ti2 O24 1.884(10) .
Ti2 O21 1.897(8) .
Ti2 O22 1.983(10) .
Ti2 O26 2.018(12) .
Ti2 O25 2.195(10) .
Ti2 Ti2 2.959(4) 4_557
O2 C2 1.43(3) .
O3 C3 1.40(3) .
O3 C3' 1.41(3) .
O4 C11 1.347(17) .
O5 C17 1.260(17) .
O6 C17 1.297(18) 3_665
O22 C22 1.45(3) .
O23 C23' 1.40(3) .
O23 C23 1.47(2) .
O24 C31 1.33(2) .
O25 C37 1.260(18) 2_765
O26 C37 1.257(17) .
C2 C2B 1.42(4) .
C2 C2A 1.43(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 C3B 1.40(3) .
C3 C3A 1.43(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' C3A' 1.41(3) .
C3' C3B' 1.44(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 1.386(19) .
C11 C16 1.39(2) .
C12 C13 1.40(3) .
C12 H12A 0.9500 .
C13 C14 1.36(3) .
C13 H13A 0.9500 .
C14 C15 1.41(3) .
C14 H14A 0.9500 .
C15 C16 1.42(2) .
C15 H15A 0.9500 .
C16 C17 1.47(2) 3_665
C22 C22B 1.45(5) .
C22 C22A 1.52(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 1.46(3) .
C23 C23A 1.46(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 1.43(3) .
C23' C23D 1.43(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 1.37(3) .
C32 H32A 0.9500 .
C33 C34 1.42(3) .
C33 H33A 0.9500 .
C34 C35 1.35(3) .
C34 H34A 0.9500 .
C35 C36 1.43(2) .
C35 H35A 0.9500 .
C36 C37 1.50(2) 2_765
