# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1547946'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
#CCDC 1547947
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Weihui Fang'
_cambridge_user_crsid            wf250
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             NL444
_cambridge_data_id               DW_B2_0234
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT220_3                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.3 Ratio 
RESPONSE: It may be possible to model some of the coordinated isopropyl
molecules with split-atom sites. It was considered that this would add little
to the model, so it was not implemented. The resulting range of Ueq values
gives rise to this alert.
;
_vrf_PLAT234_3                   
;
PROBLEM: Large Hirshfeld Difference C47      --C49      .       0.26 Ang.  
RESPONSE: Atoms C47 and C49 belong to a coordinated isopropyl molecule. It may
be possible to model this molecule (and possibly some of the other coordinated
molecules) with split-atom sites. It was considered that this would add little
to the model, so it was not implemented.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H63 Cl2 Gd O15 Ti2'
_chemical_formula_sum            'C49 H63 Cl2 Gd O15 Ti2'
_chemical_formula_weight         1215.94

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'
Cl Cl 0.3639 0.7018 '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'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5072(3)
_cell_length_b                   15.5889(3)
_cell_length_c                   22.8805(5)
_cell_angle_alpha                85.180(2)
_cell_angle_beta                 79.737(2)
_cell_angle_gamma                86.402(2)
_cell_volume                     5416.95(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8602
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      66.65

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             2476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    11.688
_shelx_estimated_absorpt_T_min   0.144
_shelx_estimated_absorpt_T_max   0.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4349
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41743
_diffrn_reflns_av_unetI/netI     0.1357
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_max         66.867
_diffrn_reflns_theta_full        66.867
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             18961
_reflns_number_gt                11275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
Geometrical restraints were applied to all of the coordinated isopropyl
molecules. ISOR restraints were also applied to all O and C atoms. It
may be possible to model some of the isopropyl molecules with split-atom
sites. It was considered that this would add little to the model, so it
was not implemented. The H atoms on the neutral isopropanol molecules
(clear from their Ti---O distances) were placed along the O...Cl vectors
to form hydrogen bonds.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+0.9368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18961
_refine_ls_number_parameters     1271
_refine_ls_number_restraints     824
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1760
_refine_ls_wR_factor_gt          0.1490
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.119

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
Gd1 Gd 0.47624(3) 0.75523(3) 0.20339(2) 0.02578(14) Uani 1 1 d . . . . .
Gd2 Gd 0.95665(4) 0.27369(3) 0.24213(2) 0.03965(17) Uani 1 1 d . . . . .
Ti1 Ti 0.42683(11) 0.54649(9) 0.17609(6) 0.0297(4) Uani 1 1 d . . . . .
Ti2 Ti 0.59118(10) 0.83716(9) 0.31059(6) 0.0282(4) Uani 1 1 d . . . . .
Ti3 Ti 0.84405(11) 0.30123(10) 0.39022(7) 0.0353(4) Uani 1 1 d . . . . .
Ti4 Ti 1.04557(12) 0.08027(11) 0.16899(8) 0.0424(4) Uani 1 1 d . . . . .
Cl1 Cl 0.31554(16) 0.77314(15) 0.26743(12) 0.0480(6) Uani 1 1 d . . . . .
Cl2 Cl 0.63256(15) 0.73965(14) 0.13193(9) 0.0394(5) Uani 1 1 d . . . . .
Cl3 Cl 0.81427(18) 0.26300(19) 0.19510(13) 0.0640(8) Uani 1 1 d . . . . .
Cl4 Cl 1.10480(19) 0.2972(2) 0.28192(14) 0.0728(9) Uani 1 1 d . . . . .
O1 O 0.5425(4) 0.7266(3) 0.2899(2) 0.0298(13) Uani 1 1 d . U . . .
O2 O 0.4725(4) 0.6099(3) 0.2403(2) 0.0280(13) Uani 1 1 d . U . . .
O3 O 0.4161(4) 0.4506(3) 0.2451(2) 0.0365(15) Uani 1 1 d . U . . .
O4 O 0.4996(5) 0.3832(4) 0.4625(3) 0.0496(18) Uani 1 1 d . U . . .
O5 O 0.6289(4) 0.9535(3) 0.2890(3) 0.0392(16) Uani 1 1 d . U . . .
O6 O 0.5314(4) 0.8756(3) 0.2350(2) 0.0278(13) Uani 1 1 d . U . . .
O7 O 0.4434(4) 0.8763(3) 0.1414(2) 0.0301(14) Uani 1 1 d . U . . .
O8 O 0.5593(5) 1.1892(4) 0.0609(3) 0.059(2) Uani 1 1 d . U . . .
O9 O 0.5312(4) 0.5089(4) 0.1440(3) 0.0375(15) Uani 1 1 d D U . . .
O10 O 0.3016(4) 0.5858(4) 0.2306(3) 0.0424(16) Uani 1 1 d D U . . .
H1 H 0.305507 0.636526 0.240527 0.064 Uiso 1 1 d R U . . .
O11 O 0.3624(4) 0.4919(3) 0.1348(2) 0.0352(14) Uani 1 1 d D U . . .
O12 O 0.4260(4) 0.6648(3) 0.1420(2) 0.0287(13) Uani 1 1 d D U . . .
O13 O 0.4994(4) 0.8581(4) 0.3659(3) 0.0399(15) Uani 1 1 d D U . . .
O14 O 0.6690(4) 0.8048(4) 0.3581(2) 0.0393(15) Uani 1 1 d D U . . .
O15 O 0.6970(4) 0.7995(4) 0.2399(3) 0.0449(17) Uani 1 1 d D U . . .
H2 H 0.679128 0.782743 0.209870 0.067 Uiso 1 1 d R U . . .
O16 O 0.9681(4) 0.1200(4) 0.2456(3) 0.0374(15) Uani 1 1 d . U . . .
O17 O 0.9120(4) 0.2051(4) 0.3389(3) 0.0409(16) Uani 1 1 d . U . . .
O18 O 0.8534(5) 0.2029(4) 0.4566(3) 0.0466(17) Uani 1 1 d . U . . .
O19 O 0.9139(5) -0.1407(4) 0.4753(4) 0.069(2) Uani 1 1 d . U . . .
O20 O 1.1003(4) 0.1023(4) 0.0878(3) 0.0475(17) Uani 1 1 d . U . . .
O21 O 1.0366(4) 0.2173(4) 0.1559(3) 0.0403(16) Uani 1 1 d . U . . .
O22 O 0.9960(4) 0.3891(4) 0.1704(3) 0.0453(17) Uani 1 1 d . U . . .
O23 O 1.1631(5) 0.4641(5) -0.0547(3) 0.067(2) Uani 1 1 d . U . . .
O24 O 0.9766(5) 0.3167(5) 0.4058(3) 0.061(2) Uani 1 1 d D U . . .
H3 H 1.010870 0.311527 0.372707 0.092 Uiso 1 1 d R U . . .
O25 O 0.7406(4) 0.2696(4) 0.3818(3) 0.0439(16) Uani 1 1 d D U . . .
O26 O 0.8072(4) 0.3804(4) 0.4423(3) 0.0395(15) Uani 1 1 d D U . . .
O27 O 0.8805(4) 0.3652(3) 0.3139(3) 0.0364(15) Uani 1 1 d D U . . .
O28 O 0.9191(5) 0.0943(5) 0.1396(3) 0.069(2) Uani 1 1 d D U . . .
H4 H 0.891474 0.138586 0.154233 0.103 Uiso 1 1 d R U . . .
O29 O 1.1418(4) 0.0789(4) 0.2015(3) 0.0468(17) Uani 1 1 d D U . . .
O30 O 1.0404(5) -0.0334(4) 0.1677(3) 0.057(2) Uani 1 1 d D U . . .
C1 C 0.5295(5) 0.6502(5) 0.3213(4) 0.0233(18) Uani 1 1 d . U . . .
C2 C 0.4904(5) 0.5864(5) 0.2943(3) 0.0214(17) Uani 1 1 d . U . . .
C3 C 0.4726(5) 0.5062(5) 0.3238(3) 0.0233(18) Uani 1 1 d . U . . .
C4 C 0.4310(6) 0.4430(5) 0.2970(4) 0.0283(19) Uani 1 1 d . U . . .
C5 C 0.4021(6) 0.3625(6) 0.3337(4) 0.038(2) Uani 1 1 d . U . . .
C6 C 0.3533(7) 0.3066(6) 0.3097(5) 0.052(3) Uani 1 1 d . U . . .
H6 H 0.339076 0.319307 0.271120 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3259(8) 0.2314(7) 0.3438(5) 0.069(3) Uani 1 1 d . U . . .
H7 H 0.291264 0.193129 0.328820 0.083 Uiso 1 1 calc R U . . .
C8 C 0.3488(8) 0.2131(7) 0.3981(5) 0.064(3) Uani 1 1 d . U . . .
H8 H 0.329895 0.161483 0.420521 0.077 Uiso 1 1 calc R U . . .
C9 C 0.3987(7) 0.2670(6) 0.4218(5) 0.049(3) Uani 1 1 d . U . . .
H9 H 0.415528 0.252111 0.459458 0.059 Uiso 1 1 calc R U . . .
C10 C 0.4238(6) 0.3439(5) 0.3893(4) 0.035(2) Uani 1 1 d . U . . .
C11 C 0.4757(6) 0.4042(6) 0.4146(4) 0.034(2) Uani 1 1 d . U . . .
C12 C 0.4948(6) 0.4873(5) 0.3816(4) 0.0282(19) Uani 1 1 d . U . . .
C13 C 0.5322(6) 0.5490(5) 0.4068(4) 0.035(2) Uani 1 1 d . U . . .
H13 H 0.546404 0.536837 0.445494 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5499(6) 0.6294(5) 0.3769(4) 0.031(2) Uani 1 1 d . U . . .
H14 H 0.576662 0.670547 0.395317 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6070(6) 0.9954(5) 0.2405(4) 0.033(2) Uani 1 1 d . U . . .
C16 C 0.5527(5) 0.9532(5) 0.2096(3) 0.0253(18) Uani 1 1 d . U . . .
C17 C 0.5250(6) 0.9927(5) 0.1584(3) 0.0275(19) Uani 1 1 d . U . . .
C18 C 0.4673(6) 0.9515(5) 0.1276(3) 0.0264(19) Uani 1 1 d . U . . .
C19 C 0.4300(6) 1.0004(5) 0.0791(4) 0.029(2) Uani 1 1 d . U . . .
C20 C 0.3691(6) 0.9655(6) 0.0534(4) 0.037(2) Uani 1 1 d . U . . .
H20 H 0.351250 0.908927 0.066746 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3321(6) 1.0106(6) 0.0078(4) 0.043(2) Uani 1 1 d . U . . .
H21 H 0.287708 0.986272 -0.008442 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3617(6) 1.0919(6) -0.0135(4) 0.041(2) Uani 1 1 d . U . . .
H22 H 0.339420 1.122450 -0.045814 0.049 Uiso 1 1 calc R U . . .
C23 C 0.4231(6) 1.1277(6) 0.0123(4) 0.039(2) Uani 1 1 d . U . . .
H23 H 0.441222 1.184028 -0.001565 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4594(6) 1.0833(5) 0.0582(4) 0.034(2) Uani 1 1 d . U . . .
C25 C 0.5268(6) 1.1218(5) 0.0844(4) 0.033(2) Uani 1 1 d . U . . .
C26 C 0.5546(6) 1.0763(5) 0.1377(4) 0.034(2) Uani 1 1 d . U . . .
C27 C 0.6073(7) 1.1155(6) 0.1680(4) 0.043(2) Uani 1 1 d . U . . .
H27 H 0.626042 1.171429 0.153565 0.051 Uiso 1 1 calc R U . . .
C28 C 0.6352(6) 1.0770(5) 0.2199(4) 0.039(2) Uani 1 1 d . U . . .
H28 H 0.672074 1.105855 0.240096 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6230(5) 0.4901(6) 0.1286(4) 0.052(3) Uani 1 1 d D U . . .
H29 H 0.646488 0.537796 0.099281 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6680(8) 0.4926(8) 0.1804(4) 0.076(4) Uani 1 1 d D U . . .
H30A H 0.731520 0.492865 0.166674 0.114 Uiso 1 1 calc R U . . .
H30B H 0.654000 0.441765 0.207960 0.114 Uiso 1 1 calc R U . . .
H30C H 0.648057 0.544872 0.200954 0.114 Uiso 1 1 calc R U . . .
C31 C 0.6395(8) 0.4100(8) 0.0966(6) 0.098(5) Uani 1 1 d D U . . .
H31A H 0.702892 0.397709 0.086048 0.148 Uiso 1 1 calc R U . . .
H31B H 0.613704 0.417584 0.060318 0.148 Uiso 1 1 calc R U . . .
H31C H 0.612840 0.361813 0.122403 0.148 Uiso 1 1 calc R U . . .
C32 C 0.2262(5) 0.5361(7) 0.2532(4) 0.051(3) Uani 1 1 d D U . . .
H32 H 0.244441 0.474150 0.248053 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1571(7) 0.5600(9) 0.2163(5) 0.089(4) Uani 1 1 d D U . . .
H33A H 0.114180 0.515050 0.222719 0.133 Uiso 1 1 calc R U . . .
H33B H 0.184114 0.565520 0.174143 0.133 Uiso 1 1 calc R U . . .
H33C H 0.127482 0.614966 0.227772 0.133 Uiso 1 1 calc R U . . .
C34 C 0.1981(8) 0.5451(9) 0.3184(4) 0.084(4) Uani 1 1 d D U . . .
H34A H 0.153111 0.503954 0.334568 0.126 Uiso 1 1 calc R U . . .
H34B H 0.173946 0.603904 0.324754 0.126 Uiso 1 1 calc R U . . .
H34C H 0.248742 0.533528 0.338550 0.126 Uiso 1 1 calc R U . . .
C35 C 0.3775(6) 0.4259(5) 0.0948(4) 0.049(3) Uani 1 1 d D U . . .
H35 H 0.432674 0.437810 0.065997 0.059 Uiso 1 1 calc R U . . .
C36 C 0.3913(9) 0.3413(6) 0.1282(5) 0.085(4) Uani 1 1 d D U . . .
H36A H 0.407019 0.296504 0.100035 0.127 Uiso 1 1 calc R U . . .
H36B H 0.337107 0.326951 0.155569 0.127 Uiso 1 1 calc R U . . .
H36C H 0.438690 0.344870 0.150889 0.127 Uiso 1 1 calc R U . . .
C37 C 0.3043(8) 0.4293(8) 0.0606(6) 0.094(5) Uani 1 1 d D U . . .
H37A H 0.313157 0.382231 0.033947 0.140 Uiso 1 1 calc R U . . .
H37B H 0.302920 0.484630 0.036979 0.140 Uiso 1 1 calc R U . . .
H37C H 0.248637 0.423195 0.088217 0.140 Uiso 1 1 calc R U . . .
C38 C 0.4141(5) 0.6954(5) 0.0827(3) 0.031(2) Uani 1 1 d D U . . .
H38 H 0.431432 0.756659 0.076292 0.037 Uiso 1 1 calc R U . . .
C39 C 0.3200(5) 0.6953(6) 0.0760(4) 0.049(3) Uani 1 1 d D U . . .
H39A H 0.310932 0.731239 0.040146 0.073 Uiso 1 1 calc R U . . .
H39B H 0.282823 0.718277 0.110969 0.073 Uiso 1 1 calc R U . . .
H39C H 0.304572 0.636140 0.072413 0.073 Uiso 1 1 calc R U . . .
C40 C 0.4753(5) 0.6453(5) 0.0380(4) 0.044(2) Uani 1 1 d D U . . .
H40A H 0.476037 0.673759 -0.001977 0.065 Uiso 1 1 calc R U . . .
H40B H 0.455343 0.586719 0.039122 0.065 Uiso 1 1 calc R U . . .
H40C H 0.534607 0.642839 0.047544 0.065 Uiso 1 1 calc R U . . .
C41 C 0.4153(6) 0.8881(7) 0.3932(4) 0.058(3) Uani 1 1 d D U . . .
H41 H 0.371084 0.850202 0.383271 0.070 Uiso 1 1 calc R U . . .
C42 C 0.3986(10) 0.9763(8) 0.3672(7) 0.129(7) Uani 1 1 d D U . . .
H42A H 0.341266 0.999220 0.386565 0.194 Uiso 1 1 calc R U . . .
H42B H 0.399047 0.974898 0.324443 0.194 Uiso 1 1 calc R U . . .
H42C H 0.444451 1.013360 0.373470 0.194 Uiso 1 1 calc R U . . .
C43 C 0.4121(10) 0.8787(11) 0.4585(4) 0.135(7) Uani 1 1 d D U . . .
H43A H 0.351755 0.890041 0.478729 0.202 Uiso 1 1 calc R U . . .
H43B H 0.450406 0.919966 0.469641 0.202 Uiso 1 1 calc R U . . .
H43C H 0.432082 0.819969 0.470304 0.202 Uiso 1 1 calc R U . . .
C44 C 0.6803(7) 0.8101(5) 0.4177(4) 0.053(3) Uani 1 1 d D U . . .
H44 H 0.625601 0.789684 0.443872 0.063 Uiso 1 1 calc R U . . .
C45 C 0.7534(7) 0.7495(6) 0.4304(5) 0.072(4) Uani 1 1 d D U . . .
H45A H 0.758388 0.749598 0.472534 0.108 Uiso 1 1 calc R U . . .
H45B H 0.808357 0.767503 0.405523 0.108 Uiso 1 1 calc R U . . .
H45C H 0.741761 0.691234 0.421703 0.108 Uiso 1 1 calc R U . . .
C46 C 0.6884(7) 0.9010(5) 0.4296(5) 0.068(3) Uani 1 1 d D U . . .
H46A H 0.695098 0.903729 0.471199 0.103 Uiso 1 1 calc R U . . .
H46B H 0.635560 0.935072 0.422326 0.103 Uiso 1 1 calc R U . . .
H46C H 0.739847 0.924216 0.403243 0.103 Uiso 1 1 calc R U . . .
C47 C 0.7889(6) 0.8097(8) 0.2377(6) 0.090(4) Uani 1 1 d D U . . .
H47 H 0.795743 0.841635 0.272550 0.108 Uiso 1 1 calc R U . . .
C48 C 0.8313(10) 0.7240(8) 0.2440(8) 0.142(7) Uani 1 1 d D U . . .
H48A H 0.890198 0.729077 0.252813 0.213 Uiso 1 1 calc R U . . .
H48B H 0.835575 0.695840 0.206761 0.213 Uiso 1 1 calc R U . . .
H48C H 0.796478 0.689567 0.276519 0.213 Uiso 1 1 calc R U . . .
C49 C 0.8208(11) 0.8641(10) 0.1824(7) 0.161(8) Uani 1 1 d D U . . .
H49A H 0.883214 0.873753 0.180138 0.242 Uiso 1 1 calc R U . . .
H49B H 0.787454 0.919639 0.182988 0.242 Uiso 1 1 calc R U . . .
H49C H 0.812873 0.834784 0.147613 0.242 Uiso 1 1 calc R U . . .
C50 C 0.9508(6) 0.0737(6) 0.2987(4) 0.038(2) Uani 1 1 d . U . . .
C51 C 0.9199(6) 0.1222(6) 0.3488(4) 0.035(2) Uani 1 1 d . U . . .
C52 C 0.9039(5) 0.0780(5) 0.4058(4) 0.031(2) Uani 1 1 d . U . . .
C53 C 0.8735(6) 0.1244(6) 0.4580(4) 0.037(2) Uani 1 1 d . U . . .
C54 C 0.8654(6) 0.0784(6) 0.5179(4) 0.037(2) Uani 1 1 d . U . . .
C55 C 0.8435(6) 0.1227(7) 0.5685(4) 0.047(3) Uani 1 1 d . U . . .
H55 H 0.832198 0.183359 0.564947 0.056 Uiso 1 1 calc R U . . .
C56 C 0.8379(8) 0.0801(7) 0.6240(5) 0.061(3) Uani 1 1 d . U . . .
H56 H 0.822651 0.111490 0.658477 0.073 Uiso 1 1 calc R U . . .
C57 C 0.8543(7) -0.0091(7) 0.6301(5) 0.057(3) Uani 1 1 d . U . . .
H57 H 0.851220 -0.038071 0.668585 0.068 Uiso 1 1 calc R U . . .
C58 C 0.8749(6) -0.0544(7) 0.5806(5) 0.050(3) Uani 1 1 d . U . . .
H58 H 0.885367 -0.115134 0.584532 0.060 Uiso 1 1 calc R U . . .
C59 C 0.8807(6) -0.0116(6) 0.5242(4) 0.038(2) Uani 1 1 d . U . . .
C60 C 0.9044(6) -0.0607(6) 0.4701(4) 0.040(2) Uani 1 1 d . U . . .
C61 C 0.9157(6) -0.0130(6) 0.4117(4) 0.039(2) Uani 1 1 d . U . . .
C62 C 0.9416(7) -0.0582(6) 0.3617(5) 0.050(3) Uani 1 1 d . U . . .
H62 H 0.949438 -0.119169 0.365744 0.061 Uiso 1 1 calc R U . . .
C63 C 0.9562(7) -0.0146(6) 0.3051(5) 0.049(3) Uani 1 1 d . U . . .
H63 H 0.970006 -0.046484 0.270732 0.058 Uiso 1 1 calc R U . . .
C64 C 1.1085(6) 0.1826(6) 0.0638(4) 0.040(2) Uani 1 1 d . U . . .
C65 C 1.0715(6) 0.2492(6) 0.1016(4) 0.033(2) Uani 1 1 d . U . . .
C66 C 1.0743(6) 0.3349(6) 0.0813(4) 0.042(2) Uani 1 1 d . U . . .
C67 C 1.0353(6) 0.4030(6) 0.1181(4) 0.042(2) Uani 1 1 d . U . . .
C68 C 1.0418(7) 0.4927(6) 0.0936(4) 0.044(2) Uani 1 1 d . U . . .
C69 C 1.0008(7) 0.5590(6) 0.1274(5) 0.049(3) Uani 1 1 d . U . . .
H69 H 0.967093 0.545681 0.165680 0.059 Uiso 1 1 calc R U . . .
C70 C 1.0090(8) 0.6436(7) 0.1057(5) 0.062(3) Uani 1 1 d . U . . .
H70 H 0.983115 0.688448 0.129721 0.074 Uiso 1 1 calc R U . . .
C71 C 1.0551(8) 0.6642(8) 0.0485(6) 0.066(3) Uani 1 1 d . U . . .
H71 H 1.059610 0.722686 0.033303 0.079 Uiso 1 1 calc R U . . .
C72 C 1.0937(7) 0.5995(7) 0.0146(6) 0.061(3) Uani 1 1 d . U . . .
H72 H 1.126355 0.613602 -0.023919 0.074 Uiso 1 1 calc R U . . .
C73 C 1.0862(7) 0.5141(7) 0.0352(5) 0.046(3) Uani 1 1 d . U . . .
C74 C 1.1251(7) 0.4452(7) -0.0030(5) 0.053(3) Uani 1 1 d . U . . .
C75 C 1.1172(7) 0.3550(6) 0.0211(5) 0.046(3) Uani 1 1 d . U . . .
C76 C 1.1546(6) 0.2908(6) -0.0135(4) 0.043(2) Uani 1 1 d . U . . .
H76 H 1.185105 0.305629 -0.052491 0.051 Uiso 1 1 calc R U . . .
C77 C 1.1497(7) 0.2057(6) 0.0062(4) 0.048(3) Uani 1 1 d . U . . .
H77 H 1.174446 0.162469 -0.019476 0.058 Uiso 1 1 calc R U . . .
C78 C 1.0177(8) 0.3506(10) 0.4486(5) 0.107(5) Uani 1 1 d D U . . .
H78 H 1.006043 0.413884 0.440282 0.128 Uiso 1 1 calc R U . . .
C79 C 0.9763(8) 0.3384(11) 0.5113(6) 0.118(6) Uani 1 1 d D U . . .
H79A H 0.997961 0.380221 0.534212 0.178 Uiso 1 1 calc R U . . .
H79B H 0.990647 0.279857 0.526947 0.178 Uiso 1 1 calc R U . . .
H79C H 0.912505 0.347126 0.514576 0.178 Uiso 1 1 calc R U . . .
C80 C 1.1150(7) 0.3442(10) 0.4358(6) 0.099(5) Uani 1 1 d D U . . .
H80A H 1.138084 0.372743 0.465932 0.149 Uiso 1 1 calc R U . . .
H80B H 1.135823 0.372262 0.396306 0.149 Uiso 1 1 calc R U . . .
H80C H 1.135291 0.283379 0.436792 0.149 Uiso 1 1 calc R U . . .
C81 C 0.6636(6) 0.2306(6) 0.3747(5) 0.062(3) Uani 1 1 d D U . . .
H81 H 0.618334 0.243126 0.410281 0.074 Uiso 1 1 calc R U . . .
C82 C 0.6295(7) 0.2729(6) 0.3217(4) 0.057(3) Uani 1 1 d D U . . .
H82A H 0.574169 0.247960 0.318539 0.085 Uiso 1 1 calc R U . . .
H82B H 0.672515 0.263704 0.285569 0.085 Uiso 1 1 calc R U . . .
H82C H 0.619343 0.334903 0.326190 0.085 Uiso 1 1 calc R U . . .
C83 C 0.6775(8) 0.1359(5) 0.3761(5) 0.070(4) Uani 1 1 d D U . . .
H83A H 0.623429 0.110215 0.371074 0.105 Uiso 1 1 calc R U . . .
H83B H 0.693177 0.114079 0.414484 0.105 Uiso 1 1 calc R U . . .
H83C H 0.725013 0.120566 0.343840 0.105 Uiso 1 1 calc R U . . .
C84 C 0.7277(6) 0.4084(5) 0.4785(4) 0.048(3) Uani 1 1 d D U . . .
H84 H 0.679740 0.408156 0.454471 0.058 Uiso 1 1 calc R U . . .
C85 C 0.7354(8) 0.4987(5) 0.4923(5) 0.078(4) Uani 1 1 d D U . . .
H85A H 0.683360 0.516743 0.520365 0.117 Uiso 1 1 calc R U . . .
H85B H 0.739959 0.536493 0.455496 0.117 Uiso 1 1 calc R U . . .
H85C H 0.787914 0.502490 0.510032 0.117 Uiso 1 1 calc R U . . .
C86 C 0.7051(8) 0.3474(6) 0.5322(5) 0.082(4) Uani 1 1 d D U . . .
H86A H 0.645144 0.361156 0.552171 0.123 Uiso 1 1 calc R U . . .
H86B H 0.746080 0.352806 0.559588 0.123 Uiso 1 1 calc R U . . .
H86C H 0.709400 0.288239 0.520093 0.123 Uiso 1 1 calc R U . . .
C87 C 0.8631(6) 0.4545(5) 0.2979(4) 0.048(3) Uani 1 1 d D U . . .
H87 H 0.882017 0.463469 0.253779 0.058 Uiso 1 1 calc R U . . .
C88 C 0.9178(6) 0.5094(6) 0.3257(6) 0.071(4) Uani 1 1 d D U . . .
H88A H 0.912712 0.569081 0.309021 0.106 Uiso 1 1 calc R U . . .
H88B H 0.979312 0.488170 0.317426 0.106 Uiso 1 1 calc R U . . .
H88C H 0.897372 0.506824 0.368831 0.106 Uiso 1 1 calc R U . . .
C89 C 0.7670(5) 0.4789(6) 0.3109(5) 0.054(3) Uani 1 1 d D U . . .
H89A H 0.756667 0.537893 0.294278 0.081 Uiso 1 1 calc R U . . .
H89B H 0.746865 0.475625 0.354119 0.081 Uiso 1 1 calc R U . . .
H89C H 0.734625 0.439235 0.292909 0.081 Uiso 1 1 calc R U . . .
C90 C 0.8958(10) 0.0910(9) 0.0824(6) 0.105(5) Uani 1 1 d D U . . .
H90 H 0.949063 0.113175 0.055538 0.126 Uiso 1 1 calc R U . . .
C91 C 0.8267(10) 0.1507(9) 0.0651(7) 0.125(6) Uani 1 1 d D U . . .
H91A H 0.830799 0.154045 0.021780 0.187 Uiso 1 1 calc R U . . .
H91B H 0.833701 0.208026 0.077822 0.187 Uiso 1 1 calc R U . . .
H91C H 0.769239 0.130241 0.084248 0.187 Uiso 1 1 calc R U . . .
C92 C 0.8982(13) 0.0015(9) 0.0666(10) 0.195(10) Uani 1 1 d D U . . .
H92A H 0.899493 0.000736 0.023663 0.293 Uiso 1 1 calc R U . . .
H92B H 0.845804 -0.026451 0.088315 0.293 Uiso 1 1 calc R U . . .
H92C H 0.950764 -0.029487 0.077257 0.293 Uiso 1 1 calc R U . . .
C93 C 1.2260(6) 0.0981(7) 0.2083(5) 0.074(4) Uani 1 1 d D U . . .
H93 H 1.215627 0.129835 0.245295 0.089 Uiso 1 1 calc R U . . .
C94 C 1.2814(7) 0.0221(6) 0.2233(5) 0.067(3) Uani 1 1 d D U . . .
H94A H 1.333464 0.040886 0.236476 0.100 Uiso 1 1 calc R U . . .
H94B H 1.299521 -0.010648 0.188042 0.100 Uiso 1 1 calc R U . . .
H94C H 1.248057 -0.014440 0.255291 0.100 Uiso 1 1 calc R U . . .
C95 C 1.2662(8) 0.1616(7) 0.1620(6) 0.082(4) Uani 1 1 d D U . . .
H95A H 1.323640 0.175096 0.170145 0.124 Uiso 1 1 calc R U . . .
H95B H 1.228258 0.214333 0.162058 0.124 Uiso 1 1 calc R U . . .
H95C H 1.273580 0.137913 0.123018 0.124 Uiso 1 1 calc R U . . .
C96 C 1.1024(9) -0.1030(7) 0.1602(5) 0.102(5) Uani 1 1 d D U . . .
H96 H 1.156742 -0.077036 0.167111 0.122 Uiso 1 1 calc R U . . .
C97 C 1.0921(10) -0.1740(9) 0.2063(5) 0.111(6) Uani 1 1 d D U . . .
H97A H 1.134442 -0.221348 0.194414 0.166 Uiso 1 1 calc R U . . .
H97B H 1.032384 -0.194206 0.211682 0.166 Uiso 1 1 calc R U . . .
H97C H 1.102412 -0.154092 0.243887 0.166 Uiso 1 1 calc R U . . .
C98 C 1.1255(12) -0.1218(9) 0.0982(5) 0.139(7) Uani 1 1 d D U . . .
H98A H 1.172753 -0.166863 0.093890 0.208 Uiso 1 1 calc R U . . .
H98B H 1.145395 -0.069546 0.073974 0.208 Uiso 1 1 calc R U . . .
H98C H 1.074112 -0.141726 0.084801 0.208 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Gd1 O12 2.330(5) . ?
Gd1 O6 2.330(5) . ?
Gd1 O7 2.350(5) . ?
Gd1 O2 2.351(5) . ?
Gd1 O1 2.387(5) . ?
Gd1 Cl1 2.667(2) . ?
Gd1 Cl2 2.681(2) . ?
Gd2 O21 2.343(6) . ?
Gd2 O22 2.364(6) . ?
Gd2 O27 2.370(5) . ?
Gd2 O17 2.381(6) . ?
Gd2 O16 2.387(6) . ?
Gd2 Cl3 2.643(3) . ?
Gd2 Cl4 2.674(3) . ?
Ti1 O9 1.740(6) . ?
Ti1 O11 1.787(6) . ?
Ti1 O12 1.942(5) . ?
Ti1 O3 2.073(5) . ?
Ti1 O2 2.082(5) . ?
Ti1 O10 2.195(6) . ?
Ti2 O13 1.762(6) . ?
Ti2 O14 1.788(6) . ?
Ti2 O5 1.937(6) . ?
Ti2 O1 2.047(6) . ?
Ti2 O6 2.129(5) . ?
Ti2 O15 2.179(7) . ?
Ti3 O25 1.755(6) . ?
Ti3 O26 1.785(6) . ?
Ti3 O27 1.948(6) . ?
Ti3 O18 2.083(6) . ?
Ti3 O17 2.096(6) . ?
Ti3 O24 2.179(7) . ?
Ti4 O29 1.779(6) . ?
Ti4 O30 1.782(6) . ?
Ti4 O20 1.912(7) . ?
Ti4 O16 2.059(6) . ?
Ti4 O21 2.131(6) . ?
Ti4 O28 2.176(8) . ?
O1 C1 1.345(9) . ?
O2 C2 1.331(9) . ?
O3 C4 1.245(10) . ?
O4 C11 1.230(10) . ?
O5 C15 1.326(10) . ?
O6 C16 1.331(9) . ?
O7 C18 1.250(9) . ?
O8 C25 1.233(10) . ?
O9 C29 1.423(8) . ?
O10 C32 1.437(7) . ?
O10 H1 0.8500 . ?
O11 C35 1.416(7) . ?
O12 C38 1.439(7) . ?
O13 C41 1.411(8) . ?
O14 C44 1.413(7) . ?
O15 C47 1.435(8) . ?
O15 H2 0.8499 . ?
O16 C50 1.352(10) . ?
O17 C51 1.295(10) . ?
O18 C53 1.243(10) . ?
O19 C60 1.245(11) . ?
O20 C64 1.328(11) . ?
O21 C65 1.332(10) . ?
O22 C67 1.250(11) . ?
O23 C74 1.244(12) . ?
O24 C78 1.413(8) . ?
O24 H3 0.8500 . ?
O25 C81 1.414(8) . ?
O26 C84 1.422(7) . ?
O27 C87 1.430(7) . ?
O28 C90 1.425(8) . ?
O28 H4 0.8500 . ?
O29 C93 1.396(8) . ?
O30 C96 1.405(8) . ?
C1 C14 1.373(11) . ?
C1 C2 1.431(10) . ?
C2 C3 1.390(10) . ?
C3 C12 1.428(11) . ?
C3 C4 1.444(11) . ?
C4 C5 1.497(11) . ?
C5 C10 1.374(12) . ?
C5 C6 1.394(13) . ?
C6 C7 1.397(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.355(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.490(12) . ?
C11 C12 1.463(11) . ?
C12 C13 1.370(12) . ?
C13 C14 1.395(11) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C28 1.388(11) . ?
C15 C16 1.416(11) . ?
C16 C17 1.401(11) . ?
C17 C26 1.423(11) . ?
C17 C18 1.442(11) . ?
C18 C19 1.476(11) . ?
C19 C20 1.360(12) . ?
C19 C24 1.415(11) . ?
C20 C21 1.396(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.476(13) . ?
C25 C26 1.476(11) . ?
C26 C27 1.364(12) . ?
C27 C28 1.410(13) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.483(8) . ?
C29 C31 1.485(8) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.491(8) . ?
C32 C34 1.492(8) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.485(8) . ?
C35 C36 1.490(8) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.494(8) . ?
C38 C40 1.501(7) . ?
C38 H38 1.0000 . ?
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 C42 1.478(8) . ?
C41 C43 1.481(8) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.482(8) . ?
C44 C45 1.484(8) . ?
C44 H44 1.0000 . ?
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 1.459(9) . ?
C47 C49 1.487(9) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C63 1.371(12) . ?
C50 C51 1.421(12) . ?
C51 C52 1.411(12) . ?
C52 C61 1.417(12) . ?
C52 C53 1.440(12) . ?
C53 C54 1.481(12) . ?
C54 C55 1.377(13) . ?
C54 C59 1.407(12) . ?
C55 C56 1.374(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.397(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.365(15) . ?
C57 H57 0.9500 . ?
C58 C59 1.392(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.488(13) . ?
C60 C61 1.461(13) . ?
C61 C62 1.378(14) . ?
C62 C63 1.400(14) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C77 1.387(13) . ?
C64 C65 1.432(12) . ?
C65 C66 1.379(12) . ?
C66 C75 1.437(13) . ?
C66 C67 1.446(13) . ?
C67 C68 1.464(13) . ?
C68 C69 1.396(14) . ?
C68 C73 1.413(13) . ?
C69 C70 1.376(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.397(15) . ?
C70 H70 0.9500 . ?
C71 C72 1.367(16) . ?
C71 H71 0.9500 . ?
C72 C73 1.379(14) . ?
C72 H72 0.9500 . ?
C73 C74 1.474(15) . ?
C74 C75 1.471(14) . ?
C75 C76 1.364(13) . ?
C76 C77 1.366(13) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.466(9) . ?
C78 C80 1.482(9) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.477(8) . ?
C81 C82 1.495(8) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.486(8) . ?
C84 C86 1.493(8) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.494(8) . ?
C87 C89 1.498(8) . ?
C87 H87 1.0000 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.461(9) . ?
C90 C92 1.466(9) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C95 1.469(8) . ?
C93 C94 1.472(8) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C98 1.450(9) . ?
C96 C97 1.459(9) . ?
C96 H96 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?

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
O12 Gd1 O6 160.52(17) . . ?
O12 Gd1 O7 90.48(18) . . ?
O6 Gd1 O7 71.59(18) . . ?
O12 Gd1 O2 65.93(17) . . ?
O6 Gd1 O2 132.55(18) . . ?
O7 Gd1 O2 155.72(18) . . ?
O12 Gd1 O1 132.23(17) . . ?
O6 Gd1 O1 65.66(17) . . ?
O7 Gd1 O1 137.17(18) . . ?
O2 Gd1 O1 66.88(18) . . ?
O12 Gd1 Cl1 90.85(15) . . ?
O6 Gd1 Cl1 96.24(15) . . ?
O7 Gd1 Cl1 89.00(15) . . ?
O2 Gd1 Cl1 85.85(15) . . ?
O1 Gd1 Cl1 92.83(15) . . ?
O12 Gd1 Cl2 86.39(15) . . ?
O6 Gd1 Cl2 85.44(14) . . ?
O7 Gd1 Cl2 87.94(15) . . ?
O2 Gd1 Cl2 95.82(15) . . ?
O1 Gd1 Cl2 91.30(14) . . ?
Cl1 Gd1 Cl2 175.86(8) . . ?
O21 Gd2 O22 71.4(2) . . ?
O21 Gd2 O27 164.97(19) . . ?
O22 Gd2 O27 93.6(2) . . ?
O21 Gd2 O17 130.0(2) . . ?
O22 Gd2 O17 156.8(2) . . ?
O27 Gd2 O17 64.93(19) . . ?
O21 Gd2 O16 65.5(2) . . ?
O22 Gd2 O16 136.7(2) . . ?
O27 Gd2 O16 129.4(2) . . ?
O17 Gd2 O16 65.9(2) . . ?
O21 Gd2 Cl3 87.34(17) . . ?
O22 Gd2 Cl3 87.68(18) . . ?
O27 Gd2 Cl3 91.41(16) . . ?
O17 Gd2 Cl3 100.90(17) . . ?
O16 Gd2 Cl3 86.36(16) . . ?
O21 Gd2 Cl4 90.95(17) . . ?
O22 Gd2 Cl4 86.79(18) . . ?
O27 Gd2 Cl4 88.87(17) . . ?
O17 Gd2 Cl4 84.22(17) . . ?
O16 Gd2 Cl4 97.73(17) . . ?
Cl3 Gd2 Cl4 174.46(10) . . ?
O9 Ti1 O11 99.6(3) . . ?
O9 Ti1 O12 100.9(3) . . ?
O11 Ti1 O12 104.8(2) . . ?
O9 Ti1 O3 93.3(3) . . ?
O11 Ti1 O3 93.0(2) . . ?
O12 Ti1 O3 154.9(2) . . ?
O9 Ti1 O2 93.8(3) . . ?
O11 Ti1 O2 165.3(3) . . ?
O12 Ti1 O2 78.5(2) . . ?
O3 Ti1 O2 80.0(2) . . ?
O9 Ti1 O10 170.5(3) . . ?
O11 Ti1 O10 86.0(3) . . ?
O12 Ti1 O10 85.0(2) . . ?
O3 Ti1 O10 78.7(2) . . ?
O2 Ti1 O10 80.0(2) . . ?
O13 Ti2 O14 98.5(3) . . ?
O13 Ti2 O5 99.8(3) . . ?
O14 Ti2 O5 97.2(3) . . ?
O13 Ti2 O1 93.1(3) . . ?
O14 Ti2 O1 106.6(2) . . ?
O5 Ti2 O1 150.9(2) . . ?
O13 Ti2 O6 97.7(3) . . ?
O14 Ti2 O6 163.6(3) . . ?
O5 Ti2 O6 77.0(2) . . ?
O1 Ti2 O6 75.5(2) . . ?
O13 Ti2 O15 173.7(3) . . ?
O14 Ti2 O15 84.0(3) . . ?
O5 Ti2 O15 85.6(3) . . ?
O1 Ti2 O15 80.6(2) . . ?
O6 Ti2 O15 80.3(2) . . ?
O25 Ti3 O26 97.7(3) . . ?
O25 Ti3 O27 100.9(3) . . ?
O26 Ti3 O27 105.8(3) . . ?
O25 Ti3 O18 91.5(3) . . ?
O26 Ti3 O18 93.4(3) . . ?
O27 Ti3 O18 155.3(3) . . ?
O25 Ti3 O17 93.6(3) . . ?
O26 Ti3 O17 167.0(3) . . ?
O27 Ti3 O17 78.1(2) . . ?
O18 Ti3 O17 79.9(2) . . ?
O25 Ti3 O24 169.8(3) . . ?
O26 Ti3 O24 87.7(3) . . ?
O27 Ti3 O24 85.8(3) . . ?
O18 Ti3 O24 79.5(3) . . ?
O17 Ti3 O24 80.2(3) . . ?
O29 Ti4 O30 97.3(3) . . ?
O29 Ti4 O20 97.5(3) . . ?
O30 Ti4 O20 97.1(3) . . ?
O29 Ti4 O16 91.6(3) . . ?
O30 Ti4 O16 109.2(3) . . ?
O20 Ti4 O16 150.9(3) . . ?
O29 Ti4 O21 93.6(3) . . ?
O30 Ti4 O21 168.1(3) . . ?
O20 Ti4 O21 76.6(3) . . ?
O16 Ti4 O21 75.3(2) . . ?
O29 Ti4 O28 171.5(3) . . ?
O30 Ti4 O28 88.1(3) . . ?
O20 Ti4 O28 88.3(3) . . ?
O16 Ti4 O28 80.4(3) . . ?
O21 Ti4 O28 81.7(3) . . ?
C1 O1 Ti2 131.1(5) . . ?
C1 O1 Gd1 118.0(5) . . ?
Ti2 O1 Gd1 109.8(2) . . ?
C2 O2 Ti1 134.4(5) . . ?
C2 O2 Gd1 120.4(5) . . ?
Ti1 O2 Gd1 105.0(2) . . ?
C4 O3 Ti1 136.1(5) . . ?
C15 O5 Ti2 118.8(5) . . ?
C16 O6 Ti2 114.1(5) . . ?
C16 O6 Gd1 134.3(5) . . ?
Ti2 O6 Gd1 109.0(2) . . ?
C18 O7 Gd1 139.1(5) . . ?
C29 O9 Ti1 165.7(6) . . ?
C32 O10 Ti1 129.3(6) . . ?
C32 O10 H1 122.1 . . ?
Ti1 O10 H1 108.3 . . ?
C35 O11 Ti1 136.3(6) . . ?
C38 O12 Ti1 127.6(5) . . ?
C38 O12 Gd1 120.7(4) . . ?
Ti1 O12 Gd1 110.6(2) . . ?
C41 O13 Ti2 160.6(6) . . ?
C44 O14 Ti2 139.7(6) . . ?
C47 O15 Ti2 126.1(7) . . ?
C47 O15 H2 119.9 . . ?
Ti2 O15 H2 113.6 . . ?
C50 O16 Ti4 126.7(5) . . ?
C50 O16 Gd2 119.6(5) . . ?
Ti4 O16 Gd2 110.0(3) . . ?
C51 O17 Ti3 132.0(6) . . ?
C51 O17 Gd2 121.4(6) . . ?
Ti3 O17 Gd2 105.6(2) . . ?
C53 O18 Ti3 135.8(6) . . ?
C64 O20 Ti4 120.6(6) . . ?
C65 O21 Ti4 114.9(5) . . ?
C65 O21 Gd2 135.9(5) . . ?
Ti4 O21 Gd2 109.1(2) . . ?
C67 O22 Gd2 140.6(6) . . ?
C78 O24 Ti3 138.3(7) . . ?
C78 O24 H3 112.7 . . ?
Ti3 O24 H3 106.9 . . ?
C81 O25 Ti3 170.8(6) . . ?
C84 O26 Ti3 138.5(5) . . ?
C87 O27 Ti3 128.1(5) . . ?
C87 O27 Gd2 120.6(5) . . ?
Ti3 O27 Gd2 111.3(2) . . ?
C90 O28 Ti4 131.6(8) . . ?
C90 O28 H4 105.9 . . ?
Ti4 O28 H4 108.2 . . ?
C93 O29 Ti4 158.9(6) . . ?
C96 O30 Ti4 135.2(8) . . ?
O1 C1 C14 125.1(7) . . ?
O1 C1 C2 116.8(7) . . ?
C14 C1 C2 118.1(7) . . ?
O2 C2 C3 123.5(7) . . ?
O2 C2 C1 115.5(6) . . ?
C3 C2 C1 121.0(7) . . ?
C2 C3 C12 119.1(7) . . ?
C2 C3 C4 120.7(7) . . ?
C12 C3 C4 120.1(7) . . ?
O3 C4 C3 124.7(7) . . ?
O3 C4 C5 116.6(8) . . ?
C3 C4 C5 118.7(7) . . ?
C10 C5 C6 121.1(8) . . ?
C10 C5 C4 120.9(8) . . ?
C6 C5 C4 118.1(8) . . ?
C5 C6 C7 118.4(9) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 120.1(11) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 122.1(10) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 118.5(10) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C5 C10 C9 119.8(9) . . ?
C5 C10 C11 120.7(8) . . ?
C9 C10 C11 119.5(8) . . ?
O4 C11 C12 122.5(9) . . ?
O4 C11 C10 119.4(8) . . ?
C12 C11 C10 118.1(7) . . ?
C13 C12 C3 119.2(7) . . ?
C13 C12 C11 120.0(8) . . ?
C3 C12 C11 120.8(8) . . ?
C12 C13 C14 121.3(8) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C1 C14 C13 121.3(8) . . ?
C1 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
O5 C15 C28 122.7(8) . . ?
O5 C15 C16 117.0(7) . . ?
C28 C15 C16 120.4(8) . . ?
O6 C16 C17 125.9(8) . . ?
O6 C16 C15 112.9(7) . . ?
C17 C16 C15 121.2(7) . . ?
C16 C17 C26 117.8(8) . . ?
C16 C17 C18 121.7(7) . . ?
C26 C17 C18 120.5(7) . . ?
O7 C18 C17 123.5(7) . . ?
O7 C18 C19 116.8(8) . . ?
C17 C18 C19 119.7(7) . . ?
C20 C19 C24 119.7(8) . . ?
C20 C19 C18 120.6(8) . . ?
C24 C19 C18 119.7(8) . . ?
C19 C20 C21 121.8(9) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 118.7(9) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C23 C22 C21 119.8(8) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.5(9) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C19 118.4(9) . . ?
C23 C24 C25 120.9(8) . . ?
C19 C24 C25 120.8(8) . . ?
O8 C25 C24 119.7(8) . . ?
O8 C25 C26 122.3(9) . . ?
C24 C25 C26 118.0(7) . . ?
C27 C26 C17 119.9(8) . . ?
C27 C26 C25 119.6(8) . . ?
C17 C26 C25 120.4(8) . . ?
C26 C27 C28 123.0(8) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C15 C28 C27 117.6(9) . . ?
C15 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
O9 C29 C30 111.7(8) . . ?
O9 C29 C31 110.1(8) . . ?
C30 C29 C31 115.8(7) . . ?
O9 C29 H29 106.2 . . ?
C30 C29 H29 106.2 . . ?
C31 C29 H29 106.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 C33 109.1(8) . . ?
O10 C32 C34 110.3(8) . . ?
C33 C32 C34 115.0(8) . . ?
O10 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C34 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O11 C35 C37 109.1(8) . . ?
O11 C35 C36 109.6(8) . . ?
C37 C35 C36 114.3(7) . . ?
O11 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O12 C38 C39 111.4(6) . . ?
O12 C38 C40 109.7(6) . . ?
C39 C38 C40 113.8(6) . . ?
O12 C38 H38 107.2 . . ?
C39 C38 H38 107.2 . . ?
C40 C38 H38 107.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O13 C41 C42 108.1(10) . . ?
O13 C41 C43 107.8(9) . . ?
C42 C41 C43 116.0(8) . . ?
O13 C41 H41 108.2 . . ?
C42 C41 H41 108.2 . . ?
C43 C41 H41 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O14 C44 C46 110.4(7) . . ?
O14 C44 C45 109.2(8) . . ?
C46 C44 C45 115.5(7) . . ?
O14 C44 H44 107.1 . . ?
C46 C44 H44 107.1 . . ?
C45 C44 H44 107.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O15 C47 C48 107.8(11) . . ?
O15 C47 C49 107.5(11) . . ?
C48 C47 C49 116.8(9) . . ?
O15 C47 H47 108.2 . . ?
C48 C47 H47 108.2 . . ?
C49 C47 H47 108.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O16 C50 C63 123.7(9) . . ?
O16 C50 C51 115.7(8) . . ?
C63 C50 C51 120.4(9) . . ?
O17 C51 C52 124.5(8) . . ?
O17 C51 C50 116.9(8) . . ?
C52 C51 C50 118.5(8) . . ?
C51 C52 C61 119.8(8) . . ?
C51 C52 C53 120.6(8) . . ?
C61 C52 C53 119.6(8) . . ?
O18 C53 C52 124.0(9) . . ?
O18 C53 C54 116.2(8) . . ?
C52 C53 C54 119.9(8) . . ?
C55 C54 C59 118.7(9) . . ?
C55 C54 C53 120.8(9) . . ?
C59 C54 C53 120.5(9) . . ?
C56 C55 C54 120.6(10) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 120.5(11) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 119.7(10) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C57 C58 C59 120.0(10) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C54 120.3(9) . . ?
C58 C59 C60 120.1(9) . . ?
C54 C59 C60 119.5(9) . . ?
O19 C60 C61 121.6(10) . . ?
O19 C60 C59 119.8(9) . . ?
C61 C60 C59 118.6(8) . . ?
C62 C61 C52 120.0(9) . . ?
C62 C61 C60 118.5(9) . . ?
C52 C61 C60 121.5(9) . . ?
C61 C62 C63 120.3(9) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C50 C63 C62 120.6(9) . . ?
C50 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
O20 C64 C77 125.2(9) . . ?
O20 C64 C65 116.0(8) . . ?
C77 C64 C65 118.8(9) . . ?
O21 C65 C66 126.8(8) . . ?
O21 C65 C64 111.9(8) . . ?
C66 C65 C64 121.3(9) . . ?
C65 C66 C75 117.4(9) . . ?
C65 C66 C67 122.2(9) . . ?
C75 C66 C67 120.4(9) . . ?
O22 C67 C66 123.0(9) . . ?
O22 C67 C68 117.9(9) . . ?
C66 C67 C68 119.1(9) . . ?
C69 C68 C73 118.5(9) . . ?
C69 C68 C67 119.9(9) . . ?
C73 C68 C67 121.5(10) . . ?
C70 C69 C68 120.4(11) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 120.5(11) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 H70 119.7 . . ?
C72 C71 C70 119.4(11) . . ?
C72 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
C71 C72 C73 121.2(12) . . ?
C71 C72 H72 119.4 . . ?
C73 C72 H72 119.4 . . ?
C72 C73 C68 119.8(11) . . ?
C72 C73 C74 120.4(10) . . ?
C68 C73 C74 119.8(9) . . ?
O23 C74 C75 121.5(11) . . ?
O23 C74 C73 119.8(10) . . ?
C75 C74 C73 118.7(10) . . ?
C76 C75 C66 120.3(10) . . ?
C76 C75 C74 119.2(10) . . ?
C66 C75 C74 120.4(9) . . ?
C75 C76 C77 122.1(10) . . ?
C75 C76 H76 119.0 . . ?
C77 C76 H76 119.0 . . ?
C76 C77 C64 120.0(9) . . ?
C76 C77 H77 120.0 . . ?
C64 C77 H77 120.0 . . ?
O24 C78 C79 117.7(11) . . ?
O24 C78 C80 114.7(10) . . ?
C79 C78 C80 116.6(8) . . ?
O24 C78 H78 101.1 . . ?
C79 C78 H78 101.1 . . ?
C80 C78 H78 101.1 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O25 C81 C83 110.8(8) . . ?
O25 C81 C82 110.1(8) . . ?
C83 C81 C82 116.0(8) . . ?
O25 C81 H81 106.5 . . ?
C83 C81 H81 106.5 . . ?
C82 C81 H81 106.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O26 C84 C85 108.8(7) . . ?
O26 C84 C86 110.8(8) . . ?
C85 C84 C86 114.0(7) . . ?
O26 C84 H84 107.7 . . ?
C85 C84 H84 107.7 . . ?
C86 C84 H84 107.7 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O27 C87 C88 110.6(7) . . ?
O27 C87 C89 111.7(7) . . ?
C88 C87 C89 113.4(7) . . ?
O27 C87 H87 106.9 . . ?
C88 C87 H87 106.9 . . ?
C89 C87 H87 106.9 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O28 C90 C91 119.1(11) . . ?
O28 C90 C92 110.5(13) . . ?
C91 C90 C92 118.3(9) . . ?
O28 C90 H90 101.7 . . ?
C91 C90 H90 101.7 . . ?
C92 C90 H90 101.7 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O29 C93 C95 112.8(9) . . ?
O29 C93 C94 114.1(9) . . ?
C95 C93 C94 117.1(8) . . ?
O29 C93 H93 103.6 . . ?
C95 C93 H93 103.6 . . ?
C94 C93 H93 103.6 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O30 C96 C98 111.4(10) . . ?
O30 C96 C97 116.6(10) . . ?
C98 C96 C97 119.4(9) . . ?
O30 C96 H96 102.0 . . ?
C98 C96 H96 102.0 . . ?
C97 C96 H96 102.0 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Ti1 O9 C29 -176(2) . . . . ?
O12 Ti1 O9 C29 77(2) . . . . ?
O3 Ti1 O9 C29 -82(2) . . . . ?
O2 Ti1 O9 C29 -2(2) . . . . ?
O9 Ti1 O11 C35 10.2(8) . . . . ?
O12 Ti1 O11 C35 114.3(8) . . . . ?
O3 Ti1 O11 C35 -83.6(8) . . . . ?
O2 Ti1 O11 C35 -144.8(9) . . . . ?
O10 Ti1 O11 C35 -162.0(8) . . . . ?
O14 Ti2 O13 C41 166.7(19) . . . . ?
O5 Ti2 O13 C41 67.8(19) . . . . ?
O1 Ti2 O13 C41 -86.0(19) . . . . ?
O6 Ti2 O13 C41 -10.2(19) . . . . ?
O13 Ti2 O14 C44 -17.4(9) . . . . ?
O5 Ti2 O14 C44 83.6(9) . . . . ?
O1 Ti2 O14 C44 -113.3(9) . . . . ?
O6 Ti2 O14 C44 151.6(9) . . . . ?
O15 Ti2 O14 C44 168.4(9) . . . . ?
O25 Ti3 O26 C84 10.8(9) . . . . ?
O27 Ti3 O26 C84 114.4(8) . . . . ?
O18 Ti3 O26 C84 -81.2(9) . . . . ?
O17 Ti3 O26 C84 -139.5(12) . . . . ?
O24 Ti3 O26 C84 -160.6(9) . . . . ?
O30 Ti4 O29 C93 126(2) . . . . ?
O20 Ti4 O29 C93 28(2) . . . . ?
O16 Ti4 O29 C93 -124(2) . . . . ?
O21 Ti4 O29 C93 -49(2) . . . . ?
O29 Ti4 O30 C96 -33.0(10) . . . . ?
O20 Ti4 O30 C96 65.6(10) . . . . ?
O16 Ti4 O30 C96 -127.2(10) . . . . ?
O21 Ti4 O30 C96 122.7(15) . . . . ?
O28 Ti4 O30 C96 153.6(10) . . . . ?
Ti2 O1 C1 C14 -1.7(12) . . . . ?
Gd1 O1 C1 C14 -168.3(7) . . . . ?
Ti2 O1 C1 C2 177.5(5) . . . . ?
Gd1 O1 C1 C2 11.0(9) . . . . ?
Ti1 O2 C2 C3 -6.5(12) . . . . ?
Gd1 O2 C2 C3 166.5(6) . . . . ?
Ti1 O2 C2 C1 174.0(5) . . . . ?
Gd1 O2 C2 C1 -13.0(9) . . . . ?
O1 C1 C2 O2 1.0(11) . . . . ?
C14 C1 C2 O2 -179.6(7) . . . . ?
O1 C1 C2 C3 -178.5(7) . . . . ?
C14 C1 C2 C3 0.8(12) . . . . ?
O2 C2 C3 C12 179.7(7) . . . . ?
C1 C2 C3 C12 -0.8(12) . . . . ?
O2 C2 C3 C4 -1.1(13) . . . . ?
C1 C2 C3 C4 178.4(8) . . . . ?
Ti1 O3 C4 C3 -6.4(15) . . . . ?
Ti1 O3 C4 C5 172.6(6) . . . . ?
C2 C3 C4 O3 7.3(14) . . . . ?
C12 C3 C4 O3 -173.6(8) . . . . ?
C2 C3 C4 C5 -171.8(8) . . . . ?
C12 C3 C4 C5 7.4(12) . . . . ?
O3 C4 C5 C10 173.1(9) . . . . ?
C3 C4 C5 C10 -7.8(13) . . . . ?
O3 C4 C5 C6 -6.3(13) . . . . ?
C3 C4 C5 C6 172.9(9) . . . . ?
C10 C5 C6 C7 0.7(17) . . . . ?
C4 C5 C6 C7 -179.9(10) . . . . ?
C5 C6 C7 C8 -1.7(19) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C10 2.0(18) . . . . ?
C6 C5 C10 C9 1.6(15) . . . . ?
C4 C5 C10 C9 -177.8(8) . . . . ?
C6 C5 C10 C11 -179.8(9) . . . . ?
C4 C5 C10 C11 0.8(14) . . . . ?
C8 C9 C10 C5 -2.9(15) . . . . ?
C8 C9 C10 C11 178.5(10) . . . . ?
C5 C10 C11 O4 -174.8(9) . . . . ?
C9 C10 C11 O4 3.8(14) . . . . ?
C5 C10 C11 C12 6.3(13) . . . . ?
C9 C10 C11 C12 -175.1(8) . . . . ?
C2 C3 C12 C13 0.7(13) . . . . ?
C4 C3 C12 C13 -178.4(8) . . . . ?
C2 C3 C12 C11 178.9(8) . . . . ?
C4 C3 C12 C11 -0.2(13) . . . . ?
O4 C11 C12 C13 -7.3(14) . . . . ?
C10 C11 C12 C13 171.6(8) . . . . ?
O4 C11 C12 C3 174.5(8) . . . . ?
C10 C11 C12 C3 -6.6(12) . . . . ?
C3 C12 C13 C14 -0.8(14) . . . . ?
C11 C12 C13 C14 -179.0(8) . . . . ?
O1 C1 C14 C13 178.4(8) . . . . ?
C2 C1 C14 C13 -0.9(13) . . . . ?
C12 C13 C14 C1 0.8(14) . . . . ?
Ti2 O5 C15 C28 -176.4(7) . . . . ?
Ti2 O5 C15 C16 3.5(11) . . . . ?
Ti2 O6 C16 C17 177.9(7) . . . . ?
Gd1 O6 C16 C17 18.5(12) . . . . ?
Ti2 O6 C16 C15 -3.3(9) . . . . ?
Gd1 O6 C16 C15 -162.7(6) . . . . ?
O5 C15 C16 O6 0.2(12) . . . . ?
C28 C15 C16 O6 -179.9(8) . . . . ?
O5 C15 C16 C17 179.0(8) . . . . ?
C28 C15 C16 C17 -1.1(14) . . . . ?
O6 C16 C17 C26 179.9(8) . . . . ?
C15 C16 C17 C26 1.2(13) . . . . ?
O6 C16 C17 C18 0.8(13) . . . . ?
C15 C16 C17 C18 -177.9(8) . . . . ?
Gd1 O7 C18 C17 -9.7(13) . . . . ?
Gd1 O7 C18 C19 173.4(5) . . . . ?
C16 C17 C18 O7 -5.4(13) . . . . ?
C26 C17 C18 O7 175.4(8) . . . . ?
C16 C17 C18 C19 171.4(8) . . . . ?
C26 C17 C18 C19 -7.7(12) . . . . ?
O7 C18 C19 C20 3.3(12) . . . . ?
C17 C18 C19 C20 -173.8(8) . . . . ?
O7 C18 C19 C24 -175.1(7) . . . . ?
C17 C18 C19 C24 7.8(12) . . . . ?
C24 C19 C20 C21 -2.2(14) . . . . ?
C18 C19 C20 C21 179.4(8) . . . . ?
C19 C20 C21 C22 3.0(15) . . . . ?
C20 C21 C22 C23 -3.0(15) . . . . ?
C21 C22 C23 C24 2.3(15) . . . . ?
C22 C23 C24 C19 -1.5(13) . . . . ?
C22 C23 C24 C25 178.5(8) . . . . ?
C20 C19 C24 C23 1.4(13) . . . . ?
C18 C19 C24 C23 179.8(8) . . . . ?
C20 C19 C24 C25 -178.6(8) . . . . ?
C18 C19 C24 C25 -0.2(12) . . . . ?
C23 C24 C25 O8 -8.9(14) . . . . ?
C19 C24 C25 O8 171.1(9) . . . . ?
C23 C24 C25 C26 172.6(8) . . . . ?
C19 C24 C25 C26 -7.4(12) . . . . ?
C16 C17 C26 C27 -0.9(13) . . . . ?
C18 C17 C26 C27 178.3(8) . . . . ?
C16 C17 C26 C25 -179.2(8) . . . . ?
C18 C17 C26 C25 0.0(13) . . . . ?
O8 C25 C26 C27 10.8(15) . . . . ?
C24 C25 C26 C27 -170.8(9) . . . . ?
O8 C25 C26 C17 -170.9(9) . . . . ?
C24 C25 C26 C17 7.5(13) . . . . ?
C17 C26 C27 C28 0.4(15) . . . . ?
C25 C26 C27 C28 178.7(9) . . . . ?
O5 C15 C28 C27 -179.6(9) . . . . ?
C16 C15 C28 C27 0.5(14) . . . . ?
C26 C27 C28 C15 -0.2(15) . . . . ?
Ti1 O9 C29 C30 28(3) . . . . ?
Ti1 O9 C29 C31 158(2) . . . . ?
Ti1 O10 C32 C33 -103.1(9) . . . . ?
Ti1 O10 C32 C34 129.7(8) . . . . ?
Ti1 O11 C35 C37 -161.2(7) . . . . ?
Ti1 O11 C35 C36 73.0(11) . . . . ?
Ti1 O12 C38 C39 76.4(8) . . . . ?
Gd1 O12 C38 C39 -116.4(6) . . . . ?
Ti1 O12 C38 C40 -50.6(9) . . . . ?
Gd1 O12 C38 C40 116.6(6) . . . . ?
Ti2 O13 C41 C42 -43(2) . . . . ?
Ti2 O13 C41 C43 -169.0(16) . . . . ?
Ti2 O14 C44 C46 -65.4(12) . . . . ?
Ti2 O14 C44 C45 166.5(7) . . . . ?
Ti2 O15 C47 C48 112.2(10) . . . . ?
Ti2 O15 C47 C49 -121.1(10) . . . . ?
Ti4 O16 C50 C63 -23.5(13) . . . . ?
Gd2 O16 C50 C63 -179.5(8) . . . . ?
Ti4 O16 C50 C51 160.7(6) . . . . ?
Gd2 O16 C50 C51 4.7(11) . . . . ?
Ti3 O17 C51 C52 -19.7(14) . . . . ?
Gd2 O17 C51 C52 172.8(6) . . . . ?
Ti3 O17 C51 C50 163.3(6) . . . . ?
Gd2 O17 C51 C50 -4.2(11) . . . . ?
O16 C50 C51 O17 -0.4(13) . . . . ?
C63 C50 C51 O17 -176.3(9) . . . . ?
O16 C50 C51 C52 -177.5(8) . . . . ?
C63 C50 C51 C52 6.5(14) . . . . ?
O17 C51 C52 C61 -179.1(8) . . . . ?
C50 C51 C52 C61 -2.2(13) . . . . ?
O17 C51 C52 C53 2.4(14) . . . . ?
C50 C51 C52 C53 179.3(8) . . . . ?
Ti3 O18 C53 C52 3.9(15) . . . . ?
Ti3 O18 C53 C54 -176.5(6) . . . . ?
C51 C52 C53 O18 5.6(14) . . . . ?
C61 C52 C53 O18 -172.9(9) . . . . ?
C51 C52 C53 C54 -174.0(8) . . . . ?
C61 C52 C53 C54 7.5(13) . . . . ?
O18 C53 C54 C55 -5.0(14) . . . . ?
C52 C53 C54 C55 174.6(9) . . . . ?
O18 C53 C54 C59 175.5(9) . . . . ?
C52 C53 C54 C59 -4.9(14) . . . . ?
C59 C54 C55 C56 0.9(15) . . . . ?
C53 C54 C55 C56 -178.6(10) . . . . ?
C54 C55 C56 C57 0.1(17) . . . . ?
C55 C56 C57 C58 -1.0(18) . . . . ?
C56 C57 C58 C59 0.9(17) . . . . ?
C57 C58 C59 C54 0.1(15) . . . . ?
C57 C58 C59 C60 179.1(9) . . . . ?
C55 C54 C59 C58 -1.0(14) . . . . ?
C53 C54 C59 C58 178.5(9) . . . . ?
C55 C54 C59 C60 180.0(9) . . . . ?
C53 C54 C59 C60 -0.5(14) . . . . ?
C58 C59 C60 O19 4.3(14) . . . . ?
C54 C59 C60 O19 -176.7(9) . . . . ?
C58 C59 C60 C61 -175.8(9) . . . . ?
C54 C59 C60 C61 3.2(13) . . . . ?
C51 C52 C61 C62 -1.0(14) . . . . ?
C53 C52 C61 C62 177.5(9) . . . . ?
C51 C52 C61 C60 176.7(8) . . . . ?
C53 C52 C61 C60 -4.8(13) . . . . ?
O19 C60 C61 C62 -3.0(15) . . . . ?
C59 C60 C61 C62 177.1(9) . . . . ?
O19 C60 C61 C52 179.3(9) . . . . ?
C59 C60 C61 C52 -0.6(14) . . . . ?
C52 C61 C62 C63 0.0(16) . . . . ?
C60 C61 C62 C63 -177.7(9) . . . . ?
O16 C50 C63 C62 176.7(9) . . . . ?
C51 C50 C63 C62 -7.7(16) . . . . ?
C61 C62 C63 C50 4.3(16) . . . . ?
Ti4 O20 C64 C77 177.7(8) . . . . ?
Ti4 O20 C64 C65 -2.2(11) . . . . ?
Ti4 O21 C65 C66 179.8(7) . . . . ?
Gd2 O21 C65 C66 5.0(14) . . . . ?
Ti4 O21 C65 C64 -0.6(9) . . . . ?
Gd2 O21 C65 C64 -175.3(6) . . . . ?
O20 C64 C65 O21 1.7(12) . . . . ?
C77 C64 C65 O21 -178.2(8) . . . . ?
O20 C64 C65 C66 -178.6(8) . . . . ?
C77 C64 C65 C66 1.5(14) . . . . ?
O21 C65 C66 C75 178.6(8) . . . . ?
C64 C65 C66 C75 -1.0(14) . . . . ?
O21 C65 C66 C67 -2.1(15) . . . . ?
C64 C65 C66 C67 178.3(8) . . . . ?
Gd2 O22 C67 C66 0.2(16) . . . . ?
Gd2 O22 C67 C68 -179.5(6) . . . . ?
C65 C66 C67 O22 -0.5(15) . . . . ?
C75 C66 C67 O22 178.8(9) . . . . ?
C65 C66 C67 C68 179.3(9) . . . . ?
C75 C66 C67 C68 -1.4(14) . . . . ?
O22 C67 C68 C69 -3.4(14) . . . . ?
C66 C67 C68 C69 176.8(9) . . . . ?
O22 C67 C68 C73 179.1(9) . . . . ?
C66 C67 C68 C73 -0.7(14) . . . . ?
C73 C68 C69 C70 -4.5(15) . . . . ?
C67 C68 C69 C70 177.8(9) . . . . ?
C68 C69 C70 C71 2.9(17) . . . . ?
C69 C70 C71 C72 -1.3(18) . . . . ?
C70 C71 C72 C73 1.6(18) . . . . ?
C71 C72 C73 C68 -3.4(16) . . . . ?
C71 C72 C73 C74 177.3(10) . . . . ?
C69 C68 C73 C72 4.8(15) . . . . ?
C67 C68 C73 C72 -177.6(9) . . . . ?
C69 C68 C73 C74 -175.9(9) . . . . ?
C67 C68 C73 C74 1.7(14) . . . . ?
C72 C73 C74 O23 -1.7(15) . . . . ?
C68 C73 C74 O23 179.0(9) . . . . ?
C72 C73 C74 C75 178.7(9) . . . . ?
C68 C73 C74 C75 -0.5(14) . . . . ?
C65 C66 C75 C76 -1.2(14) . . . . ?
C67 C66 C75 C76 179.5(9) . . . . ?
C65 C66 C75 C74 -178.1(9) . . . . ?
C67 C66 C75 C74 2.5(14) . . . . ?
O23 C74 C75 C76 1.9(15) . . . . ?
C73 C74 C75 C76 -178.5(9) . . . . ?
O23 C74 C75 C66 178.9(9) . . . . ?
C73 C74 C75 C66 -1.5(14) . . . . ?
C66 C75 C76 C77 3.0(15) . . . . ?
C74 C75 C76 C77 -180.0(9) . . . . ?
C75 C76 C77 C64 -2.5(16) . . . . ?
O20 C64 C77 C76 -179.6(9) . . . . ?
C65 C64 C77 C76 0.3(15) . . . . ?
Ti3 O24 C78 C79 37(2) . . . . ?
Ti3 O24 C78 C80 -179.5(8) . . . . ?
Ti3 O26 C84 C85 -157.1(7) . . . . ?
Ti3 O26 C84 C86 76.8(11) . . . . ?
Ti3 O27 C87 C88 73.8(10) . . . . ?
Gd2 O27 C87 C88 -109.5(8) . . . . ?
Ti3 O27 C87 C89 -53.5(10) . . . . ?
Gd2 O27 C87 C89 123.1(7) . . . . ?
Ti4 O28 C90 C91 -141.2(11) . . . . ?
Ti4 O28 C90 C92 76.7(17) . . . . ?
Ti4 O29 C93 C95 4(3) . . . . ?
Ti4 O29 C93 C94 -132.6(16) . . . . ?
Ti4 O30 C96 C98 -92.0(15) . . . . ?
Ti4 O30 C96 C97 126.3(12) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1547950'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
#CCDC 1547950
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Weihui Fang'
_cambridge_user_crsid            wf250
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             wf016-5
_cambridge_data_id               DW_B2_0233
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT201_6                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          6 Report
RESPONSE: Two isopropyl ligands are modelled as disordered with two
components. The C atoms of these ligands are refined with isotropic ADPs.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H63 Cl2 Ho O15 Ti2, C3 H8 O'
_chemical_formula_sum            'C52 H71 Cl2 Ho O16 Ti2'
_chemical_formula_weight         1283.71

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'
Cl Cl 0.3639 0.7018 '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'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.4543(5)
_cell_length_b                   13.9595(3)
_cell_length_c                   21.5029(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.2507(10)
_cell_angle_gamma                90
_cell_volume                     5725.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9188
_cell_measurement_theta_min      3.92
_cell_measurement_theta_max      66.66

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.188
_shelx_estimated_absorpt_T_min   0.438
_shelx_estimated_absorpt_T_max   0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6063
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35329
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.409
_diffrn_reflns_theta_max         66.796
_diffrn_reflns_theta_full        66.796
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             9949
_reflns_number_gt                8180
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
Two isopropyl ligands are modelled as disordered with two components.
The C atoms of these ligands are refined with isotropic ADPs. The H atoms
associated with the two coordinated isopropane molecules (H1 and H2)
were located in a difference Fourier map then allowed to ride on their
parent atoms for the final cycles of refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+7.7541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9949
_refine_ls_number_parameters     674
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.068

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
Ho1 Ho 0.32022(2) 0.24387(2) 0.55516(2) 0.02934(8) Uani 1 1 d . . . . .
Ti1 Ti 0.26087(3) 0.36736(4) 0.66679(3) 0.02998(14) Uani 1 1 d . . . . .
Ti2 Ti 0.25015(3) 0.05236(4) 0.43728(3) 0.03105(14) Uani 1 1 d . . . . .
Cl1 Cl 0.24626(5) 0.36452(6) 0.45372(5) 0.0460(2) Uani 1 1 d . . . . .
Cl2 Cl 0.40425(5) 0.11980(6) 0.64528(5) 0.0478(2) Uani 1 1 d . . . . .
O1 O 0.17549(12) -0.03640(16) 0.44261(12) 0.0357(5) Uani 1 1 d . . . . .
O2 O 0.23517(11) 0.12372(14) 0.51419(11) 0.0284(5) Uani 1 1 d . . . . .
O3 O 0.02548(13) -0.06898(17) 0.58485(13) 0.0439(6) Uani 1 1 d . . . . .
O4 O 0.24741(12) 0.24519(14) 0.60940(11) 0.0308(5) Uani 1 1 d . . . . .
O5 O 0.30033(13) 0.49513(15) 0.69325(12) 0.0350(5) Uani 1 1 d . . . . .
O6 O 0.33651(11) 0.37209(14) 0.62847(11) 0.0297(5) Uani 1 1 d . . . . .
O7 O 0.42003(12) 0.32543(15) 0.56925(12) 0.0352(5) Uani 1 1 d . . . . .
O8 O 0.54586(14) 0.67044(17) 0.64367(15) 0.0501(7) Uani 1 1 d . . . . .
O9 O 0.19395(14) 0.41838(18) 0.56181(13) 0.0456(6) Uani 1 1 d . . . . .
H1 H 0.207816 0.401399 0.523698 0.068 Uiso 1 1 d R U . . .
O10 O 0.18750(14) 0.39150(17) 0.68274(13) 0.0429(6) Uani 1 1 d . . . . .
O11 O 0.31604(14) 0.30458(17) 0.74461(12) 0.0447(6) Uani 1 1 d . . . . .
O12 O 0.18313(13) 0.11289(18) 0.36696(12) 0.0447(6) Uani 1 1 d D . . . .
O13 O 0.32341(12) 0.14905(14) 0.46936(11) 0.0306(5) Uani 1 1 d . . . . .
O14 O 0.27605(13) -0.03112(16) 0.39047(12) 0.0419(6) Uani 1 1 d D . . . .
O15 O 0.31751(13) -0.03107(16) 0.53041(13) 0.0390(6) Uani 1 1 d . . . . .
H2 H 0.346952 0.005864 0.573571 0.058 Uiso 1 1 d R U . . .
O16 O 0.56650(19) 0.8198(3) 0.75748(18) 0.0813(10) Uani 1 1 d . . . . .
H16 H 0.560842 0.778672 0.726168 0.122 Uiso 1 1 d R U . . .
C1 C 0.0288(2) -0.2527(3) 0.3877(2) 0.0447(9) Uani 1 1 d . . . . .
H1A H 0.019709 -0.293929 0.349348 0.054 Uiso 1 1 calc R U . . .
C2 C 0.07839(19) -0.1806(2) 0.40485(19) 0.0387(8) Uani 1 1 d . . . . .
H2A H 0.103726 -0.172807 0.378727 0.046 Uiso 1 1 calc R U . . .
C3 C 0.09091(17) -0.1193(2) 0.46081(17) 0.0318(7) Uani 1 1 d . . . . .
C4 C 0.14227(17) -0.0409(2) 0.47740(16) 0.0297(7) Uani 1 1 d . . . . .
C5 C 0.15254(16) 0.0258(2) 0.53284(16) 0.0271(7) Uani 1 1 d . . . . .
C6 C 0.19779(16) 0.1040(2) 0.54725(16) 0.0256(6) Uani 1 1 d . . . . .
C7 C 0.20532(16) 0.1700(2) 0.60114(16) 0.0274(7) Uani 1 1 d . . . . .
C8 C 0.17160(18) 0.1533(2) 0.64133(17) 0.0348(8) Uani 1 1 d . . . . .
H8A H 0.178984 0.195136 0.678917 0.042 Uiso 1 1 calc R U . . .
C9 C 0.12667(18) 0.0751(2) 0.62699(17) 0.0353(8) Uani 1 1 d . . . . .
H9A H 0.103549 0.064263 0.654922 0.042 Uiso 1 1 calc R U . . .
C10 C 0.11533(17) 0.0134(2) 0.57290(16) 0.0295(7) Uani 1 1 d . . . . .
C11 C 0.06265(18) -0.0633(2) 0.55594(18) 0.0342(7) Uani 1 1 d . . . . .
C12 C 0.05343(17) -0.1313(2) 0.49917(18) 0.0330(7) Uani 1 1 d . . . . .
C13 C 0.00455(18) -0.2052(2) 0.48177(19) 0.0388(8) Uani 1 1 d . . . . .
H13A H -0.020451 -0.214489 0.508083 0.047 Uiso 1 1 calc R U . . .
C14 C -0.0074(2) -0.2648(2) 0.4261(2) 0.0446(9) Uani 1 1 d . . . . .
H14A H -0.041026 -0.314823 0.414180 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6001(2) 0.3725(3) 0.5488(2) 0.0460(9) Uani 1 1 d . . . . .
H15A H 0.618881 0.324079 0.531237 0.055 Uiso 1 1 calc R U . . .
C16 C 0.54139(18) 0.3536(3) 0.55752(19) 0.0384(8) Uani 1 1 d . . . . .
H16A H 0.519575 0.292542 0.545439 0.046 Uiso 1 1 calc R U . . .
C17 C 0.51423(17) 0.4240(2) 0.58393(16) 0.0310(7) Uani 1 1 d . . . . .
C18 C 0.45051(17) 0.4037(2) 0.59190(16) 0.0291(7) Uani 1 1 d . . . . .
C19 C 0.42678(16) 0.4738(2) 0.62589(16) 0.0275(7) Uani 1 1 d . . . . .
C20 C 0.37279(17) 0.4533(2) 0.64295(16) 0.0279(7) Uani 1 1 d . . . . .
C21 C 0.35228(17) 0.5210(2) 0.67986(16) 0.0298(7) Uani 1 1 d . . . . .
C22 C 0.38684(19) 0.6083(2) 0.69943(18) 0.0359(8) Uani 1 1 d . . . . .
H22A H 0.373820 0.653661 0.724322 0.043 Uiso 1 1 calc R U . . .
C23 C 0.44025(18) 0.6289(2) 0.68258(18) 0.0365(8) Uani 1 1 d . . . . .
H23A H 0.463229 0.689102 0.695997 0.044 Uiso 1 1 calc R U . . .
C24 C 0.46146(17) 0.5650(2) 0.64685(17) 0.0314(7) Uani 1 1 d . . . . .
C25 C 0.51935(18) 0.5899(2) 0.63167(18) 0.0355(8) Uani 1 1 d . . . . .
C26 C 0.54660(17) 0.5143(2) 0.60209(17) 0.0331(7) Uani 1 1 d . . . . .
C27 C 0.60542(18) 0.5319(3) 0.59222(18) 0.0388(8) Uani 1 1 d . . . . .
H27A H 0.627577 0.592822 0.603885 0.047 Uiso 1 1 calc R U . . .
C28 C 0.63169(19) 0.4617(3) 0.5657(2) 0.0436(9) Uani 1 1 d . . . . .
H28A H 0.671658 0.474501 0.558921 0.052 Uiso 1 1 calc R U . . .
C290 C 0.1131(3) 0.1507(4) 0.3283(3) 0.0566(17) Uiso 0.716(7) 1 d D . P A 1
H290 H 0.103724 0.186659 0.363325 0.068 Uiso 0.716(7) 1 calc R U P A 1
C300 C 0.1128(4) 0.2242(5) 0.2780(4) 0.099(3) Uiso 0.716(7) 1 d D . P A 1
H30A H 0.141895 0.278657 0.303887 0.148 Uiso 0.716(7) 1 calc R U P A 1
H30B H 0.064594 0.246007 0.248864 0.148 Uiso 0.716(7) 1 calc R U P A 1
H30C H 0.131501 0.196235 0.248238 0.148 Uiso 0.716(7) 1 calc R U P A 1
C310 C 0.0587(3) 0.0758(4) 0.3005(3) 0.069(2) Uiso 0.716(7) 1 d D . P A 1
H31A H 0.070180 0.030218 0.272592 0.104 Uiso 0.716(7) 1 calc R U P A 1
H31B H 0.013130 0.105414 0.270925 0.104 Uiso 0.716(7) 1 calc R U P A 1
H31C H 0.056493 0.042002 0.339366 0.104 Uiso 0.716(7) 1 calc R U P A 1
C291 C 0.1383(7) 0.1908(10) 0.3297(6) 0.072(5) Uiso 0.284(7) 1 d D . P A 2
H291 H 0.169924 0.246208 0.335134 0.087 Uiso 0.284(7) 1 calc R U P A 2
C301 C 0.1018(8) 0.1683(13) 0.2533(5) 0.079(6) Uiso 0.284(7) 1 d D . P A 2
H30D H 0.136228 0.166043 0.235223 0.119 Uiso 0.284(7) 1 calc R U P A 2
H30E H 0.066956 0.218032 0.228565 0.119 Uiso 0.284(7) 1 calc R U P A 2
H30F H 0.078393 0.106053 0.246091 0.119 Uiso 0.284(7) 1 calc R U P A 2
C311 C 0.0936(8) 0.2211(13) 0.3626(9) 0.094(7) Uiso 0.284(7) 1 d D . P A 2
H31D H 0.062883 0.167986 0.360747 0.141 Uiso 0.284(7) 1 calc R U P A 2
H31E H 0.064915 0.276170 0.337116 0.141 Uiso 0.284(7) 1 calc R U P A 2
H31F H 0.123435 0.238994 0.411413 0.141 Uiso 0.284(7) 1 calc R U P A 2
C320 C 0.2538(3) -0.0629(4) 0.3198(3) 0.0484(17) Uiso 0.707(10) 1 d D . P B 1
H320 H 0.240413 -0.004704 0.289299 0.058 Uiso 0.707(10) 1 calc R U P B 1
C330 C 0.3123(4) -0.1094(6) 0.3138(5) 0.086(3) Uiso 0.707(10) 1 d D . P B 1
H33A H 0.354544 -0.069847 0.337037 0.128 Uiso 0.707(10) 1 calc R U P B 1
H33B H 0.300408 -0.116783 0.264297 0.128 Uiso 0.707(10) 1 calc R U P B 1
H33C H 0.321026 -0.172584 0.336104 0.128 Uiso 0.707(10) 1 calc R U P B 1
C340 C 0.1888(3) -0.1237(5) 0.2972(4) 0.069(2) Uiso 0.707(10) 1 d D . P B 1
H34A H 0.198317 -0.176375 0.330480 0.103 Uiso 0.707(10) 1 calc R U P B 1
H34B H 0.175396 -0.149844 0.250518 0.103 Uiso 0.707(10) 1 calc R U P B 1
H34C H 0.150414 -0.084279 0.295992 0.103 Uiso 0.707(10) 1 calc R U P B 1
C321 C 0.2615(7) -0.1045(11) 0.3401(6) 0.080(6) Uiso 0.293(10) 1 d D . P B 2
H321 H 0.240190 -0.157121 0.355671 0.096 Uiso 0.293(10) 1 calc R U P B 2
C331 C 0.3250(7) -0.1478(11) 0.3419(8) 0.063(5) Uiso 0.293(10) 1 d D . P B 2
H33D H 0.358955 -0.097279 0.347588 0.095 Uiso 0.293(10) 1 calc R U P B 2
H33E H 0.312487 -0.182125 0.297967 0.095 Uiso 0.293(10) 1 calc R U P B 2
H33F H 0.345767 -0.192673 0.381146 0.095 Uiso 0.293(10) 1 calc R U P B 2
C341 C 0.2049(8) -0.0751(14) 0.2707(6) 0.100(8) Uiso 0.293(10) 1 d D . P B 2
H34D H 0.208066 -0.005989 0.264502 0.149 Uiso 0.293(10) 1 calc R U P B 2
H34E H 0.159168 -0.090061 0.268219 0.149 Uiso 0.293(10) 1 calc R U P B 2
H34F H 0.210111 -0.109679 0.233744 0.149 Uiso 0.293(10) 1 calc R U P B 2
C35 C 0.3502(2) -0.1240(3) 0.5350(2) 0.0523(10) Uani 1 1 d . . . . .
H35A H 0.359399 -0.129838 0.493545 0.063 Uiso 1 1 calc R U . . .
C36 C 0.2984(2) -0.2002(3) 0.5283(3) 0.0647(13) Uani 1 1 d . . . . .
H36A H 0.256738 -0.194248 0.482834 0.097 Uiso 1 1 calc R U . . .
H36B H 0.284882 -0.192919 0.565799 0.097 Uiso 1 1 calc R U . . .
H36C H 0.319666 -0.263413 0.531764 0.097 Uiso 1 1 calc R U . . .
C37 C 0.4187(2) -0.1305(3) 0.5984(3) 0.0706(14) Uani 1 1 d . . . . .
H37A H 0.447868 -0.075631 0.600073 0.106 Uiso 1 1 calc R U . . .
H37B H 0.442319 -0.190019 0.597081 0.106 Uiso 1 1 calc R U . . .
H37C H 0.411218 -0.130297 0.640097 0.106 Uiso 1 1 calc R U . . .
C38 C 0.3689(2) 0.1762(3) 0.43912(19) 0.0404(9) Uani 1 1 d . . . . .
H38A H 0.390309 0.239421 0.459690 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3266(2) 0.1899(3) 0.3611(2) 0.0568(12) Uani 1 1 d . . . . .
H39A H 0.288240 0.234901 0.351511 0.085 Uiso 1 1 calc R U . . .
H39B H 0.307309 0.128186 0.338930 0.085 Uiso 1 1 calc R U . . .
H39C H 0.356984 0.215562 0.342133 0.085 Uiso 1 1 calc R U . . .
C40 C 0.4271(2) 0.1053(3) 0.4600(3) 0.0685(14) Uani 1 1 d . . . . .
H40A H 0.452276 0.101084 0.511179 0.103 Uiso 1 1 calc R U . . .
H40B H 0.459520 0.125948 0.442121 0.103 Uiso 1 1 calc R U . . .
H40C H 0.407768 0.042373 0.440570 0.103 Uiso 1 1 calc R U . . .
C41 C 0.1456(2) 0.4975(3) 0.5380(2) 0.0483(10) Uani 1 1 d . . . . .
H41A H 0.134487 0.516239 0.576716 0.058 Uiso 1 1 calc R U . . .
C42 C 0.0785(2) 0.4661(4) 0.4762(3) 0.0724(14) Uani 1 1 d . . . . .
H42A H 0.058421 0.411893 0.489856 0.109 Uiso 1 1 calc R U . . .
H42B H 0.088407 0.446769 0.437837 0.109 Uiso 1 1 calc R U . . .
H42C H 0.045006 0.519417 0.460819 0.109 Uiso 1 1 calc R U . . .
C43 C 0.1796(3) 0.5820(3) 0.5219(2) 0.0648(12) Uani 1 1 d . . . . .
H43A H 0.223307 0.598292 0.563339 0.097 Uiso 1 1 calc R U . . .
H43B H 0.147709 0.637000 0.508525 0.097 Uiso 1 1 calc R U . . .
H43C H 0.189901 0.565608 0.483187 0.097 Uiso 1 1 calc R U . . .
C44 C 0.1750(3) 0.4384(4) 0.7347(3) 0.0786(16) Uani 1 1 d . . . . .
H44A H 0.194486 0.503928 0.736273 0.094 Uiso 1 1 calc R U . . .
C45 C 0.2130(3) 0.4066(5) 0.8036(3) 0.096(2) Uani 1 1 d . . . . .
H45A H 0.263085 0.405159 0.816222 0.144 Uiso 1 1 calc R U . . .
H45B H 0.197427 0.342096 0.807931 0.144 Uiso 1 1 calc R U . . .
H45C H 0.205249 0.450323 0.835048 0.144 Uiso 1 1 calc R U . . .
C46 C 0.0989(2) 0.4567(4) 0.7075(3) 0.0679(14) Uani 1 1 d . . . . .
H46A H 0.080057 0.484314 0.660442 0.102 Uiso 1 1 calc R U . . .
H46B H 0.091533 0.501655 0.738545 0.102 Uiso 1 1 calc R U . . .
H46C H 0.074715 0.396355 0.705496 0.102 Uiso 1 1 calc R U . . .
C47 C 0.3558(2) 0.2234(3) 0.7796(2) 0.0537(11) Uani 1 1 d . . . . .
H47A H 0.340922 0.168388 0.746094 0.064 Uiso 1 1 calc R U . . .
C48 C 0.4319(3) 0.2422(4) 0.8031(3) 0.0772(15) Uani 1 1 d . . . . .
H48A H 0.438897 0.261528 0.762937 0.116 Uiso 1 1 calc R U . . .
H48B H 0.458827 0.183742 0.823775 0.116 Uiso 1 1 calc R U . . .
H48C H 0.447986 0.293471 0.838109 0.116 Uiso 1 1 calc R U . . .
C49 C 0.3392(3) 0.1995(4) 0.8393(3) 0.0842(17) Uani 1 1 d . . . . .
H49A H 0.289280 0.184143 0.820449 0.126 Uiso 1 1 calc R U . . .
H49B H 0.350453 0.254586 0.870834 0.126 Uiso 1 1 calc R U . . .
H49C H 0.367242 0.144155 0.865176 0.126 Uiso 1 1 calc R U . . .
C50 C 0.6050(3) 0.9055(4) 0.7635(3) 0.0738(14) Uani 1 1 d . . . . .
H50A H 0.601164 0.921389 0.716545 0.089 Uiso 1 1 calc R U . . .
C51 C 0.6806(3) 0.8926(5) 0.8138(3) 0.101(2) Uani 1 1 d . . . . .
H51A H 0.700827 0.842895 0.796330 0.151 Uiso 1 1 calc R U . . .
H51B H 0.685032 0.873467 0.859461 0.151 Uiso 1 1 calc R U . . .
H51C H 0.705594 0.953117 0.818531 0.151 Uiso 1 1 calc R U . . .
C52 C 0.5742(3) 0.9820(5) 0.7846(4) 0.116(2) Uani 1 1 d . . . . .
H52A H 0.523801 0.985090 0.752837 0.174 Uiso 1 1 calc R U . . .
H52B H 0.596218 1.042811 0.782932 0.174 Uiso 1 1 calc R U . . .
H52C H 0.581463 0.970428 0.832401 0.174 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ho1 O13 2.297(2) . ?
Ho1 O6 2.304(2) . ?
Ho1 O7 2.319(2) . ?
Ho1 O2 2.334(2) . ?
Ho1 O4 2.339(2) . ?
Ho1 Cl2 2.6087(9) . ?
Ho1 Cl1 2.6349(9) . ?
Ho1 Ti2 3.5132(6) . ?
Ho1 Ti1 3.6267(6) . ?
Ti1 O11 1.776(2) . ?
Ti1 O10 1.790(2) . ?
Ti1 O5 1.944(2) . ?
Ti1 O4 2.047(2) . ?
Ti1 O6 2.131(2) . ?
Ti1 O9 2.167(2) . ?
Ti2 O12 1.754(2) . ?
Ti2 O14 1.787(2) . ?
Ti2 O13 1.943(2) . ?
Ti2 O1 2.069(2) . ?
Ti2 O2 2.078(2) . ?
Ti2 O15 2.192(2) . ?
O1 C4 1.249(4) . ?
O2 C6 1.321(4) . ?
O3 C11 1.218(4) . ?
O4 C7 1.343(4) . ?
O5 C21 1.323(4) . ?
O6 C20 1.329(4) . ?
O7 C18 1.251(4) . ?
O8 C25 1.233(4) . ?
O9 C41 1.439(4) . ?
O9 H1 1.0196 . ?
O10 C44 1.422(5) . ?
O11 C47 1.410(5) . ?
O12 C291 1.430(9) . ?
O12 C290 1.443(5) . ?
O13 C38 1.449(4) . ?
O14 C321 1.418(9) . ?
O14 C320 1.438(5) . ?
O15 C35 1.457(4) . ?
O15 H2 0.9946 . ?
O16 C50 1.426(6) . ?
O16 H16 0.8500 . ?
C1 C14 1.379(5) . ?
C1 C2 1.387(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.399(5) . ?
C2 H2A 0.9500 . ?
C3 C12 1.401(5) . ?
C3 C4 1.476(4) . ?
C4 C5 1.447(4) . ?
C5 C6 1.398(4) . ?
C5 C10 1.428(4) . ?
C6 C7 1.430(4) . ?
C7 C8 1.377(4) . ?
C8 C9 1.394(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.376(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.476(4) . ?
C11 C12 1.487(5) . ?
C12 C13 1.394(5) . ?
C13 C14 1.382(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(5) . ?
C15 C28 1.384(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(5) . ?
C16 H16A 0.9500 . ?
C17 C26 1.406(5) . ?
C17 C18 1.481(4) . ?
C18 C19 1.446(4) . ?
C19 C20 1.395(4) . ?
C19 C24 1.439(4) . ?
C20 C21 1.427(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.381(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.383(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.463(5) . ?
C25 C26 1.483(5) . ?
C26 C27 1.394(5) . ?
C27 C28 1.378(5) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C290 C310 1.476(6) . ?
C290 C300 1.487(7) . ?
C290 H290 1.0000 . ?
C300 H30A 0.9800 . ?
C300 H30B 0.9800 . ?
C300 H30C 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C291 C311 1.489(9) . ?
C291 C301 1.494(9) . ?
C291 H291 1.0000 . ?
C301 H30D 0.9800 . ?
C301 H30E 0.9800 . ?
C301 H30F 0.9800 . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C320 C330 1.472(6) . ?
C320 C340 1.510(6) . ?
C320 H320 1.0000 . ?
C330 H33A 0.9800 . ?
C330 H33B 0.9800 . ?
C330 H33C 0.9800 . ?
C340 H34A 0.9800 . ?
C340 H34B 0.9800 . ?
C340 H34C 0.9800 . ?
C321 C331 1.475(9) . ?
C321 C341 1.487(9) . ?
C321 H321 1.0000 . ?
C331 H33D 0.9800 . ?
C331 H33E 0.9800 . ?
C331 H33F 0.9800 . ?
C341 H34D 0.9800 . ?
C341 H34E 0.9800 . ?
C341 H34F 0.9800 . ?
C35 C37 1.481(6) . ?
C35 C36 1.496(6) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.492(6) . ?
C38 C39 1.510(5) . ?
C38 H38A 1.0000 . ?
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 C43 1.508(6) . ?
C41 C42 1.510(6) . ?
C41 H41A 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.397(7) . ?
C44 C46 1.484(6) . ?
C44 H44A 1.0000 . ?
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 1.495(7) . ?
C47 C49 1.519(6) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.434(8) . ?
C50 C51 1.492(7) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

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
O13 Ho1 O6 161.16(7) . . ?
O13 Ho1 O7 91.29(8) . . ?
O6 Ho1 O7 71.79(8) . . ?
O13 Ho1 O2 65.69(7) . . ?
O6 Ho1 O2 131.62(7) . . ?
O7 Ho1 O2 156.57(7) . . ?
O13 Ho1 O4 132.64(7) . . ?
O6 Ho1 O4 65.12(7) . . ?
O7 Ho1 O4 135.94(7) . . ?
O2 Ho1 O4 66.96(7) . . ?
O13 Ho1 Cl2 87.10(6) . . ?
O6 Ho1 Cl2 99.84(6) . . ?
O7 Ho1 Cl2 86.92(6) . . ?
O2 Ho1 Cl2 87.61(6) . . ?
O4 Ho1 Cl2 91.55(6) . . ?
O13 Ho1 Cl1 86.07(6) . . ?
O6 Ho1 Cl1 85.13(6) . . ?
O7 Ho1 Cl1 87.96(6) . . ?
O2 Ho1 Cl1 94.38(6) . . ?
O4 Ho1 Cl1 96.96(6) . . ?
Cl2 Ho1 Cl1 171.37(3) . . ?
O13 Ho1 Ti2 30.93(5) . . ?
O6 Ho1 Ti2 164.96(6) . . ?
O7 Ho1 Ti2 122.15(6) . . ?
O2 Ho1 Ti2 34.76(5) . . ?
O4 Ho1 Ti2 101.71(5) . . ?
Cl2 Ho1 Ti2 87.28(2) . . ?
Cl1 Ho1 Ti2 89.57(2) . . ?
O13 Ho1 Ti1 162.57(6) . . ?
O6 Ho1 Ti1 33.59(5) . . ?
O7 Ho1 Ti1 105.26(5) . . ?
O2 Ho1 Ti1 98.09(5) . . ?
O4 Ho1 Ti1 31.69(5) . . ?
Cl2 Ho1 Ti1 99.01(2) . . ?
Cl1 Ho1 Ti1 89.04(2) . . ?
Ti2 Ho1 Ti1 132.478(15) . . ?
O11 Ti1 O10 100.22(12) . . ?
O11 Ti1 O5 99.43(11) . . ?
O10 Ti1 O5 94.27(10) . . ?
O11 Ti1 O4 90.35(10) . . ?
O10 Ti1 O4 112.26(10) . . ?
O5 Ti1 O4 149.68(9) . . ?
O11 Ti1 O6 94.74(11) . . ?
O10 Ti1 O6 163.85(10) . . ?
O5 Ti1 O6 77.18(8) . . ?
O4 Ti1 O6 73.44(8) . . ?
O11 Ti1 O9 168.90(11) . . ?
O10 Ti1 O9 85.21(11) . . ?
O5 Ti1 O9 89.73(10) . . ?
O4 Ti1 O9 78.61(9) . . ?
O6 Ti1 O9 81.12(9) . . ?
O11 Ti1 Ho1 96.00(8) . . ?
O10 Ti1 Ho1 145.33(8) . . ?
O5 Ti1 Ho1 113.07(7) . . ?
O4 Ti1 Ho1 36.89(6) . . ?
O6 Ti1 Ho1 36.73(5) . . ?
O9 Ti1 Ho1 74.50(6) . . ?
O12 Ti2 O14 99.92(12) . . ?
O12 Ti2 O13 100.49(11) . . ?
O14 Ti2 O13 104.09(10) . . ?
O12 Ti2 O1 89.22(11) . . ?
O14 Ti2 O1 95.10(10) . . ?
O13 Ti2 O1 156.51(9) . . ?
O12 Ti2 O2 95.20(10) . . ?
O14 Ti2 O2 164.25(11) . . ?
O13 Ti2 O2 77.24(8) . . ?
O1 Ti2 O2 80.63(8) . . ?
O12 Ti2 O15 168.75(11) . . ?
O14 Ti2 O15 85.59(11) . . ?
O13 Ti2 O15 87.54(9) . . ?
O1 Ti2 O15 80.48(9) . . ?
O2 Ti2 O15 78.76(9) . . ?
O12 Ti2 Ho1 99.58(8) . . ?
O14 Ti2 Ho1 139.65(8) . . ?
O13 Ti2 Ho1 37.43(6) . . ?
O1 Ti2 Ho1 120.13(6) . . ?
O2 Ti2 Ho1 39.82(6) . . ?
O15 Ti2 Ho1 81.94(6) . . ?
C4 O1 Ti2 137.0(2) . . ?
C6 O2 Ti2 132.97(18) . . ?
C6 O2 Ho1 120.56(18) . . ?
Ti2 O2 Ho1 105.42(9) . . ?
C7 O4 Ti1 129.21(19) . . ?
C7 O4 Ho1 119.36(18) . . ?
Ti1 O4 Ho1 111.42(9) . . ?
C21 O5 Ti1 118.97(19) . . ?
C20 O6 Ti1 113.82(18) . . ?
C20 O6 Ho1 135.41(19) . . ?
Ti1 O6 Ho1 109.68(9) . . ?
C18 O7 Ho1 140.0(2) . . ?
C41 O9 Ti1 130.4(2) . . ?
C41 O9 H1 108.7 . . ?
Ti1 O9 H1 117.6 . . ?
C44 O10 Ti1 137.4(3) . . ?
C47 O11 Ti1 151.4(2) . . ?
C291 O12 Ti2 157.7(6) . . ?
C290 O12 Ti2 154.1(3) . . ?
C38 O13 Ti2 128.59(19) . . ?
C38 O13 Ho1 118.92(18) . . ?
Ti2 O13 Ho1 111.64(9) . . ?
C321 O14 Ti2 152.3(6) . . ?
C320 O14 Ti2 139.2(3) . . ?
C35 O15 Ti2 129.1(2) . . ?
C35 O15 H2 108.6 . . ?
Ti2 O15 H2 116.6 . . ?
C50 O16 H16 120.4 . . ?
C14 C1 C2 120.3(3) . . ?
C14 C1 H1A 119.9 . . ?
C2 C1 H1A 119.9 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C12 119.8(3) . . ?
C2 C3 C4 119.3(3) . . ?
C12 C3 C4 120.9(3) . . ?
O1 C4 C5 123.2(3) . . ?
O1 C4 C3 117.4(3) . . ?
C5 C4 C3 119.4(3) . . ?
C6 C5 C10 119.0(3) . . ?
C6 C5 C4 120.9(3) . . ?
C10 C5 C4 120.2(3) . . ?
O2 C6 C5 125.0(3) . . ?
O2 C6 C7 115.5(3) . . ?
C5 C6 C7 119.5(3) . . ?
O4 C7 C8 124.3(3) . . ?
O4 C7 C6 115.5(3) . . ?
C8 C7 C6 120.2(3) . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C5 120.2(3) . . ?
C9 C10 C11 118.8(3) . . ?
C5 C10 C11 121.0(3) . . ?
O3 C11 C10 121.8(3) . . ?
O3 C11 C12 120.4(3) . . ?
C10 C11 C12 117.7(3) . . ?
C13 C12 C3 119.7(3) . . ?
C13 C12 C11 119.6(3) . . ?
C3 C12 C11 120.7(3) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C1 C14 C13 120.8(3) . . ?
C1 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C16 C15 C28 120.3(4) . . ?
C16 C15 H15A 119.9 . . ?
C28 C15 H15A 119.9 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C26 120.1(3) . . ?
C16 C17 C18 119.6(3) . . ?
C26 C17 C18 120.3(3) . . ?
O7 C18 C19 123.0(3) . . ?
O7 C18 C17 117.9(3) . . ?
C19 C18 C17 119.1(3) . . ?
C20 C19 C24 118.1(3) . . ?
C20 C19 C18 121.4(3) . . ?
C24 C19 C18 120.4(3) . . ?
O6 C20 C19 125.5(3) . . ?
O6 C20 C21 113.5(3) . . ?
C19 C20 C21 121.0(3) . . ?
O5 C21 C22 124.1(3) . . ?
O5 C21 C20 116.4(3) . . ?
C22 C21 C20 119.5(3) . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 122.3(3) . . ?
C22 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C23 C24 C19 119.3(3) . . ?
C23 C24 C25 120.0(3) . . ?
C19 C24 C25 120.7(3) . . ?
O8 C25 C24 121.8(3) . . ?
O8 C25 C26 120.3(3) . . ?
C24 C25 C26 117.9(3) . . ?
C27 C26 C17 118.8(3) . . ?
C27 C26 C25 120.1(3) . . ?
C17 C26 C25 121.0(3) . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C15 120.3(3) . . ?
C27 C28 H28A 119.9 . . ?
C15 C28 H28A 119.9 . . ?
O12 C290 C310 113.4(5) . . ?
O12 C290 C300 109.2(5) . . ?
C310 C290 C300 117.0(5) . . ?
O12 C290 H290 105.4 . . ?
C310 C290 H290 105.4 . . ?
C300 C290 H290 105.4 . . ?
C290 C300 H30A 109.5 . . ?
C290 C300 H30B 109.5 . . ?
H30A C300 H30B 109.5 . . ?
C290 C300 H30C 109.5 . . ?
H30A C300 H30C 109.5 . . ?
H30B C300 H30C 109.5 . . ?
C290 C310 H31A 109.5 . . ?
C290 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C290 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
O12 C291 C311 111.4(9) . . ?
O12 C291 C301 109.6(9) . . ?
C311 C291 C301 117.0(9) . . ?
O12 C291 H291 106.0 . . ?
C311 C291 H291 106.0 . . ?
C301 C291 H291 106.0 . . ?
C291 C301 H30D 109.5 . . ?
C291 C301 H30E 109.5 . . ?
H30D C301 H30E 109.5 . . ?
C291 C301 H30F 109.5 . . ?
H30D C301 H30F 109.5 . . ?
H30E C301 H30F 109.5 . . ?
C291 C311 H31D 109.5 . . ?
C291 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
C291 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
O14 C320 C330 110.2(5) . . ?
O14 C320 C340 108.9(4) . . ?
C330 C320 C340 115.0(5) . . ?
O14 C320 H320 107.5 . . ?
C330 C320 H320 107.5 . . ?
C340 C320 H320 107.5 . . ?
C320 C330 H33A 109.5 . . ?
C320 C330 H33B 109.5 . . ?
H33A C330 H33B 109.5 . . ?
C320 C330 H33C 109.5 . . ?
H33A C330 H33C 109.5 . . ?
H33B C330 H33C 109.5 . . ?
C320 C340 H34A 109.5 . . ?
C320 C340 H34B 109.5 . . ?
H34A C340 H34B 109.5 . . ?
C320 C340 H34C 109.5 . . ?
H34A C340 H34C 109.5 . . ?
H34B C340 H34C 109.5 . . ?
O14 C321 C331 113.5(9) . . ?
O14 C321 C341 111.0(9) . . ?
C331 C321 C341 117.3(10) . . ?
O14 C321 H321 104.5 . . ?
C331 C321 H321 104.5 . . ?
C341 C321 H321 104.5 . . ?
C321 C331 H33D 109.5 . . ?
C321 C331 H33E 109.5 . . ?
H33D C331 H33E 109.5 . . ?
C321 C331 H33F 109.5 . . ?
H33D C331 H33F 109.5 . . ?
H33E C331 H33F 109.5 . . ?
C321 C341 H34D 109.5 . . ?
C321 C341 H34E 109.5 . . ?
H34D C341 H34E 109.5 . . ?
C321 C341 H34F 109.5 . . ?
H34D C341 H34F 109.5 . . ?
H34E C341 H34F 109.5 . . ?
O15 C35 C37 111.1(3) . . ?
O15 C35 C36 108.3(3) . . ?
C37 C35 C36 115.1(4) . . ?
O15 C35 H35A 107.3 . . ?
C37 C35 H35A 107.3 . . ?
C36 C35 H35A 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O13 C38 C40 109.5(3) . . ?
O13 C38 C39 110.3(3) . . ?
C40 C38 C39 114.4(4) . . ?
O13 C38 H38A 107.5 . . ?
C40 C38 H38A 107.5 . . ?
C39 C38 H38A 107.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O9 C41 C43 109.7(3) . . ?
O9 C41 C42 109.4(3) . . ?
C43 C41 C42 113.0(4) . . ?
O9 C41 H41A 108.2 . . ?
C43 C41 H41A 108.2 . . ?
C42 C41 H41A 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 O10 117.3(5) . . ?
C45 C44 C46 118.4(5) . . ?
O10 C44 C46 109.8(4) . . ?
C45 C44 H44A 102.8 . . ?
O10 C44 H44A 102.8 . . ?
C46 C44 H44A 102.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O11 C47 C48 109.9(4) . . ?
O11 C47 C49 108.0(4) . . ?
C48 C47 C49 113.2(4) . . ?
O11 C47 H47A 108.5 . . ?
C48 C47 H47A 108.5 . . ?
C49 C47 H47A 108.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O16 C50 C52 108.8(5) . . ?
O16 C50 C51 110.9(5) . . ?
C52 C50 C51 111.5(5) . . ?
O16 C50 H50A 108.5 . . ?
C52 C50 H50A 108.5 . . ?
C51 C50 H50A 108.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Ti1 O10 C44 57.3(5) . . . . ?
O5 Ti1 O10 C44 -43.1(4) . . . . ?
O4 Ti1 O10 C44 152.0(4) . . . . ?
O6 Ti1 O10 C44 -100.2(5) . . . . ?
O9 Ti1 O10 C44 -132.4(4) . . . . ?
Ho1 Ti1 O10 C44 173.9(4) . . . . ?
O10 Ti1 O11 C47 124.1(5) . . . . ?
O5 Ti1 O11 C47 -139.8(5) . . . . ?
O4 Ti1 O11 C47 11.4(6) . . . . ?
O6 Ti1 O11 C47 -62.0(6) . . . . ?
O9 Ti1 O11 C47 5.5(10) . . . . ?
Ho1 Ti1 O11 C47 -25.2(6) . . . . ?
O14 Ti2 O12 C291 -150.1(17) . . . . ?
O13 Ti2 O12 C291 -43.6(17) . . . . ?
O1 Ti2 O12 C291 114.9(17) . . . . ?
O2 Ti2 O12 C291 34.3(17) . . . . ?
O15 Ti2 O12 C291 91.3(18) . . . . ?
Ho1 Ti2 O12 C291 -5.6(17) . . . . ?
O14 Ti2 O12 C290 128.6(7) . . . . ?
O13 Ti2 O12 C290 -124.9(7) . . . . ?
O1 Ti2 O12 C290 33.6(7) . . . . ?
O2 Ti2 O12 C290 -46.9(7) . . . . ?
O15 Ti2 O12 C290 10.0(10) . . . . ?
Ho1 Ti2 O12 C290 -86.9(7) . . . . ?
O12 Ti2 O14 C321 -54.0(15) . . . . ?
O13 Ti2 O14 C321 -157.6(15) . . . . ?
O1 Ti2 O14 C321 36.1(15) . . . . ?
O2 Ti2 O14 C321 109.5(16) . . . . ?
O15 Ti2 O14 C321 116.1(15) . . . . ?
Ho1 Ti2 O14 C321 -171.8(15) . . . . ?
O12 Ti2 O14 C320 -7.6(4) . . . . ?
O13 Ti2 O14 C320 -111.1(4) . . . . ?
O1 Ti2 O14 C320 82.5(4) . . . . ?
O2 Ti2 O14 C320 155.9(4) . . . . ?
O15 Ti2 O14 C320 162.5(4) . . . . ?
Ho1 Ti2 O14 C320 -125.4(4) . . . . ?
C14 C1 C2 C3 -0.8(6) . . . . ?
C1 C2 C3 C12 0.2(5) . . . . ?
C1 C2 C3 C4 -178.2(3) . . . . ?
Ti2 O1 C4 C5 -2.3(5) . . . . ?
Ti2 O1 C4 C3 178.4(2) . . . . ?
C2 C3 C4 O1 -4.1(5) . . . . ?
C12 C3 C4 O1 177.6(3) . . . . ?
C2 C3 C4 C5 176.7(3) . . . . ?
C12 C3 C4 C5 -1.7(5) . . . . ?
O1 C4 C5 C6 4.5(5) . . . . ?
C3 C4 C5 C6 -176.3(3) . . . . ?
O1 C4 C5 C10 -176.7(3) . . . . ?
C3 C4 C5 C10 2.5(5) . . . . ?
Ti2 O2 C6 C5 -4.6(5) . . . . ?
Ho1 O2 C6 C5 -171.0(2) . . . . ?
Ti2 O2 C6 C7 176.0(2) . . . . ?
Ho1 O2 C6 C7 9.5(3) . . . . ?
C10 C5 C6 O2 -180.0(3) . . . . ?
C4 C5 C6 O2 -1.1(5) . . . . ?
C10 C5 C6 C7 -0.5(4) . . . . ?
C4 C5 C6 C7 178.3(3) . . . . ?
Ti1 O4 C7 C8 -12.7(5) . . . . ?
Ho1 O4 C7 C8 165.8(3) . . . . ?
Ti1 O4 C7 C6 168.5(2) . . . . ?
Ho1 O4 C7 C6 -13.0(3) . . . . ?
O2 C6 C7 O4 2.3(4) . . . . ?
C5 C6 C7 O4 -177.2(3) . . . . ?
O2 C6 C7 C8 -176.5(3) . . . . ?
C5 C6 C7 C8 4.0(5) . . . . ?
O4 C7 C8 C9 177.4(3) . . . . ?
C6 C7 C8 C9 -3.8(5) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C8 C9 C10 C5 3.3(5) . . . . ?
C8 C9 C10 C11 -174.7(3) . . . . ?
C6 C5 C10 C9 -3.1(5) . . . . ?
C4 C5 C10 C9 178.1(3) . . . . ?
C6 C5 C10 C11 174.9(3) . . . . ?
C4 C5 C10 C11 -3.9(5) . . . . ?
C9 C10 C11 O3 5.6(5) . . . . ?
C5 C10 C11 O3 -172.5(3) . . . . ?
C9 C10 C11 C12 -177.6(3) . . . . ?
C5 C10 C11 C12 4.3(5) . . . . ?
C2 C3 C12 C13 0.8(5) . . . . ?
C4 C3 C12 C13 179.1(3) . . . . ?
C2 C3 C12 C11 -176.1(3) . . . . ?
C4 C3 C12 C11 2.2(5) . . . . ?
O3 C11 C12 C13 -3.6(5) . . . . ?
C10 C11 C12 C13 179.6(3) . . . . ?
O3 C11 C12 C3 173.4(3) . . . . ?
C10 C11 C12 C3 -3.5(5) . . . . ?
C3 C12 C13 C14 -1.1(5) . . . . ?
C11 C12 C13 C14 175.9(3) . . . . ?
C2 C1 C14 C13 0.5(6) . . . . ?
C12 C13 C14 C1 0.5(6) . . . . ?
C28 C15 C16 C17 -0.7(6) . . . . ?
C15 C16 C17 C26 -0.2(5) . . . . ?
C15 C16 C17 C18 178.9(3) . . . . ?
Ho1 O7 C18 C19 5.1(5) . . . . ?
Ho1 O7 C18 C17 -175.7(2) . . . . ?
C16 C17 C18 O7 -5.4(5) . . . . ?
C26 C17 C18 O7 173.7(3) . . . . ?
C16 C17 C18 C19 173.8(3) . . . . ?
C26 C17 C18 C19 -7.0(4) . . . . ?
O7 C18 C19 C20 7.7(5) . . . . ?
C17 C18 C19 C20 -171.5(3) . . . . ?
O7 C18 C19 C24 -176.1(3) . . . . ?
C17 C18 C19 C24 4.7(4) . . . . ?
Ti1 O6 C20 C19 177.9(2) . . . . ?
Ho1 O6 C20 C19 -15.6(5) . . . . ?
Ti1 O6 C20 C21 -1.3(3) . . . . ?
Ho1 O6 C20 C21 165.2(2) . . . . ?
C24 C19 C20 O6 -178.8(3) . . . . ?
C18 C19 C20 O6 -2.5(5) . . . . ?
C24 C19 C20 C21 0.3(4) . . . . ?
C18 C19 C20 C21 176.6(3) . . . . ?
Ti1 O5 C21 C22 -176.6(3) . . . . ?
Ti1 O5 C21 C20 3.4(4) . . . . ?
O6 C20 C21 O5 -1.2(4) . . . . ?
C19 C20 C21 O5 179.6(3) . . . . ?
O6 C20 C21 C22 178.8(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
O5 C21 C22 C23 -179.6(3) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C19 0.4(5) . . . . ?
C22 C23 C24 C25 -178.7(3) . . . . ?
C20 C19 C24 C23 -0.3(5) . . . . ?
C18 C19 C24 C23 -176.6(3) . . . . ?
C20 C19 C24 C25 178.8(3) . . . . ?
C18 C19 C24 C25 2.5(5) . . . . ?
C23 C24 C25 O8 -7.3(5) . . . . ?
C19 C24 C25 O8 173.7(3) . . . . ?
C23 C24 C25 C26 171.8(3) . . . . ?
C19 C24 C25 C26 -7.3(5) . . . . ?
C16 C17 C26 C27 0.8(5) . . . . ?
C18 C17 C26 C27 -178.3(3) . . . . ?
C16 C17 C26 C25 -178.8(3) . . . . ?
C18 C17 C26 C25 2.0(5) . . . . ?
O8 C25 C26 C27 4.5(5) . . . . ?
C24 C25 C26 C27 -174.6(3) . . . . ?
O8 C25 C26 C17 -175.9(3) . . . . ?
C24 C25 C26 C17 5.0(5) . . . . ?
C17 C26 C27 C28 -0.5(5) . . . . ?
C25 C26 C27 C28 179.1(3) . . . . ?
C26 C27 C28 C15 -0.3(6) . . . . ?
C16 C15 C28 C27 1.0(6) . . . . ?
Ti2 O12 C290 C310 -65.9(9) . . . . ?
Ti2 O12 C290 C300 161.7(6) . . . . ?
Ti2 O12 C291 C311 -64(2) . . . . ?
Ti2 O12 C291 C301 165.4(11) . . . . ?
Ti2 O14 C320 C330 159.7(4) . . . . ?
Ti2 O14 C320 C340 -73.3(6) . . . . ?
Ti2 O14 C321 C331 -171.2(10) . . . . ?
Ti2 O14 C321 C341 54(2) . . . . ?
Ti2 O15 C35 C37 147.1(3) . . . . ?
Ti2 O15 C35 C36 -85.5(4) . . . . ?
Ti2 O13 C38 C40 -79.6(4) . . . . ?
Ho1 O13 C38 C40 111.8(3) . . . . ?
Ti2 O13 C38 C39 47.1(4) . . . . ?
Ho1 O13 C38 C39 -121.4(3) . . . . ?
Ti1 O9 C41 C43 99.6(4) . . . . ?
Ti1 O9 C41 C42 -136.0(3) . . . . ?
Ti1 O10 C44 C45 -56.6(8) . . . . ?
Ti1 O10 C44 C46 164.4(3) . . . . ?
Ti1 O11 C47 C48 101.2(6) . . . . ?
Ti1 O11 C47 C49 -134.9(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O16 H16 O8 0.85 2.24 3.088(4) 180.0 . yes



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1547949'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
#CCDC 1547949
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Weihui Fang'
_cambridge_user_crsid            wf250
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             wf048-4-Dy
_cambridge_data_id               DW_B2_0247
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_THETM01_5                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The data show a rapid drop off in intensity, falling below 3sigma(I)
around 1.05 angstrom. For refinement, the data are truncated to 0.95 angstrom,
with ca 60% observed at the 2sigma(I) level to that resolution.
;
_vrf_PLAT220_5                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        8.0 Ratio 
RESPONSE: It may be possible to model some of the coordinated isopropyl
molecules with split-atom sites. It was considered that this would add little
to the model, so it was not implemented. The resulting range of Ueq values
gives rise to this alert.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H63 Cl2 Dy O15 Ti2'
_chemical_formula_sum            'C49 H63 Cl2 Dy O15 Ti2'
_chemical_formula_weight         1221.19

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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4836(6)
_cell_length_b                   15.5960(6)
_cell_length_c                   22.9117(9)
_cell_angle_alpha                84.978(3)
_cell_angle_beta                 79.409(3)
_cell_angle_gamma                86.553(3)
_cell_volume                     5412.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6561
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      66.01

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             2484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    11.159
_shelx_estimated_absorpt_T_min   0.285
_shelx_estimated_absorpt_T_max   0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_special_details           
;
The data show a rapid drop off in intensity, falling below 3sigma(I) around
1.05 angstrom. For refinement, the data are truncated to 0.95 angstrom, with
ca 60% observed at the 2sigma(I) level to that resolution.

#-------------------------------------------------------------------------------
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.43     286    287     99.7     3.55     76.57   22.29  0.0496  0.0366
 3.43 - 2.27     672    673     99.9     3.53     43.14   17.03  0.0535  0.0426
 2.27 - 1.81     943    959     98.3     3.34     32.05   12.57  0.0699  0.0575
 1.81 - 1.58     954    959     99.5     4.08     22.71    9.47  0.1141  0.0771
 1.58 - 1.43     992    992    100.0     2.93     16.23    6.65  0.1376  0.1166
 1.43 - 1.33     937    949     98.7     2.27     12.25    5.02  0.1339  0.1620
 1.33 - 1.25     986    988     99.8     2.34     10.01    4.46  0.1634  0.1804
 1.25 - 1.19     905    905    100.0     2.36      8.79    4.27  0.1801  0.1964
 1.19 - 1.14     944    946     99.8     2.33      8.95    4.13  0.1782  0.1976
 1.14 - 1.09    1088   1089     99.9     2.23      7.65    3.73  0.2008  0.2289
 1.09 - 1.05    1054   1055     99.9     2.20      6.26    3.15  0.2335  0.2685
 1.05 - 1.02     874    877     99.7     2.12      5.02    2.65  0.2779  0.3330
 1.02 - 0.99    1012   1022     99.0     1.92      4.90    2.32  0.2962  0.3851
 0.99 - 0.96    1095   1111     98.6     1.98      3.91    2.12  0.3393  0.4353
 0.96 - 0.94     838    840     99.8     1.90      3.24    1.84  0.3668  0.4819
 0.94 - 0.92     890    891     99.9     1.87      3.14    1.88  0.3806  0.4788
 0.92 - 0.90    1014   1019     99.5     1.78      2.84    1.78  0.3892  0.5122
 0.90 - 0.88    1081   1086     99.5     1.69      2.46    1.58  0.4148  0.5924
 0.88 - 0.87     551    556     99.1     1.60      2.68    1.69  0.3831  0.5547
 0.87 - 0.85    1206   1243     97.0     1.52      2.18    1.42  0.4512  0.6724
 0.85 - 0.84     669    766     87.3     1.29      2.16    1.36  0.4756  0.6896
#-------------------------------------------------------------------------------
 0.94 - 0.84    5411   5561     97.3     1.63      2.56    1.61  0.4072  0.5741
  Inf - 0.84   18991  19213     98.8     2.27     10.62    4.57  0.1223  0.1605
#-------------------------------------------------------------------------------
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33793
_diffrn_reflns_av_unetI/netI     0.1451
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.847
_diffrn_reflns_theta_max         54.239
_diffrn_reflns_theta_full        54.239
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13164
_reflns_number_gt                7743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
Geometrical restraints were applied to all of the coordinated isopropyl
molecules. ISOR restraints were also applied to all O and C atoms. It
may be possible to model some of the isopropyl molecules with split-atom
sites. It was considered that this would add little to the model, so it
was not implemented. The H atoms on the neutral isopropanol molecules
(clear from their Ti---O distances) were placed along the O...Cl vectors
to form hydrogen bonds.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1051P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13164
_refine_ls_number_parameters     1271
_refine_ls_number_restraints     824
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2102
_refine_ls_wR_factor_gt          0.1765
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.134

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 0.47873(5) 0.75480(4) 0.20366(3) 0.0300(2) Uani 1 1 d . . . . .
Dy2 Dy 0.95664(6) 0.27100(5) 0.24167(4) 0.0442(3) Uani 1 1 d . . . . .
Ti1 Ti 0.42841(15) 0.54818(13) 0.17545(10) 0.0333(6) Uani 1 1 d . . . . .
Ti2 Ti 0.59142(15) 0.83648(13) 0.31078(10) 0.0328(6) Uani 1 1 d . . . . .
Ti3 Ti 0.84397(16) 0.30063(14) 0.38858(10) 0.0398(6) Uani 1 1 d . . . . .
Ti4 Ti 1.04556(17) 0.07919(15) 0.16912(11) 0.0459(7) Uani 1 1 d . . . . .
Cl1 Cl 0.3197(2) 0.7721(2) 0.26820(15) 0.0490(9) Uani 1 1 d . . . . .
Cl2 Cl 0.6345(2) 0.7418(2) 0.13232(14) 0.0417(8) Uani 1 1 d . . . . .
Cl3 Cl 0.8150(2) 0.2608(2) 0.19589(17) 0.0643(11) Uani 1 1 d . . . . .
Cl4 Cl 1.1047(2) 0.2936(3) 0.28034(17) 0.0705(12) Uani 1 1 d . . . . .
O1 O 0.5450(5) 0.7249(5) 0.2902(3) 0.032(2) Uani 1 1 d . U . . .
O2 O 0.4749(5) 0.6109(5) 0.2390(3) 0.036(2) Uani 1 1 d . U . . .
O3 O 0.4167(6) 0.4520(5) 0.2444(4) 0.043(2) Uani 1 1 d . U . . .
O4 O 0.4964(6) 0.3830(5) 0.4621(4) 0.052(3) Uani 1 1 d . U . . .
O5 O 0.6282(5) 0.9531(5) 0.2891(4) 0.038(2) Uani 1 1 d . U . . .
O6 O 0.5306(5) 0.8740(5) 0.2345(3) 0.033(2) Uani 1 1 d . U . . .
O7 O 0.4444(5) 0.8733(5) 0.1415(4) 0.038(2) Uani 1 1 d . U . . .
O8 O 0.5555(6) 1.1890(6) 0.0622(4) 0.059(3) Uani 1 1 d . U . . .
O9 O 0.5318(5) 0.5089(5) 0.1432(3) 0.035(2) Uani 1 1 d D U . . .
O10 O 0.3032(5) 0.5857(5) 0.2301(4) 0.046(2) Uani 1 1 d D U . . .
H1 H 0.307510 0.636012 0.240517 0.069 Uiso 1 1 d R U . . .
O11 O 0.3627(5) 0.4956(5) 0.1341(3) 0.036(2) Uani 1 1 d D U . . .
O12 O 0.4287(5) 0.6666(4) 0.1423(3) 0.0272(19) Uani 1 1 d D U . . .
O13 O 0.4998(5) 0.8568(5) 0.3653(3) 0.037(2) Uani 1 1 d D U . . .
O14 O 0.6682(5) 0.8045(5) 0.3584(3) 0.041(2) Uani 1 1 d D U . . .
O15 O 0.6992(5) 0.8001(5) 0.2404(4) 0.046(2) Uani 1 1 d D U . . .
H2 H 0.681332 0.783951 0.210400 0.069 Uiso 1 1 d R U . . .
O16 O 0.9680(5) 0.1190(5) 0.2458(4) 0.041(2) Uani 1 1 d . U . . .
O17 O 0.9104(5) 0.2042(5) 0.3385(4) 0.042(2) Uani 1 1 d . U . . .
O18 O 0.8511(6) 0.2033(5) 0.4550(4) 0.046(2) Uani 1 1 d . U . . .
O19 O 0.9131(6) -0.1397(6) 0.4764(4) 0.066(3) Uani 1 1 d . U . . .
O20 O 1.1004(6) 0.1017(6) 0.0865(4) 0.050(3) Uani 1 1 d . U . . .
O21 O 1.0352(6) 0.2160(5) 0.1567(4) 0.046(2) Uani 1 1 d . U . . .
O22 O 0.9945(6) 0.3862(5) 0.1715(4) 0.050(2) Uani 1 1 d . U . . .
O23 O 1.1627(7) 0.4641(6) -0.0535(4) 0.068(3) Uani 1 1 d . U . . .
O24 O 0.9776(6) 0.3165(6) 0.4030(4) 0.058(3) Uani 1 1 d D U . . .
H3 H 1.011807 0.310291 0.369988 0.088 Uiso 1 1 d R U . . .
O25 O 0.7408(5) 0.2686(5) 0.3808(4) 0.042(2) Uani 1 1 d D U . . .
O26 O 0.8080(5) 0.3805(5) 0.4398(4) 0.043(2) Uani 1 1 d D U . . .
O27 O 0.8821(5) 0.3635(5) 0.3109(4) 0.043(2) Uani 1 1 d D U . . .
O28 O 0.9189(6) 0.0922(6) 0.1409(4) 0.069(3) Uani 1 1 d D U . . .
H4 H 0.891466 0.136596 0.155372 0.104 Uiso 1 1 d R U . . .
O29 O 1.1417(6) 0.0768(6) 0.2021(4) 0.051(3) Uani 1 1 d D U . . .
O30 O 1.0394(6) -0.0337(6) 0.1668(4) 0.061(3) Uani 1 1 d D U . . .
C1 C 0.5287(7) 0.6490(7) 0.3217(5) 0.026(3) Uani 1 1 d . U . . .
C2 C 0.4909(7) 0.5863(7) 0.2941(5) 0.022(3) Uani 1 1 d . U . . .
C3 C 0.4734(8) 0.5061(7) 0.3232(5) 0.030(3) Uani 1 1 d . U . . .
C4 C 0.4322(8) 0.4421(7) 0.2967(6) 0.035(3) Uani 1 1 d . U . . .
C5 C 0.4017(8) 0.3638(7) 0.3312(6) 0.034(3) Uani 1 1 d . U . . .
C6 C 0.3535(9) 0.3055(8) 0.3078(6) 0.057(4) Uani 1 1 d . U . . .
H6 H 0.340721 0.316792 0.268813 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3244(10) 0.2304(10) 0.3426(7) 0.067(5) Uani 1 1 d . U . . .
H7 H 0.288293 0.192829 0.328414 0.080 Uiso 1 1 calc R U . . .
C8 C 0.3488(10) 0.2117(9) 0.3977(7) 0.060(4) Uani 1 1 d . U . . .
H8 H 0.332069 0.159189 0.419980 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3961(9) 0.2668(9) 0.4205(6) 0.054(4) Uani 1 1 d . U . . .
H9 H 0.411204 0.252945 0.458720 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4229(8) 0.3440(8) 0.3882(6) 0.036(3) Uani 1 1 d . U . . .
C11 C 0.4744(8) 0.4041(8) 0.4142(5) 0.035(3) Uani 1 1 d . U . . .
C12 C 0.4928(8) 0.4868(7) 0.3817(5) 0.032(3) Uani 1 1 d . U . . .
C13 C 0.5320(8) 0.5500(7) 0.4052(5) 0.037(3) Uani 1 1 d . U . . .
H13 H 0.547937 0.536598 0.443124 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5499(8) 0.6314(7) 0.3777(5) 0.034(3) Uani 1 1 d . U . . .
H14 H 0.575470 0.673015 0.396443 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6054(8) 0.9954(8) 0.2408(5) 0.036(3) Uani 1 1 d . U . . .
C16 C 0.5516(8) 0.9513(7) 0.2099(6) 0.033(3) Uani 1 1 d . U . . .
C17 C 0.5246(8) 0.9911(7) 0.1584(5) 0.031(3) Uani 1 1 d . U . . .
C18 C 0.4673(8) 0.9489(7) 0.1284(5) 0.025(3) Uani 1 1 d . U . . .
C19 C 0.4287(8) 0.9980(7) 0.0794(5) 0.034(3) Uani 1 1 d . U . . .
C20 C 0.3669(8) 0.9606(8) 0.0542(5) 0.038(3) Uani 1 1 d . U . . .
H20 H 0.348788 0.904139 0.068011 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3317(9) 1.0063(8) 0.0088(5) 0.043(4) Uani 1 1 d . U . . .
H21 H 0.287967 0.981689 -0.007885 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3596(8) 1.0871(8) -0.0124(6) 0.043(4) Uani 1 1 d . U . . .
H22 H 0.336106 1.117231 -0.044261 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4206(8) 1.1244(8) 0.0119(5) 0.038(3) Uani 1 1 d . U . . .
H23 H 0.438487 1.180681 -0.002709 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4577(8) 1.0803(8) 0.0588(5) 0.034(3) Uani 1 1 d . U . . .
C25 C 0.5238(9) 1.1203(8) 0.0846(6) 0.039(3) Uani 1 1 d . U . . .
C26 C 0.5520(8) 1.0731(8) 0.1378(5) 0.035(3) Uani 1 1 d . U . . .
C27 C 0.6033(8) 1.1153(8) 0.1670(6) 0.045(4) Uani 1 1 d . U . . .
H27 H 0.619141 1.172272 0.152677 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6339(8) 1.0767(8) 0.2182(5) 0.038(3) Uani 1 1 d . U . . .
H28 H 0.672775 1.105524 0.236656 0.046 Uiso 1 1 calc R U . . .
C29 C 0.6247(7) 0.4902(8) 0.1270(6) 0.061(4) Uani 1 1 d D U . . .
H29 H 0.648287 0.536740 0.096401 0.073 Uiso 1 1 calc R U . . .
C30 C 0.6688(10) 0.4953(9) 0.1786(6) 0.075(5) Uani 1 1 d D U . . .
H30A H 0.732635 0.488059 0.165816 0.112 Uiso 1 1 calc R U . . .
H30B H 0.648541 0.449721 0.209395 0.112 Uiso 1 1 calc R U . . .
H30C H 0.654531 0.551644 0.194730 0.112 Uiso 1 1 calc R U . . .
C31 C 0.6402(11) 0.4080(10) 0.0975(8) 0.109(7) Uani 1 1 d D U . . .
H31A H 0.703596 0.396123 0.085658 0.164 Uiso 1 1 calc R U . . .
H31B H 0.612423 0.412817 0.062162 0.164 Uiso 1 1 calc R U . . .
H31C H 0.614812 0.360916 0.125312 0.164 Uiso 1 1 calc R U . . .
C32 C 0.2271(7) 0.5378(9) 0.2516(5) 0.060(4) Uani 1 1 d D U . . .
H32 H 0.243848 0.475790 0.245749 0.072 Uiso 1 1 calc R U . . .
C33 C 0.1577(10) 0.5645(12) 0.2157(6) 0.099(6) Uani 1 1 d D U . . .
H33A H 0.114121 0.520081 0.221431 0.149 Uiso 1 1 calc R U . . .
H33B H 0.184515 0.571954 0.173445 0.149 Uiso 1 1 calc R U . . .
H33C H 0.128796 0.619079 0.228489 0.149 Uiso 1 1 calc R U . . .
C34 C 0.1985(10) 0.5455(11) 0.3173(5) 0.089(6) Uani 1 1 d D U . . .
H34A H 0.158600 0.499549 0.334163 0.134 Uiso 1 1 calc R U . . .
H34B H 0.168008 0.601638 0.323972 0.134 Uiso 1 1 calc R U . . .
H34C H 0.250157 0.540243 0.336714 0.134 Uiso 1 1 calc R U . . .
C35 C 0.3778(8) 0.4293(6) 0.0936(5) 0.051(4) Uani 1 1 d D U . . .
H35 H 0.433646 0.440380 0.064934 0.061 Uiso 1 1 calc R U . . .
C36 C 0.3880(11) 0.3433(8) 0.1270(6) 0.092(6) Uani 1 1 d D U . . .
H36A H 0.401043 0.298524 0.098720 0.138 Uiso 1 1 calc R U . . .
H36B H 0.333352 0.330921 0.154827 0.138 Uiso 1 1 calc R U . . .
H36C H 0.436353 0.344116 0.149129 0.138 Uiso 1 1 calc R U . . .
C37 C 0.3039(10) 0.4350(10) 0.0596(7) 0.090(6) Uani 1 1 d D U . . .
H37A H 0.315967 0.393989 0.028717 0.135 Uiso 1 1 calc R U . . .
H37B H 0.298284 0.493538 0.040965 0.135 Uiso 1 1 calc R U . . .
H37C H 0.249070 0.421098 0.086787 0.135 Uiso 1 1 calc R U . . .
C38 C 0.4189(7) 0.6964(7) 0.0824(4) 0.038(3) Uani 1 1 d D U . . .
H38 H 0.438533 0.756967 0.075889 0.046 Uiso 1 1 calc R U . . .
C39 C 0.3244(7) 0.7008(8) 0.0773(6) 0.061(4) Uani 1 1 d D U . . .
H39A H 0.317837 0.726180 0.037597 0.091 Uiso 1 1 calc R U . . .
H39B H 0.291043 0.736601 0.107560 0.091 Uiso 1 1 calc R U . . .
H39C H 0.302096 0.642647 0.083359 0.091 Uiso 1 1 calc R U . . .
C40 C 0.4787(7) 0.6464(7) 0.0375(5) 0.048(4) Uani 1 1 d D U . . .
H40A H 0.476066 0.672827 -0.002600 0.071 Uiso 1 1 calc R U . . .
H40B H 0.460109 0.586886 0.040763 0.071 Uiso 1 1 calc R U . . .
H40C H 0.539091 0.646501 0.044754 0.071 Uiso 1 1 calc R U . . .
C41 C 0.4154(8) 0.8866(9) 0.3928(6) 0.068(5) Uani 1 1 d D U . . .
H41 H 0.371459 0.849633 0.381466 0.082 Uiso 1 1 calc R U . . .
C42 C 0.3978(12) 0.9759(10) 0.3688(8) 0.123(8) Uani 1 1 d D U . . .
H42A H 0.338208 0.995662 0.386498 0.184 Uiso 1 1 calc R U . . .
H42B H 0.402907 0.977422 0.325453 0.184 Uiso 1 1 calc R U . . .
H42C H 0.440542 1.013648 0.378578 0.184 Uiso 1 1 calc R U . . .
C43 C 0.4104(14) 0.8721(13) 0.4578(7) 0.146(9) Uani 1 1 d D U . . .
H43A H 0.349382 0.881370 0.477863 0.220 Uiso 1 1 calc R U . . .
H43B H 0.447667 0.912348 0.470978 0.220 Uiso 1 1 calc R U . . .
H43C H 0.430803 0.812790 0.467702 0.220 Uiso 1 1 calc R U . . .
C44 C 0.6792(9) 0.8100(7) 0.4181(5) 0.061(4) Uani 1 1 d D U . . .
H44 H 0.624296 0.789619 0.444593 0.074 Uiso 1 1 calc R U . . .
C45 C 0.7532(9) 0.7501(7) 0.4312(7) 0.077(5) Uani 1 1 d D U . . .
H45A H 0.754886 0.747271 0.473915 0.116 Uiso 1 1 calc R U . . .
H45B H 0.808817 0.771113 0.408509 0.116 Uiso 1 1 calc R U . . .
H45C H 0.744436 0.692480 0.419938 0.116 Uiso 1 1 calc R U . . .
C46 C 0.6874(9) 0.9012(7) 0.4288(6) 0.062(4) Uani 1 1 d D U . . .
H46A H 0.701661 0.904291 0.468503 0.093 Uiso 1 1 calc R U . . .
H46B H 0.631747 0.933454 0.426324 0.093 Uiso 1 1 calc R U . . .
H46C H 0.734400 0.926287 0.398674 0.093 Uiso 1 1 calc R U . . .
C47 C 0.7907(7) 0.8129(10) 0.2394(7) 0.090(6) Uani 1 1 d D U . . .
H47 H 0.797051 0.846664 0.273385 0.107 Uiso 1 1 calc R U . . .
C48 C 0.8306(12) 0.7255(10) 0.2473(9) 0.127(8) Uani 1 1 d D U . . .
H48A H 0.889116 0.729089 0.257155 0.191 Uiso 1 1 calc R U . . .
H48B H 0.835663 0.696892 0.210291 0.191 Uiso 1 1 calc R U . . .
H48C H 0.793382 0.692326 0.279631 0.191 Uiso 1 1 calc R U . . .
C49 C 0.8241(15) 0.8627(12) 0.1820(9) 0.177(11) Uani 1 1 d D U . . .
H49A H 0.885432 0.876348 0.180732 0.265 Uiso 1 1 calc R U . . .
H49B H 0.788270 0.916245 0.178674 0.265 Uiso 1 1 calc R U . . .
H49C H 0.820670 0.828205 0.148797 0.265 Uiso 1 1 calc R U . . .
C50 C 0.9494(9) 0.0722(8) 0.2984(6) 0.042(4) Uani 1 1 d . U . . .
C51 C 0.9216(8) 0.1199(8) 0.3484(6) 0.038(3) Uani 1 1 d . U . . .
C52 C 0.9033(8) 0.0770(8) 0.4054(6) 0.039(3) Uani 1 1 d . U . . .
C53 C 0.8729(8) 0.1237(8) 0.4563(6) 0.039(3) Uani 1 1 d . U . . .
C54 C 0.8639(8) 0.0781(8) 0.5175(6) 0.038(3) Uani 1 1 d . U . . .
C55 C 0.8415(9) 0.1252(9) 0.5683(6) 0.050(4) Uani 1 1 d . U . . .
H55 H 0.830013 0.185737 0.564869 0.060 Uiso 1 1 calc R U . . .
C56 C 0.8369(9) 0.0801(10) 0.6233(6) 0.060(4) Uani 1 1 d . U . . .
H56 H 0.821745 0.110767 0.658043 0.071 Uiso 1 1 calc R U . . .
C57 C 0.8537(9) -0.0083(9) 0.6296(7) 0.053(4) Uani 1 1 d . U . . .
H57 H 0.850283 -0.037053 0.668227 0.063 Uiso 1 1 calc R U . . .
C58 C 0.8751(9) -0.0537(9) 0.5807(6) 0.052(4) Uani 1 1 d . U . . .
H58 H 0.885123 -0.114427 0.584670 0.063 Uiso 1 1 calc R U . . .
C59 C 0.8820(8) -0.0096(8) 0.5241(6) 0.042(4) Uani 1 1 d . U . . .
C60 C 0.9045(8) -0.0597(8) 0.4708(6) 0.040(3) Uani 1 1 d . U . . .
C61 C 0.9161(8) -0.0134(9) 0.4112(6) 0.045(4) Uani 1 1 d . U . . .
C62 C 0.9404(9) -0.0579(9) 0.3628(6) 0.053(4) Uani 1 1 d . U . . .
H62 H 0.947268 -0.118861 0.367485 0.063 Uiso 1 1 calc R U . . .
C63 C 0.9558(9) -0.0157(8) 0.3050(6) 0.049(4) Uani 1 1 d . U . . .
H63 H 0.970524 -0.048205 0.271117 0.058 Uiso 1 1 calc R U . . .
C64 C 1.1074(8) 0.1826(8) 0.0632(6) 0.039(3) Uani 1 1 d . U . . .
C65 C 1.0700(8) 0.2489(8) 0.1019(5) 0.036(3) Uani 1 1 d . U . . .
C66 C 1.0749(8) 0.3336(8) 0.0817(6) 0.037(3) Uani 1 1 d . U . . .
C67 C 1.0335(8) 0.4010(8) 0.1189(6) 0.038(3) Uani 1 1 d . U . . .
C68 C 1.0391(8) 0.4923(8) 0.0955(6) 0.041(3) Uani 1 1 d . U . . .
C69 C 0.9989(10) 0.5573(9) 0.1291(7) 0.064(5) Uani 1 1 d . U . . .
H69 H 0.966274 0.543024 0.167687 0.076 Uiso 1 1 calc R U . . .
C70 C 1.0049(10) 0.6440(10) 0.1077(7) 0.067(5) Uani 1 1 d . U . . .
H70 H 0.977474 0.688731 0.131159 0.081 Uiso 1 1 calc R U . . .
C71 C 1.0527(10) 0.6618(10) 0.0510(7) 0.066(5) Uani 1 1 d . U . . .
H71 H 1.057953 0.720274 0.035872 0.080 Uiso 1 1 calc R U . . .
C72 C 1.0923(10) 0.5995(9) 0.0161(7) 0.060(4) Uani 1 1 d . U . . .
H72 H 1.124717 0.614849 -0.022423 0.072 Uiso 1 1 calc R U . . .
C73 C 1.0852(9) 0.5133(9) 0.0368(6) 0.047(4) Uani 1 1 d . U . . .
C74 C 1.1241(10) 0.4458(10) -0.0013(7) 0.057(4) Uani 1 1 d . U . . .
C75 C 1.1175(9) 0.3539(9) 0.0212(6) 0.044(4) Uani 1 1 d . U . . .
C76 C 1.1544(8) 0.2916(8) -0.0128(6) 0.046(4) Uani 1 1 d . U . . .
H76 H 1.184355 0.307160 -0.052048 0.055 Uiso 1 1 calc R U . . .
C77 C 1.1508(8) 0.2066(8) 0.0065(6) 0.044(4) Uani 1 1 d . U . . .
H77 H 1.178154 0.163993 -0.018884 0.052 Uiso 1 1 calc R U . . .
C78 C 1.0169(11) 0.3482(14) 0.4479(7) 0.123(8) Uani 1 1 d D U . . .
H78 H 1.005652 0.411524 0.439644 0.148 Uiso 1 1 calc R U . . .
C79 C 0.9771(11) 0.3381(14) 0.5118(7) 0.133(8) Uani 1 1 d D U . . .
H79A H 1.002409 0.378701 0.533507 0.199 Uiso 1 1 calc R U . . .
H79B H 0.988972 0.279064 0.527694 0.199 Uiso 1 1 calc R U . . .
H79C H 0.913362 0.349823 0.516419 0.199 Uiso 1 1 calc R U . . .
C80 C 1.1146(10) 0.3433(12) 0.4341(7) 0.111(7) Uani 1 1 d D U . . .
H80A H 1.137762 0.377050 0.461447 0.166 Uiso 1 1 calc R U . . .
H80B H 1.134569 0.366665 0.393012 0.166 Uiso 1 1 calc R U . . .
H80C H 1.135921 0.283130 0.438736 0.166 Uiso 1 1 calc R U . . .
C81 C 0.6624(8) 0.2292(7) 0.3745(6) 0.063(4) Uani 1 1 d D U . . .
H81 H 0.617125 0.240911 0.410436 0.076 Uiso 1 1 calc R U . . .
C82 C 0.6288(9) 0.2718(8) 0.3217(6) 0.068(5) Uani 1 1 d D U . . .
H82A H 0.572298 0.248333 0.319403 0.102 Uiso 1 1 calc R U . . .
H82B H 0.671191 0.261049 0.285436 0.102 Uiso 1 1 calc R U . . .
H82C H 0.620802 0.333980 0.325578 0.102 Uiso 1 1 calc R U . . .
C83 C 0.6777(11) 0.1350(7) 0.3749(7) 0.080(5) Uani 1 1 d D U . . .
H83A H 0.623768 0.108531 0.370323 0.121 Uiso 1 1 calc R U . . .
H83B H 0.694509 0.112597 0.412784 0.121 Uiso 1 1 calc R U . . .
H83C H 0.725072 0.121144 0.341978 0.121 Uiso 1 1 calc R U . . .
C84 C 0.7278(8) 0.4083(7) 0.4761(5) 0.056(4) Uani 1 1 d D U . . .
H84 H 0.679507 0.406516 0.452716 0.068 Uiso 1 1 calc R U . . .
C85 C 0.7354(10) 0.4995(7) 0.4882(7) 0.079(5) Uani 1 1 d D U . . .
H85A H 0.677940 0.522848 0.507212 0.119 Uiso 1 1 calc R U . . .
H85B H 0.755384 0.533584 0.450633 0.119 Uiso 1 1 calc R U . . .
H85C H 0.777984 0.502254 0.514737 0.119 Uiso 1 1 calc R U . . .
C86 C 0.7066(10) 0.3484(8) 0.5309(6) 0.084(6) Uani 1 1 d D U . . .
H86A H 0.650778 0.367569 0.554807 0.127 Uiso 1 1 calc R U . . .
H86B H 0.753564 0.348245 0.554397 0.127 Uiso 1 1 calc R U . . .
H86C H 0.701664 0.289991 0.519512 0.127 Uiso 1 1 calc R U . . .
C87 C 0.8636(7) 0.4525(6) 0.2943(6) 0.046(4) Uani 1 1 d D U . . .
H87 H 0.881312 0.461213 0.250052 0.055 Uiso 1 1 calc R U . . .
C88 C 0.9194(7) 0.5079(8) 0.3209(7) 0.064(5) Uani 1 1 d D U . . .
H88A H 0.914995 0.567237 0.303331 0.095 Uiso 1 1 calc R U . . .
H88B H 0.980736 0.486116 0.312724 0.095 Uiso 1 1 calc R U . . .
H88C H 0.898860 0.506632 0.364041 0.095 Uiso 1 1 calc R U . . .
C89 C 0.7671(6) 0.4758(8) 0.3091(6) 0.052(4) Uani 1 1 d D U . . .
H89A H 0.756998 0.537373 0.298420 0.078 Uiso 1 1 calc R U . . .
H89B H 0.746309 0.463373 0.351889 0.078 Uiso 1 1 calc R U . . .
H89C H 0.735063 0.442064 0.286700 0.078 Uiso 1 1 calc R U . . .
C90 C 0.8960(12) 0.0925(11) 0.0832(7) 0.097(6) Uani 1 1 d D U . . .
H90 H 0.950619 0.114333 0.057151 0.117 Uiso 1 1 calc R U . . .
C91 C 0.8292(12) 0.1540(10) 0.0649(9) 0.126(8) Uani 1 1 d D U . . .
H91A H 0.815755 0.139270 0.026968 0.189 Uiso 1 1 calc R U . . .
H91B H 0.851365 0.212247 0.060210 0.189 Uiso 1 1 calc R U . . .
H91C H 0.775736 0.151836 0.095375 0.189 Uiso 1 1 calc R U . . .
C92 C 0.8984(15) 0.0039(10) 0.0664(11) 0.180(11) Uani 1 1 d D U . . .
H92A H 0.889925 0.004315 0.025064 0.269 Uiso 1 1 calc R U . . .
H92B H 0.851368 -0.027487 0.092642 0.269 Uiso 1 1 calc R U . . .
H92C H 0.955435 -0.024549 0.070402 0.269 Uiso 1 1 calc R U . . .
C93 C 1.2271(7) 0.0959(9) 0.2070(7) 0.088(6) Uani 1 1 d D U . . .
H93 H 1.216431 0.127089 0.244133 0.105 Uiso 1 1 calc R U . . .
C94 C 1.2839(9) 0.0214(8) 0.2231(6) 0.064(5) Uani 1 1 d D U . . .
H94A H 1.329279 0.040968 0.242877 0.096 Uiso 1 1 calc R U . . .
H94B H 1.311809 -0.005888 0.187000 0.096 Uiso 1 1 calc R U . . .
H94C H 1.248155 -0.020393 0.250145 0.096 Uiso 1 1 calc R U . . .
C95 C 1.2682(9) 0.1619(8) 0.1623(6) 0.075(5) Uani 1 1 d D U . . .
H95A H 1.326164 0.173403 0.170427 0.113 Uiso 1 1 calc R U . . .
H95B H 1.230949 0.215004 0.164189 0.113 Uiso 1 1 calc R U . . .
H95C H 1.274738 0.141139 0.122471 0.113 Uiso 1 1 calc R U . . .
C96 C 1.1024(11) -0.1031(8) 0.1594(7) 0.094(6) Uani 1 1 d D U . . .
H96 H 1.157660 -0.074885 0.162199 0.113 Uiso 1 1 calc R U . . .
C97 C 1.0985(12) -0.1721(11) 0.2074(6) 0.110(7) Uani 1 1 d D U . . .
H97A H 1.132753 -0.223003 0.192375 0.165 Uiso 1 1 calc R U . . .
H97B H 1.037207 -0.186779 0.221763 0.165 Uiso 1 1 calc R U . . .
H97C H 1.123042 -0.152590 0.240230 0.165 Uiso 1 1 calc R U . . .
C98 C 1.1203(14) -0.1264(12) 0.0978(6) 0.134(8) Uani 1 1 d D U . . .
H98A H 1.162904 -0.175608 0.094030 0.201 Uiso 1 1 calc R U . . .
H98B H 1.144516 -0.077327 0.071446 0.201 Uiso 1 1 calc R U . . .
H98C H 1.065582 -0.141960 0.086470 0.201 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Dy1 O6 2.284(8) . ?
Dy1 O12 2.311(7) . ?
Dy1 O2 2.318(7) . ?
Dy1 O7 2.328(8) . ?
Dy1 O1 2.394(7) . ?
Dy1 Cl1 2.641(3) . ?
Dy1 Cl2 2.661(3) . ?
Dy2 O21 2.303(9) . ?
Dy2 O22 2.331(9) . ?
Dy2 O27 2.335(8) . ?
Dy2 O16 2.361(8) . ?
Dy2 O17 2.371(8) . ?
Dy2 Cl3 2.618(4) . ?
Dy2 Cl4 2.658(4) . ?
Ti1 O9 1.735(8) . ?
Ti1 O11 1.788(7) . ?
Ti1 O12 1.934(7) . ?
Ti1 O3 2.072(8) . ?
Ti1 O2 2.076(8) . ?
Ti1 O10 2.184(8) . ?
Ti2 O13 1.743(8) . ?
Ti2 O14 1.779(8) . ?
Ti2 O5 1.934(8) . ?
Ti2 O1 2.046(8) . ?
Ti2 O6 2.156(8) . ?
Ti2 O15 2.182(9) . ?
Ti3 O25 1.747(8) . ?
Ti3 O26 1.780(8) . ?
Ti3 O27 1.964(8) . ?
Ti3 O18 2.067(8) . ?
Ti3 O17 2.078(8) . ?
Ti3 O24 2.187(9) . ?
Ti4 O30 1.775(9) . ?
Ti4 O29 1.786(9) . ?
Ti4 O20 1.939(9) . ?
Ti4 O16 2.059(8) . ?
Ti4 O21 2.128(8) . ?
Ti4 O28 2.169(10) . ?
O1 C1 1.343(12) . ?
O2 C2 1.349(12) . ?
O3 C4 1.259(14) . ?
O4 C11 1.221(13) . ?
O5 C15 1.332(13) . ?
O6 C16 1.317(13) . ?
O7 C18 1.248(12) . ?
O8 C25 1.236(14) . ?
O9 C29 1.437(9) . ?
O10 C32 1.419(8) . ?
O10 H1 0.8501 . ?
O11 C35 1.429(8) . ?
O12 C38 1.441(8) . ?
O13 C41 1.413(9) . ?
O14 C44 1.419(9) . ?
O15 C47 1.439(9) . ?
O15 H2 0.8500 . ?
O16 C50 1.346(14) . ?
O17 C51 1.321(13) . ?
O18 C53 1.266(13) . ?
O19 C60 1.244(14) . ?
O20 C64 1.329(14) . ?
O21 C65 1.342(14) . ?
O22 C67 1.253(14) . ?
O23 C74 1.251(16) . ?
O24 C78 1.423(9) . ?
O24 H3 0.8500 . ?
O25 C81 1.429(9) . ?
O26 C84 1.429(8) . ?
O27 C87 1.432(8) . ?
O28 C90 1.430(9) . ?
O28 H4 0.8499 . ?
O29 C93 1.399(9) . ?
O30 C96 1.413(9) . ?
C1 C14 1.385(15) . ?
C1 C2 1.418(15) . ?
C2 C3 1.383(15) . ?
C3 C12 1.431(16) . ?
C3 C4 1.447(16) . ?
C4 C5 1.450(16) . ?
C5 C10 1.406(16) . ?
C5 C6 1.410(16) . ?
C6 C7 1.405(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.359(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.495(16) . ?
C11 C12 1.446(15) . ?
C12 C13 1.384(16) . ?
C13 C14 1.386(15) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C28 1.392(16) . ?
C15 C16 1.429(16) . ?
C16 C17 1.404(16) . ?
C17 C26 1.387(15) . ?
C17 C18 1.439(15) . ?
C18 C19 1.497(15) . ?
C19 C20 1.385(16) . ?
C19 C24 1.399(16) . ?
C20 C21 1.387(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.364(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.416(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.466(17) . ?
C25 C26 1.490(17) . ?
C26 C27 1.359(16) . ?
C27 C28 1.418(16) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.481(9) . ?
C29 C31 1.486(9) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.490(9) . ?
C32 C34 1.502(9) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.492(9) . ?
C35 C36 1.499(9) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.486(9) . ?
C38 C40 1.493(8) . ?
C38 H38 1.0000 . ?
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 C43 1.475(9) . ?
C41 C42 1.480(9) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.482(9) . ?
C44 C45 1.492(9) . ?
C44 H44 1.0000 . ?
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 1.473(9) . ?
C47 C49 1.489(9) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C63 1.366(16) . ?
C50 C51 1.408(17) . ?
C51 C52 1.404(17) . ?
C52 C61 1.409(17) . ?
C52 C53 1.420(17) . ?
C53 C54 1.504(17) . ?
C54 C59 1.381(16) . ?
C54 C55 1.409(17) . ?
C55 C56 1.378(17) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(17) . ?
C56 H56 0.9500 . ?
C57 C58 1.358(18) . ?
C57 H57 0.9500 . ?
C58 C59 1.401(17) . ?
C58 H58 0.9500 . ?
C59 C60 1.483(18) . ?
C60 C61 1.474(17) . ?
C61 C62 1.344(18) . ?
C62 C63 1.410(18) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C77 1.380(16) . ?
C64 C65 1.445(17) . ?
C65 C66 1.363(16) . ?
C66 C75 1.439(17) . ?
C66 C67 1.455(17) . ?
C67 C68 1.479(17) . ?
C68 C69 1.376(18) . ?
C68 C73 1.421(18) . ?
C69 C70 1.399(18) . ?
C69 H69 0.9500 . ?
C70 C71 1.386(19) . ?
C70 H70 0.9500 . ?
C71 C72 1.357(19) . ?
C71 H71 0.9500 . ?
C72 C73 1.390(18) . ?
C72 H72 0.9500 . ?
C73 C74 1.459(19) . ?
C74 C75 1.483(18) . ?
C75 C76 1.334(17) . ?
C76 C77 1.362(16) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.479(9) . ?
C78 C80 1.486(9) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.474(9) . ?
C81 C82 1.491(9) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.489(9) . ?
C84 C86 1.496(9) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.496(9) . ?
C87 C89 1.500(9) . ?
C87 H87 1.0000 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.462(9) . ?
C90 C92 1.462(9) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C95 1.473(9) . ?
C93 C94 1.476(9) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C98 1.462(9) . ?
C96 C97 1.466(9) . ?
C96 H96 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?

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
O6 Dy1 O12 159.7(2) . . ?
O6 Dy1 O2 133.7(3) . . ?
O12 Dy1 O2 65.9(2) . . ?
O6 Dy1 O7 72.1(3) . . ?
O12 Dy1 O7 88.8(3) . . ?
O2 Dy1 O7 154.1(3) . . ?
O6 Dy1 O1 66.6(3) . . ?
O12 Dy1 O1 132.4(2) . . ?
O2 Dy1 O1 67.1(3) . . ?
O7 Dy1 O1 138.6(3) . . ?
O6 Dy1 Cl1 95.1(2) . . ?
O12 Dy1 Cl1 91.3(2) . . ?
O2 Dy1 Cl1 86.1(2) . . ?
O7 Dy1 Cl1 88.8(2) . . ?
O1 Dy1 Cl1 92.4(2) . . ?
O6 Dy1 Cl2 85.7(2) . . ?
O12 Dy1 Cl2 86.74(19) . . ?
O2 Dy1 Cl2 96.1(2) . . ?
O7 Dy1 Cl2 87.8(2) . . ?
O1 Dy1 Cl2 91.36(19) . . ?
Cl1 Dy1 Cl2 176.16(10) . . ?
O21 Dy2 O22 72.1(3) . . ?
O21 Dy2 O27 163.7(3) . . ?
O22 Dy2 O27 91.6(3) . . ?
O21 Dy2 O16 65.7(3) . . ?
O22 Dy2 O16 137.7(3) . . ?
O27 Dy2 O16 130.5(3) . . ?
O21 Dy2 O17 130.9(3) . . ?
O22 Dy2 O17 155.4(3) . . ?
O27 Dy2 O17 65.4(3) . . ?
O16 Dy2 O17 66.5(3) . . ?
O21 Dy2 Cl3 87.4(2) . . ?
O22 Dy2 Cl3 87.5(2) . . ?
O27 Dy2 Cl3 91.0(2) . . ?
O16 Dy2 Cl3 86.8(2) . . ?
O17 Dy2 Cl3 100.6(2) . . ?
O21 Dy2 Cl4 90.7(2) . . ?
O22 Dy2 Cl4 87.0(2) . . ?
O27 Dy2 Cl4 89.2(2) . . ?
O16 Dy2 Cl4 97.2(2) . . ?
O17 Dy2 Cl4 84.5(2) . . ?
Cl3 Dy2 Cl4 174.55(13) . . ?
O9 Ti1 O11 99.4(4) . . ?
O9 Ti1 O12 101.9(3) . . ?
O11 Ti1 O12 104.6(3) . . ?
O9 Ti1 O3 92.8(4) . . ?
O11 Ti1 O3 93.6(3) . . ?
O12 Ti1 O3 154.3(3) . . ?
O9 Ti1 O2 94.2(3) . . ?
O11 Ti1 O2 165.3(4) . . ?
O12 Ti1 O2 77.7(3) . . ?
O3 Ti1 O2 80.2(3) . . ?
O9 Ti1 O10 170.1(3) . . ?
O11 Ti1 O10 85.1(4) . . ?
O12 Ti1 O10 85.4(3) . . ?
O3 Ti1 O10 78.1(3) . . ?
O2 Ti1 O10 80.6(3) . . ?
O13 Ti2 O14 98.4(4) . . ?
O13 Ti2 O5 99.4(4) . . ?
O14 Ti2 O5 97.6(4) . . ?
O13 Ti2 O1 93.7(3) . . ?
O14 Ti2 O1 105.9(3) . . ?
O5 Ti2 O1 151.0(3) . . ?
O13 Ti2 O6 97.3(3) . . ?
O14 Ti2 O6 164.2(4) . . ?
O5 Ti2 O6 77.4(3) . . ?
O1 Ti2 O6 75.4(3) . . ?
O13 Ti2 O15 174.2(4) . . ?
O14 Ti2 O15 83.9(4) . . ?
O5 Ti2 O15 85.5(3) . . ?
O1 Ti2 O15 80.5(3) . . ?
O6 Ti2 O15 80.8(3) . . ?
O25 Ti3 O26 98.2(4) . . ?
O25 Ti3 O27 101.1(4) . . ?
O26 Ti3 O27 106.1(4) . . ?
O25 Ti3 O18 90.7(4) . . ?
O26 Ti3 O18 93.6(4) . . ?
O27 Ti3 O18 155.2(3) . . ?
O25 Ti3 O17 93.1(4) . . ?
O26 Ti3 O17 167.0(4) . . ?
O27 Ti3 O17 77.9(3) . . ?
O18 Ti3 O17 79.8(3) . . ?
O25 Ti3 O24 169.8(4) . . ?
O26 Ti3 O24 87.6(4) . . ?
O27 Ti3 O24 85.3(4) . . ?
O18 Ti3 O24 80.5(4) . . ?
O17 Ti3 O24 80.4(3) . . ?
O30 Ti4 O29 97.6(4) . . ?
O30 Ti4 O20 96.3(4) . . ?
O29 Ti4 O20 98.7(4) . . ?
O30 Ti4 O16 109.8(4) . . ?
O29 Ti4 O16 91.2(4) . . ?
O20 Ti4 O16 150.6(4) . . ?
O30 Ti4 O21 167.1(4) . . ?
O29 Ti4 O21 94.5(4) . . ?
O20 Ti4 O21 77.3(4) . . ?
O16 Ti4 O21 74.4(3) . . ?
O30 Ti4 O28 87.0(4) . . ?
O29 Ti4 O28 171.2(4) . . ?
O20 Ti4 O28 88.3(4) . . ?
O16 Ti4 O28 80.2(3) . . ?
O21 Ti4 O28 81.6(4) . . ?
C1 O1 Ti2 132.2(7) . . ?
C1 O1 Dy1 117.1(7) . . ?
Ti2 O1 Dy1 108.8(3) . . ?
C2 O2 Ti1 133.6(7) . . ?
C2 O2 Dy1 120.4(7) . . ?
Ti1 O2 Dy1 105.5(3) . . ?
C4 O3 Ti1 137.1(8) . . ?
C15 O5 Ti2 118.9(7) . . ?
C16 O6 Ti2 112.9(7) . . ?
C16 O6 Dy1 135.4(7) . . ?
Ti2 O6 Dy1 109.1(3) . . ?
C18 O7 Dy1 138.1(8) . . ?
C29 O9 Ti1 165.1(7) . . ?
C32 O10 Ti1 130.3(8) . . ?
C32 O10 H1 121.7 . . ?
Ti1 O10 H1 107.8 . . ?
C35 O11 Ti1 135.6(7) . . ?
C38 O12 Ti1 126.3(6) . . ?
C38 O12 Dy1 121.5(6) . . ?
Ti1 O12 Dy1 110.8(3) . . ?
C41 O13 Ti2 160.9(8) . . ?
C44 O14 Ti2 140.0(8) . . ?
C47 O15 Ti2 125.2(8) . . ?
C47 O15 H2 121.5 . . ?
Ti2 O15 H2 112.7 . . ?
C50 O16 Ti4 126.4(8) . . ?
C50 O16 Dy2 120.4(7) . . ?
Ti4 O16 Dy2 110.0(4) . . ?
C51 O17 Ti3 134.1(8) . . ?
C51 O17 Dy2 119.8(7) . . ?
Ti3 O17 Dy2 105.7(3) . . ?
C53 O18 Ti3 135.0(9) . . ?
C64 O20 Ti4 119.4(8) . . ?
C65 O21 Ti4 114.7(8) . . ?
C65 O21 Dy2 135.5(8) . . ?
Ti4 O21 Dy2 109.7(4) . . ?
C67 O22 Dy2 140.3(9) . . ?
C78 O24 Ti3 136.5(9) . . ?
C78 O24 H3 115.4 . . ?
Ti3 O24 H3 106.9 . . ?
C81 O25 Ti3 171.1(8) . . ?
C84 O26 Ti3 137.7(8) . . ?
C87 O27 Ti3 127.2(7) . . ?
C87 O27 Dy2 121.6(7) . . ?
Ti3 O27 Dy2 111.0(3) . . ?
C90 O28 Ti4 131.1(10) . . ?
C90 O28 H4 104.3 . . ?
Ti4 O28 H4 108.0 . . ?
C93 O29 Ti4 156.9(9) . . ?
C96 O30 Ti4 134.2(10) . . ?
O1 C1 C14 121.8(11) . . ?
O1 C1 C2 116.9(10) . . ?
C14 C1 C2 121.3(10) . . ?
O2 C2 C3 124.3(10) . . ?
O2 C2 C1 115.4(9) . . ?
C3 C2 C1 120.3(10) . . ?
C2 C3 C12 119.7(11) . . ?
C2 C3 C4 121.3(11) . . ?
C12 C3 C4 118.9(11) . . ?
O3 C4 C3 123.2(11) . . ?
O3 C4 C5 116.0(11) . . ?
C3 C4 C5 120.7(11) . . ?
C10 C5 C6 119.2(11) . . ?
C10 C5 C4 119.8(11) . . ?
C6 C5 C4 121.0(11) . . ?
C7 C6 C5 119.6(13) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 119.6(15) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 121.4(14) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.4(13) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C5 119.7(12) . . ?
C9 C10 C11 119.7(12) . . ?
C5 C10 C11 120.6(11) . . ?
O4 C11 C12 123.2(12) . . ?
O4 C11 C10 119.3(11) . . ?
C12 C11 C10 117.5(11) . . ?
C13 C12 C3 116.7(11) . . ?
C13 C12 C11 121.7(11) . . ?
C3 C12 C11 121.6(11) . . ?
C12 C13 C14 125.3(12) . . ?
C12 C13 H13 117.3 . . ?
C14 C13 H13 117.3 . . ?
C1 C14 C13 116.5(11) . . ?
C1 C14 H14 121.7 . . ?
C13 C14 H14 121.7 . . ?
O5 C15 C28 124.0(12) . . ?
O5 C15 C16 116.4(10) . . ?
C28 C15 C16 119.6(11) . . ?
O6 C16 C17 125.5(11) . . ?
O6 C16 C15 114.3(11) . . ?
C17 C16 C15 120.2(11) . . ?
C26 C17 C16 119.0(11) . . ?
C26 C17 C18 120.2(11) . . ?
C16 C17 C18 120.8(10) . . ?
O7 C18 C17 124.2(11) . . ?
O7 C18 C19 116.3(11) . . ?
C17 C18 C19 119.5(10) . . ?
C20 C19 C24 121.1(11) . . ?
C20 C19 C18 119.7(10) . . ?
C24 C19 C18 119.1(12) . . ?
C19 C20 C21 119.4(12) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.4(13) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.6(12) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.8(12) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 117.6(12) . . ?
C19 C24 C25 121.7(11) . . ?
C23 C24 C25 120.7(11) . . ?
O8 C25 C24 121.1(12) . . ?
O8 C25 C26 122.1(12) . . ?
C24 C25 C26 116.8(11) . . ?
C27 C26 C17 121.0(12) . . ?
C27 C26 C25 117.0(11) . . ?
C17 C26 C25 122.0(12) . . ?
C26 C27 C28 121.8(12) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C15 C28 C27 118.3(12) . . ?
C15 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
O9 C29 C30 110.5(11) . . ?
O9 C29 C31 109.7(11) . . ?
C30 C29 C31 115.8(9) . . ?
O9 C29 H29 106.8 . . ?
C30 C29 H29 106.8 . . ?
C31 C29 H29 106.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 C33 109.9(11) . . ?
O10 C32 C34 109.9(11) . . ?
C33 C32 C34 114.2(9) . . ?
O10 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C34 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O11 C35 C37 108.1(10) . . ?
O11 C35 C36 110.0(10) . . ?
C37 C35 C36 113.4(8) . . ?
O11 C35 H35 108.4 . . ?
C37 C35 H35 108.4 . . ?
C36 C35 H35 108.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O12 C38 C39 110.0(9) . . ?
O12 C38 C40 111.5(8) . . ?
C39 C38 C40 115.5(8) . . ?
O12 C38 H38 106.4 . . ?
C39 C38 H38 106.4 . . ?
C40 C38 H38 106.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O13 C41 C43 107.6(13) . . ?
O13 C41 C42 109.4(12) . . ?
C43 C41 C42 117.0(10) . . ?
O13 C41 H41 107.5 . . ?
C43 C41 H41 107.5 . . ?
C42 C41 H41 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O14 C44 C46 109.6(10) . . ?
O14 C44 C45 109.6(10) . . ?
C46 C44 C45 115.2(9) . . ?
O14 C44 H44 107.4 . . ?
C46 C44 H44 107.4 . . ?
C45 C44 H44 107.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O15 C47 C48 104.7(12) . . ?
O15 C47 C49 106.9(14) . . ?
C48 C47 C49 115.8(10) . . ?
O15 C47 H47 109.7 . . ?
C48 C47 H47 109.7 . . ?
C49 C47 H47 109.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O16 C50 C63 124.3(12) . . ?
O16 C50 C51 115.5(11) . . ?
C63 C50 C51 120.2(13) . . ?
O17 C51 C52 122.9(11) . . ?
O17 C51 C50 117.3(12) . . ?
C52 C51 C50 119.8(12) . . ?
C51 C52 C61 118.7(12) . . ?
C51 C52 C53 120.7(12) . . ?
C61 C52 C53 120.7(12) . . ?
O18 C53 C52 125.2(12) . . ?
O18 C53 C54 115.0(12) . . ?
C52 C53 C54 119.8(11) . . ?
C59 C54 C55 119.7(13) . . ?
C59 C54 C53 120.0(12) . . ?
C55 C54 C53 120.2(12) . . ?
C56 C55 C54 117.6(13) . . ?
C56 C55 H55 121.2 . . ?
C54 C55 H55 121.2 . . ?
C55 C56 C57 122.4(14) . . ?
C55 C56 H56 118.8 . . ?
C57 C56 H56 118.8 . . ?
C58 C57 C56 120.0(14) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 119.0(13) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C54 C59 C58 121.2(13) . . ?
C54 C59 C60 120.0(12) . . ?
C58 C59 C60 118.8(12) . . ?
O19 C60 C61 120.5(13) . . ?
O19 C60 C59 120.5(12) . . ?
C61 C60 C59 119.0(12) . . ?
C62 C61 C52 120.5(13) . . ?
C62 C61 C60 119.4(13) . . ?
C52 C61 C60 120.0(12) . . ?
C61 C62 C63 121.3(13) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C50 C63 C62 119.4(13) . . ?
C50 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
O20 C64 C77 124.5(12) . . ?
O20 C64 C65 116.5(11) . . ?
C77 C64 C65 119.0(12) . . ?
O21 C65 C66 127.5(12) . . ?
O21 C65 C64 112.1(11) . . ?
C66 C65 C64 120.3(12) . . ?
C65 C66 C75 117.8(12) . . ?
C65 C66 C67 121.0(12) . . ?
C75 C66 C67 121.1(12) . . ?
O22 C67 C66 123.3(12) . . ?
O22 C67 C68 117.0(12) . . ?
C66 C67 C68 119.7(12) . . ?
C69 C68 C73 119.3(13) . . ?
C69 C68 C67 121.1(13) . . ?
C73 C68 C67 119.6(12) . . ?
C68 C69 C70 121.6(15) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C71 C70 C69 117.2(15) . . ?
C71 C70 H70 121.4 . . ?
C69 C70 H70 121.4 . . ?
C72 C71 C70 123.1(16) . . ?
C72 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
C71 C72 C73 119.8(16) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C72 C73 C68 118.9(14) . . ?
C72 C73 C74 120.3(14) . . ?
C68 C73 C74 120.8(13) . . ?
O23 C74 C73 120.9(14) . . ?
O23 C74 C75 118.9(14) . . ?
C73 C74 C75 120.2(14) . . ?
C76 C75 C66 120.7(13) . . ?
C76 C75 C74 120.7(13) . . ?
C66 C75 C74 118.5(13) . . ?
C75 C76 C77 122.4(13) . . ?
C75 C76 H76 118.8 . . ?
C77 C76 H76 118.8 . . ?
C76 C77 C64 119.7(13) . . ?
C76 C77 H77 120.1 . . ?
C64 C77 H77 120.1 . . ?
O24 C78 C79 122.2(15) . . ?
O24 C78 C80 113.1(14) . . ?
C79 C78 C80 115.8(9) . . ?
O24 C78 H78 100.0 . . ?
C79 C78 H78 100.0 . . ?
C80 C78 H78 100.0 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O25 C81 C83 110.0(11) . . ?
O25 C81 C82 109.4(10) . . ?
C83 C81 C82 115.7(9) . . ?
O25 C81 H81 107.1 . . ?
C83 C81 H81 107.1 . . ?
C82 C81 H81 107.1 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O26 C84 C85 108.3(10) . . ?
O26 C84 C86 110.6(10) . . ?
C85 C84 C86 114.1(9) . . ?
O26 C84 H84 107.9 . . ?
C85 C84 H84 107.9 . . ?
C86 C84 H84 107.9 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O27 C87 C88 110.0(9) . . ?
O27 C87 C89 111.6(9) . . ?
C88 C87 C89 113.5(8) . . ?
O27 C87 H87 107.2 . . ?
C88 C87 H87 107.2 . . ?
C89 C87 H87 107.2 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O28 C90 C91 120.8(14) . . ?
O28 C90 C92 109.4(15) . . ?
C91 C90 C92 118.7(10) . . ?
O28 C90 H90 101.2 . . ?
C91 C90 H90 101.2 . . ?
C92 C90 H90 101.2 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O29 C93 C95 115.1(11) . . ?
O29 C93 C94 115.4(11) . . ?
C95 C93 C94 117.1(9) . . ?
O29 C93 H93 101.9 . . ?
C95 C93 H93 101.9 . . ?
C94 C93 H93 101.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O30 C96 C98 111.1(12) . . ?
O30 C96 C97 117.9(13) . . ?
C98 C96 C97 118.6(10) . . ?
O30 C96 H96 101.9 . . ?
C98 C96 H96 101.9 . . ?
C97 C96 H96 101.9 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Ti1 O9 C29 179(3) . . . . ?
O12 Ti1 O9 C29 72(3) . . . . ?
O3 Ti1 O9 C29 -87(3) . . . . ?
O2 Ti1 O9 C29 -7(3) . . . . ?
O9 Ti1 O11 C35 10.1(11) . . . . ?
O12 Ti1 O11 C35 115.1(10) . . . . ?
O3 Ti1 O11 C35 -83.3(10) . . . . ?
O2 Ti1 O11 C35 -147.7(12) . . . . ?
O10 Ti1 O11 C35 -160.9(10) . . . . ?
O14 Ti2 O13 C41 166(3) . . . . ?
O5 Ti2 O13 C41 67(3) . . . . ?
O1 Ti2 O13 C41 -88(3) . . . . ?
O6 Ti2 O13 C41 -12(3) . . . . ?
O13 Ti2 O14 C44 -17.8(12) . . . . ?
O5 Ti2 O14 C44 83.0(12) . . . . ?
O1 Ti2 O14 C44 -114.1(12) . . . . ?
O6 Ti2 O14 C44 153.3(12) . . . . ?
O15 Ti2 O14 C44 167.6(12) . . . . ?
O25 Ti3 O26 C84 11.1(11) . . . . ?
O27 Ti3 O26 C84 115.2(11) . . . . ?
O18 Ti3 O26 C84 -80.1(11) . . . . ?
O17 Ti3 O26 C84 -138.7(16) . . . . ?
O24 Ti3 O26 C84 -160.4(11) . . . . ?
O30 Ti4 O29 C93 123(2) . . . . ?
O20 Ti4 O29 C93 26(2) . . . . ?
O16 Ti4 O29 C93 -126(2) . . . . ?
O21 Ti4 O29 C93 -52(2) . . . . ?
O29 Ti4 O30 C96 -32.4(13) . . . . ?
O20 Ti4 O30 C96 67.2(13) . . . . ?
O16 Ti4 O30 C96 -126.4(12) . . . . ?
O21 Ti4 O30 C96 126.7(18) . . . . ?
O28 Ti4 O30 C96 155.2(13) . . . . ?
Ti2 O1 C1 C14 -5.7(17) . . . . ?
Dy1 O1 C1 C14 -168.1(9) . . . . ?
Ti2 O1 C1 C2 176.1(7) . . . . ?
Dy1 O1 C1 C2 13.7(12) . . . . ?
Ti1 O2 C2 C3 -3.5(17) . . . . ?
Dy1 O2 C2 C3 166.7(8) . . . . ?
Ti1 O2 C2 C1 176.0(7) . . . . ?
Dy1 O2 C2 C1 -13.8(13) . . . . ?
O1 C1 C2 O2 -0.5(15) . . . . ?
C14 C1 C2 O2 -178.7(10) . . . . ?
O1 C1 C2 C3 179.0(10) . . . . ?
C14 C1 C2 C3 0.8(17) . . . . ?
O2 C2 C3 C12 -179.9(10) . . . . ?
C1 C2 C3 C12 0.7(17) . . . . ?
O2 C2 C3 C4 -2.6(18) . . . . ?
C1 C2 C3 C4 177.9(11) . . . . ?
Ti1 O3 C4 C3 -4(2) . . . . ?
Ti1 O3 C4 C5 172.4(8) . . . . ?
C2 C3 C4 O3 6.3(19) . . . . ?
C12 C3 C4 O3 -176.5(11) . . . . ?
C2 C3 C4 C5 -170.2(11) . . . . ?
C12 C3 C4 C5 7.0(18) . . . . ?
O3 C4 C5 C10 174.5(11) . . . . ?
C3 C4 C5 C10 -8.7(18) . . . . ?
O3 C4 C5 C6 -3.4(19) . . . . ?
C3 C4 C5 C6 173.4(12) . . . . ?
C10 C5 C6 C7 3(2) . . . . ?
C4 C5 C6 C7 -179.6(13) . . . . ?
C5 C6 C7 C8 -5(2) . . . . ?
C6 C7 C8 C9 4(3) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C9 C10 C5 -1(2) . . . . ?
C8 C9 C10 C11 179.6(13) . . . . ?
C6 C5 C10 C9 0(2) . . . . ?
C4 C5 C10 C9 -177.7(12) . . . . ?
C6 C5 C10 C11 179.6(12) . . . . ?
C4 C5 C10 C11 1.7(19) . . . . ?
C9 C10 C11 O4 3.7(19) . . . . ?
C5 C10 C11 O4 -175.6(12) . . . . ?
C9 C10 C11 C12 -173.9(12) . . . . ?
C5 C10 C11 C12 6.8(18) . . . . ?
C2 C3 C12 C13 -2.6(17) . . . . ?
C4 C3 C12 C13 -179.9(11) . . . . ?
C2 C3 C12 C11 179.1(11) . . . . ?
C4 C3 C12 C11 1.8(18) . . . . ?
O4 C11 C12 C13 -4(2) . . . . ?
C10 C11 C12 C13 173.3(11) . . . . ?
O4 C11 C12 C3 174.0(12) . . . . ?
C10 C11 C12 C3 -8.5(17) . . . . ?
C3 C12 C13 C14 3.3(19) . . . . ?
C11 C12 C13 C14 -178.4(11) . . . . ?
O1 C1 C14 C13 -178.4(10) . . . . ?
C2 C1 C14 C13 -0.2(17) . . . . ?
C12 C13 C14 C1 -1.9(19) . . . . ?
Ti2 O5 C15 C28 -174.6(10) . . . . ?
Ti2 O5 C15 C16 2.4(15) . . . . ?
Ti2 O6 C16 C17 177.3(10) . . . . ?
Dy1 O6 C16 C17 18.5(19) . . . . ?
Ti2 O6 C16 C15 -3.5(13) . . . . ?
Dy1 O6 C16 C15 -162.3(8) . . . . ?
O5 C15 C16 O6 1.0(16) . . . . ?
C28 C15 C16 O6 178.2(11) . . . . ?
O5 C15 C16 C17 -179.8(11) . . . . ?
C28 C15 C16 C17 -2.6(19) . . . . ?
O6 C16 C17 C26 179.9(11) . . . . ?
C15 C16 C17 C26 0.8(18) . . . . ?
O6 C16 C17 C18 1.9(19) . . . . ?
C15 C16 C17 C18 -177.2(11) . . . . ?
Dy1 O7 C18 C17 -7.8(18) . . . . ?
Dy1 O7 C18 C19 174.4(7) . . . . ?
C26 C17 C18 O7 174.9(11) . . . . ?
C16 C17 C18 O7 -7.0(18) . . . . ?
C26 C17 C18 C19 -7.4(17) . . . . ?
C16 C17 C18 C19 170.7(11) . . . . ?
O7 C18 C19 C20 4.1(16) . . . . ?
C17 C18 C19 C20 -173.7(11) . . . . ?
O7 C18 C19 C24 -174.3(10) . . . . ?
C17 C18 C19 C24 7.8(16) . . . . ?
C24 C19 C20 C21 -1.4(19) . . . . ?
C18 C19 C20 C21 -179.8(11) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C21 C22 C23 C24 1.1(19) . . . . ?
C20 C19 C24 C23 0.8(18) . . . . ?
C18 C19 C24 C23 179.2(10) . . . . ?
C20 C19 C24 C25 -179.4(11) . . . . ?
C18 C19 C24 C25 -1.0(17) . . . . ?
C22 C23 C24 C19 -0.6(18) . . . . ?
C22 C23 C24 C25 179.6(11) . . . . ?
C19 C24 C25 O8 172.5(12) . . . . ?
C23 C24 C25 O8 -7.7(19) . . . . ?
C19 C24 C25 C26 -6.0(17) . . . . ?
C23 C24 C25 C26 173.8(11) . . . . ?
C16 C17 C26 C27 -0.8(19) . . . . ?
C18 C17 C26 C27 177.3(12) . . . . ?
C16 C17 C26 C25 -178.0(11) . . . . ?
C18 C17 C26 C25 0.1(18) . . . . ?
O8 C25 C26 C27 10.8(19) . . . . ?
C24 C25 C26 C27 -170.7(11) . . . . ?
O8 C25 C26 C17 -171.9(12) . . . . ?
C24 C25 C26 C17 6.6(18) . . . . ?
C17 C26 C27 C28 2(2) . . . . ?
C25 C26 C27 C28 179.8(12) . . . . ?
O5 C15 C28 C27 -178.9(11) . . . . ?
C16 C15 C28 C27 4.1(19) . . . . ?
C26 C27 C28 C15 -4(2) . . . . ?
Ti1 O9 C29 C30 31(4) . . . . ?
Ti1 O9 C29 C31 160(3) . . . . ?
Ti1 O10 C32 C33 -103.4(12) . . . . ?
Ti1 O10 C32 C34 130.1(10) . . . . ?
Ti1 O11 C35 C37 -161.5(9) . . . . ?
Ti1 O11 C35 C36 74.3(14) . . . . ?
Ti1 O12 C38 C39 80.7(10) . . . . ?
Dy1 O12 C38 C39 -113.8(8) . . . . ?
Ti1 O12 C38 C40 -48.8(12) . . . . ?
Dy1 O12 C38 C40 116.7(8) . . . . ?
Ti2 O13 C41 C43 -172(2) . . . . ?
Ti2 O13 C41 C42 -43(3) . . . . ?
Ti2 O14 C44 C46 -65.4(16) . . . . ?
Ti2 O14 C44 C45 167.2(9) . . . . ?
Ti2 O15 C47 C48 111.7(11) . . . . ?
Ti2 O15 C47 C49 -125.0(11) . . . . ?
Ti4 O16 C50 C63 -21.0(18) . . . . ?
Dy2 O16 C50 C63 -178.7(10) . . . . ?
Ti4 O16 C50 C51 159.0(9) . . . . ?
Dy2 O16 C50 C51 1.4(15) . . . . ?
Ti3 O17 C51 C52 -15.0(19) . . . . ?
Dy2 O17 C51 C52 174.0(9) . . . . ?
Ti3 O17 C51 C50 162.1(9) . . . . ?
Dy2 O17 C51 C50 -8.9(15) . . . . ?
O16 C50 C51 O17 4.9(18) . . . . ?
C63 C50 C51 O17 -175.0(12) . . . . ?
O16 C50 C51 C52 -178.0(11) . . . . ?
C63 C50 C51 C52 2(2) . . . . ?
O17 C51 C52 C61 179.0(11) . . . . ?
C50 C51 C52 C61 2.0(19) . . . . ?
O17 C51 C52 C53 -1(2) . . . . ?
C50 C51 C52 C53 -178.2(12) . . . . ?
Ti3 O18 C53 C52 2(2) . . . . ?
Ti3 O18 C53 C54 -177.9(8) . . . . ?
C51 C52 C53 O18 8(2) . . . . ?
C61 C52 C53 O18 -172.5(12) . . . . ?
C51 C52 C53 C54 -172.8(12) . . . . ?
C61 C52 C53 C54 7.0(19) . . . . ?
O18 C53 C54 C59 177.1(11) . . . . ?
C52 C53 C54 C59 -2.4(18) . . . . ?
O18 C53 C54 C55 -6.3(18) . . . . ?
C52 C53 C54 C55 174.2(12) . . . . ?
C59 C54 C55 C56 -1(2) . . . . ?
C53 C54 C55 C56 -178.0(12) . . . . ?
C54 C55 C56 C57 0(2) . . . . ?
C55 C56 C57 C58 0(2) . . . . ?
C56 C57 C58 C59 2(2) . . . . ?
C55 C54 C59 C58 3(2) . . . . ?
C53 C54 C59 C58 179.3(12) . . . . ?
C55 C54 C59 C60 179.3(12) . . . . ?
C53 C54 C59 C60 -4.1(19) . . . . ?
C57 C58 C59 C54 -3(2) . . . . ?
C57 C58 C59 C60 -179.4(13) . . . . ?
C54 C59 C60 O19 -173.4(12) . . . . ?
C58 C59 C60 O19 3(2) . . . . ?
C54 C59 C60 C61 6.2(19) . . . . ?
C58 C59 C60 C61 -177.1(12) . . . . ?
C51 C52 C61 C62 -4(2) . . . . ?
C53 C52 C61 C62 176.4(13) . . . . ?
C51 C52 C61 C60 175.0(12) . . . . ?
C53 C52 C61 C60 -5(2) . . . . ?
O19 C60 C61 C62 -3(2) . . . . ?
C59 C60 C61 C62 177.0(13) . . . . ?
O19 C60 C61 C52 177.9(12) . . . . ?
C59 C60 C61 C52 -1.8(19) . . . . ?
C52 C61 C62 C63 2(2) . . . . ?
C60 C61 C62 C63 -177.2(12) . . . . ?
O16 C50 C63 C62 175.7(12) . . . . ?
C51 C50 C63 C62 -4(2) . . . . ?
C61 C62 C63 C50 3(2) . . . . ?
Ti4 O20 C64 C77 174.9(10) . . . . ?
Ti4 O20 C64 C65 -2.0(15) . . . . ?
Ti4 O21 C65 C66 -178.2(10) . . . . ?
Dy2 O21 C65 C66 7(2) . . . . ?
Ti4 O21 C65 C64 -0.1(13) . . . . ?
Dy2 O21 C65 C64 -175.0(8) . . . . ?
O20 C64 C65 O21 1.3(17) . . . . ?
C77 C64 C65 O21 -175.7(11) . . . . ?
O20 C64 C65 C66 179.5(11) . . . . ?
C77 C64 C65 C66 2.5(19) . . . . ?
O21 C65 C66 C75 178.3(12) . . . . ?
C64 C65 C66 C75 0.4(19) . . . . ?
O21 C65 C66 C67 -5(2) . . . . ?
C64 C65 C66 C67 176.7(12) . . . . ?
Dy2 O22 C67 C66 -1(2) . . . . ?
Dy2 O22 C67 C68 -179.6(8) . . . . ?
C65 C66 C67 O22 3(2) . . . . ?
C75 C66 C67 O22 178.8(12) . . . . ?
C65 C66 C67 C68 -179.2(11) . . . . ?
C75 C66 C67 C68 -3.1(19) . . . . ?
O22 C67 C68 C69 -3.4(19) . . . . ?
C66 C67 C68 C69 178.5(13) . . . . ?
O22 C67 C68 C73 177.8(12) . . . . ?
C66 C67 C68 C73 -0.4(19) . . . . ?
C73 C68 C69 C70 -2(2) . . . . ?
C67 C68 C69 C70 178.9(13) . . . . ?
C68 C69 C70 C71 0(2) . . . . ?
C69 C70 C71 C72 1(2) . . . . ?
C70 C71 C72 C73 0(2) . . . . ?
C71 C72 C73 C68 -2(2) . . . . ?
C71 C72 C73 C74 177.2(14) . . . . ?
C69 C68 C73 C72 3(2) . . . . ?
C67 C68 C73 C72 -177.9(12) . . . . ?
C69 C68 C73 C74 -176.3(13) . . . . ?
C67 C68 C73 C74 3(2) . . . . ?
C72 C73 C74 O23 -1(2) . . . . ?
C68 C73 C74 O23 178.2(13) . . . . ?
C72 C73 C74 C75 179.1(12) . . . . ?
C68 C73 C74 C75 -1(2) . . . . ?
C65 C66 C75 C76 -3(2) . . . . ?
C67 C66 C75 C76 -179.3(12) . . . . ?
C65 C66 C75 C74 -179.5(12) . . . . ?
C67 C66 C75 C74 4.2(19) . . . . ?
O23 C74 C75 C76 2(2) . . . . ?
C73 C74 C75 C76 -178.5(13) . . . . ?
O23 C74 C75 C66 178.4(13) . . . . ?
C73 C74 C75 C66 -2(2) . . . . ?
C66 C75 C76 C77 3(2) . . . . ?
C74 C75 C76 C77 179.1(12) . . . . ?
C75 C76 C77 C64 0(2) . . . . ?
O20 C64 C77 C76 -179.6(12) . . . . ?
C65 C64 C77 C76 -3(2) . . . . ?
Ti3 O24 C78 C79 34(3) . . . . ?
Ti3 O24 C78 C80 179.9(10) . . . . ?
Ti3 O26 C84 C85 -156.4(9) . . . . ?
Ti3 O26 C84 C86 77.8(14) . . . . ?
Ti3 O27 C87 C88 75.4(12) . . . . ?
Dy2 O27 C87 C88 -109.3(9) . . . . ?
Ti3 O27 C87 C89 -51.4(13) . . . . ?
Dy2 O27 C87 C89 123.8(9) . . . . ?
Ti4 O28 C90 C91 -137.6(15) . . . . ?
Ti4 O28 C90 C92 79.1(19) . . . . ?
Ti4 O29 C93 C95 9(3) . . . . ?
Ti4 O29 C93 C94 -132.3(19) . . . . ?
Ti4 O30 C96 C98 -98.3(17) . . . . ?
Ti4 O30 C96 C97 120.0(15) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1547948'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
#CCDC 1547948
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Weihui Fang'
_cambridge_user_crsid            wf250
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             wf048-Tb-3
_cambridge_data_id               DW_B2_0236
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT220_4                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.1 Ratio 
RESPONSE: It may be possible to model some of the coordinated isopropyl
molecules with split-atom sites. It was considered that this would add little
to the model, so it was not implemented. The resulting range of Ueq values
gives rise to this alert.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H63 Cl2 O15 Tb Ti2'
_chemical_formula_sum            'C49 H63 Cl2 O15 Tb Ti2'
_chemical_formula_weight         1217.61

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'
Cl Cl 0.3639 0.7018 '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'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4971(4)
_cell_length_b                   15.5805(4)
_cell_length_c                   22.8741(6)
_cell_angle_alpha                85.1389(13)
_cell_angle_beta                 79.6785(13)
_cell_angle_gamma                86.4276(14)
_cell_volume                     5407.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9739
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      66.70

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    10.206
_shelx_estimated_absorpt_T_min   0.150
_shelx_estimated_absorpt_T_max   0.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2689
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62819
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.850
_diffrn_reflns_theta_max         66.793
_diffrn_reflns_theta_full        66.793
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             19033
_reflns_number_gt                15059
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
Geometrical restraints were applied to all of the coordinated isopropyl
molecules. ISOR restraints were also applied to all O and C atoms. It
may be possible to model some of the isopropyl molecules with split-atom
sites. It was considered that this would add little to the model, so it
was not implemented. The H atoms on the neutral isopropanol molecules
(clear from their Ti---O distances) were placed along the O...Cl vectors
to form hydrogen bonds.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0103P)²+39.3831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19033
_refine_ls_number_parameters     1271
_refine_ls_number_restraints     824
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.127

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
Tb1 Tb 0.47789(2) 0.75521(2) 0.20347(2) 0.01933(9) Uani 1 1 d . . . . .
Tb2 Tb 0.95732(3) 0.27271(3) 0.24222(2) 0.03183(11) Uani 1 1 d . . . . .
Ti1 Ti 0.42798(7) 0.54745(7) 0.17572(4) 0.0222(2) Uani 1 1 d . . . . .
Ti2 Ti 0.59188(7) 0.83694(7) 0.31067(4) 0.0216(2) Uani 1 1 d . . . . .
Ti3 Ti 0.84429(8) 0.30128(7) 0.38972(5) 0.0279(3) Uani 1 1 d . . . . .
Ti4 Ti 1.04578(8) 0.07983(8) 0.16941(5) 0.0350(3) Uani 1 1 d . . . . .
Cl1 Cl 0.31835(11) 0.77328(11) 0.26789(8) 0.0399(4) Uani 1 1 d . . . . .
Cl2 Cl 0.63331(10) 0.74075(10) 0.13208(7) 0.0318(3) Uani 1 1 d . . . . .
Cl3 Cl 0.81536(13) 0.26260(14) 0.19556(9) 0.0545(5) Uani 1 1 d . . . . .
Cl4 Cl 1.10458(13) 0.29651(17) 0.28153(10) 0.0624(6) Uani 1 1 d . . . . .
O1 O 0.5441(3) 0.7259(3) 0.28986(17) 0.0226(9) Uani 1 1 d . U . . .
O2 O 0.4735(3) 0.6105(2) 0.23999(16) 0.0233(9) Uani 1 1 d . U . . .
O3 O 0.4172(3) 0.4514(3) 0.24445(18) 0.0316(11) Uani 1 1 d . U . . .
O4 O 0.4996(4) 0.3835(3) 0.4622(2) 0.0448(13) Uani 1 1 d . U . . .
O5 O 0.6286(3) 0.9546(3) 0.28871(19) 0.0319(11) Uani 1 1 d . U . . .
O6 O 0.5323(3) 0.8748(2) 0.23522(16) 0.0202(9) Uani 1 1 d . U . . .
O7 O 0.4450(3) 0.8741(3) 0.14179(18) 0.0285(10) Uani 1 1 d . U . . .
O8 O 0.5580(4) 1.1888(3) 0.0616(2) 0.0542(15) Uani 1 1 d . U . . .
O9 O 0.5326(3) 0.5084(3) 0.14337(19) 0.0303(10) Uani 1 1 d D U . . .
O10 O 0.3023(3) 0.5864(3) 0.23035(19) 0.0347(11) Uani 1 1 d D U . . .
H1 H 0.306684 0.636934 0.240507 0.052 Uiso 1 1 d R U . . .
O11 O 0.3626(3) 0.4938(3) 0.13448(18) 0.0295(10) Uani 1 1 d D U . . .
O12 O 0.4273(3) 0.6660(2) 0.14223(16) 0.0220(9) Uani 1 1 d D U . . .
O13 O 0.4996(3) 0.8581(3) 0.36550(19) 0.0320(10) Uani 1 1 d D U . . .
O14 O 0.6692(3) 0.8043(3) 0.35838(18) 0.0331(11) Uani 1 1 d D U . . .
O15 O 0.6986(3) 0.8007(3) 0.2403(2) 0.0377(11) Uani 1 1 d D U . . .
H2 H 0.680566 0.784086 0.210389 0.057 Uiso 1 1 d R U . . .
O16 O 0.9682(3) 0.1193(3) 0.24585(19) 0.0317(10) Uani 1 1 d . U . . .
O17 O 0.9117(3) 0.2056(3) 0.33830(19) 0.0305(10) Uani 1 1 d . U . . .
O18 O 0.8529(3) 0.2032(3) 0.4562(2) 0.0378(11) Uani 1 1 d . U . . .
O19 O 0.9147(4) -0.1403(3) 0.4761(3) 0.0572(15) Uani 1 1 d . U . . .
O20 O 1.1005(3) 0.1021(3) 0.0873(2) 0.0399(12) Uani 1 1 d . U . . .
O21 O 1.0359(3) 0.2179(3) 0.15711(19) 0.0345(11) Uani 1 1 d . U . . .
O22 O 0.9960(3) 0.3878(3) 0.1716(2) 0.0399(12) Uani 1 1 d . U . . .
O23 O 1.1632(4) 0.4650(4) -0.0532(2) 0.0577(15) Uani 1 1 d . U . . .
O24 O 0.9775(3) 0.3165(4) 0.4057(2) 0.0497(14) Uani 1 1 d D U . . .
H3 H 1.011438 0.311144 0.372490 0.075 Uiso 1 1 d R U . . .
O25 O 0.7414(3) 0.2694(3) 0.3812(2) 0.0365(11) Uani 1 1 d D U . . .
O26 O 0.8076(3) 0.3810(3) 0.44155(19) 0.0325(10) Uani 1 1 d D U . . .
O27 O 0.8814(3) 0.3644(3) 0.31307(19) 0.0319(10) Uani 1 1 d D U . . .
O28 O 0.9185(4) 0.0946(4) 0.1401(2) 0.0572(15) Uani 1 1 d D U . . .
H4 H 0.891251 0.138994 0.154816 0.086 Uiso 1 1 d R U . . .
O29 O 1.1427(3) 0.0781(3) 0.2019(2) 0.0434(12) Uani 1 1 d D U . . .
O30 O 1.0397(4) -0.0340(3) 0.1671(2) 0.0526(15) Uani 1 1 d D U . . .
C1 C 0.5298(4) 0.6502(4) 0.3215(3) 0.0203(12) Uani 1 1 d . U . . .
C2 C 0.4907(4) 0.5876(4) 0.2937(2) 0.0194(12) Uani 1 1 d . U . . .
C3 C 0.4726(4) 0.5062(4) 0.3234(2) 0.0181(12) Uani 1 1 d . U . . .
C4 C 0.4308(4) 0.4427(4) 0.2969(3) 0.0244(13) Uani 1 1 d . U . . .
C5 C 0.4023(4) 0.3624(4) 0.3326(3) 0.0276(14) Uani 1 1 d . U . . .
C6 C 0.3533(5) 0.3057(5) 0.3094(3) 0.0455(19) Uani 1 1 d . U . . .
H6 H 0.339013 0.318089 0.270785 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3258(6) 0.2316(5) 0.3429(4) 0.058(2) Uani 1 1 d . U . . .
H7 H 0.290966 0.193575 0.327833 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3484(6) 0.2124(5) 0.3980(4) 0.056(2) Uani 1 1 d . U . . .
H8 H 0.329644 0.160848 0.420670 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3981(5) 0.2671(5) 0.4208(3) 0.0429(18) Uani 1 1 d . U . . .
H9 H 0.414425 0.252492 0.458633 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4245(4) 0.3439(4) 0.3887(3) 0.0275(14) Uani 1 1 d . U . . .
C11 C 0.4749(4) 0.4041(4) 0.4146(3) 0.0256(14) Uani 1 1 d . U . . .
C12 C 0.4945(4) 0.4879(4) 0.3815(2) 0.0213(12) Uani 1 1 d . U . . .
C13 C 0.5337(4) 0.5487(4) 0.4064(3) 0.0268(14) Uani 1 1 d . U . . .
H13 H 0.549701 0.535358 0.444434 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5507(4) 0.6295(4) 0.3772(3) 0.0252(13) Uani 1 1 d . U . . .
H14 H 0.577032 0.670809 0.395837 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6075(4) 0.9960(4) 0.2406(3) 0.0280(14) Uani 1 1 d . U . . .
C16 C 0.5524(4) 0.9525(4) 0.2097(2) 0.0206(12) Uani 1 1 d . U . . .
C17 C 0.5251(4) 0.9914(4) 0.1586(3) 0.0218(13) Uani 1 1 d . U . . .
C18 C 0.4672(4) 0.9504(4) 0.1279(2) 0.0213(13) Uani 1 1 d . U . . .
C19 C 0.4297(4) 0.9990(4) 0.0794(3) 0.0239(13) Uani 1 1 d . U . . .
C20 C 0.3676(4) 0.9635(4) 0.0533(3) 0.0314(15) Uani 1 1 d . U . . .
H20 H 0.349080 0.907209 0.067033 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3323(4) 1.0076(5) 0.0080(3) 0.0365(16) Uani 1 1 d . U . . .
H21 H 0.289356 0.982545 -0.009180 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3603(5) 1.0899(5) -0.0125(3) 0.0389(17) Uani 1 1 d . U . . .
H22 H 0.336088 1.120998 -0.043769 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4222(4) 1.1262(5) 0.0119(3) 0.0341(16) Uani 1 1 d . U . . .
H23 H 0.440991 1.182117 -0.002698 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4585(4) 1.0814(4) 0.0586(3) 0.0268(14) Uani 1 1 d . U . . .
C25 C 0.5258(5) 1.1212(4) 0.0838(3) 0.0317(15) Uani 1 1 d . U . . .
C26 C 0.5536(4) 1.0763(4) 0.1377(3) 0.0287(14) Uani 1 1 d . U . . .
C27 C 0.6071(5) 1.1159(4) 0.1676(3) 0.0353(16) Uani 1 1 d . U . . .
H27 H 0.626077 1.171725 0.153004 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6343(5) 1.0775(4) 0.2185(3) 0.0355(16) Uani 1 1 d . U . . .
H28 H 0.671342 1.106896 0.238163 0.043 Uiso 1 1 calc R U . . .
C29 C 0.6249(4) 0.4902(5) 0.1274(3) 0.0437(18) Uani 1 1 d D U . . .
H29 H 0.648188 0.537072 0.097112 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6687(6) 0.4950(6) 0.1795(3) 0.061(2) Uani 1 1 d D U . . .
H30A H 0.732425 0.487245 0.167113 0.091 Uiso 1 1 calc R U . . .
H30B H 0.648085 0.449498 0.210186 0.091 Uiso 1 1 calc R U . . .
H30C H 0.654596 0.551435 0.195725 0.091 Uiso 1 1 calc R U . . .
C31 C 0.6414(7) 0.4082(7) 0.0977(6) 0.104(4) Uani 1 1 d D U . . .
H31A H 0.704625 0.398637 0.083923 0.155 Uiso 1 1 calc R U . . .
H31B H 0.610828 0.411545 0.063546 0.155 Uiso 1 1 calc R U . . .
H31C H 0.619707 0.360379 0.126032 0.155 Uiso 1 1 calc R U . . .
C32 C 0.2273(4) 0.5371(5) 0.2520(3) 0.0453(19) Uani 1 1 d D U . . .
H32 H 0.245754 0.475183 0.246553 0.054 Uiso 1 1 calc R U . . .
C33 C 0.1580(6) 0.5607(7) 0.2154(4) 0.078(3) Uani 1 1 d D U . . .
H33A H 0.113365 0.517297 0.223781 0.117 Uiso 1 1 calc R U . . .
H33B H 0.184271 0.563028 0.173078 0.117 Uiso 1 1 calc R U . . .
H33C H 0.130638 0.617208 0.225360 0.117 Uiso 1 1 calc R U . . .
C34 C 0.1983(6) 0.5452(8) 0.3175(3) 0.080(3) Uani 1 1 d D U . . .
H34A H 0.151108 0.505992 0.332799 0.120 Uiso 1 1 calc R U . . .
H34B H 0.176899 0.604706 0.324262 0.120 Uiso 1 1 calc R U . . .
H34C H 0.248055 0.530392 0.338122 0.120 Uiso 1 1 calc R U . . .
C35 C 0.3784(5) 0.4271(4) 0.0938(3) 0.0416(18) Uani 1 1 d D U . . .
H35 H 0.433922 0.438938 0.065213 0.050 Uiso 1 1 calc R U . . .
C36 C 0.3912(7) 0.3420(5) 0.1273(4) 0.077(3) Uani 1 1 d D U . . .
H36A H 0.404370 0.296753 0.099288 0.115 Uiso 1 1 calc R U . . .
H36B H 0.337544 0.329084 0.155767 0.115 Uiso 1 1 calc R U . . .
H36C H 0.440176 0.344252 0.148875 0.115 Uiso 1 1 calc R U . . .
C37 C 0.3054(6) 0.4317(7) 0.0593(4) 0.083(3) Uani 1 1 d D U . . .
H37A H 0.316062 0.387534 0.030437 0.124 Uiso 1 1 calc R U . . .
H37B H 0.301926 0.488840 0.038177 0.124 Uiso 1 1 calc R U . . .
H37C H 0.249902 0.421676 0.086612 0.124 Uiso 1 1 calc R U . . .
C38 C 0.4164(4) 0.6962(4) 0.0825(2) 0.0276(14) Uani 1 1 d D U . . .
H38 H 0.434639 0.757184 0.076047 0.033 Uiso 1 1 calc R U . . .
C39 C 0.3220(4) 0.6979(5) 0.0764(3) 0.049(2) Uani 1 1 d D U . . .
H39A H 0.314930 0.724979 0.037206 0.073 Uiso 1 1 calc R U . . .
H39B H 0.286796 0.731079 0.107600 0.073 Uiso 1 1 calc R U . . .
H39C H 0.302207 0.638823 0.080548 0.073 Uiso 1 1 calc R U . . .
C40 C 0.4772(4) 0.6459(4) 0.0374(3) 0.0386(17) Uani 1 1 d D U . . .
H40A H 0.477691 0.674408 -0.002489 0.058 Uiso 1 1 calc R U . . .
H40B H 0.456922 0.587310 0.038678 0.058 Uiso 1 1 calc R U . . .
H40C H 0.536723 0.643104 0.046701 0.058 Uiso 1 1 calc R U . . .
C41 C 0.4156(5) 0.8878(5) 0.3928(3) 0.053(2) Uani 1 1 d D U . . .
H41 H 0.371778 0.849925 0.382231 0.064 Uiso 1 1 calc R U . . .
C42 C 0.3980(8) 0.9762(6) 0.3672(6) 0.111(5) Uani 1 1 d D U . . .
H42A H 0.341309 0.999159 0.387565 0.167 Uiso 1 1 calc R U . . .
H42B H 0.396633 0.974852 0.324621 0.167 Uiso 1 1 calc R U . . .
H42C H 0.444583 1.013163 0.372423 0.167 Uiso 1 1 calc R U . . .
C43 C 0.4105(9) 0.8770(10) 0.4582(4) 0.130(5) Uani 1 1 d D U . . .
H43A H 0.349426 0.886277 0.477829 0.196 Uiso 1 1 calc R U . . .
H43B H 0.446894 0.919050 0.470477 0.196 Uiso 1 1 calc R U . . .
H43C H 0.431846 0.818515 0.469574 0.196 Uiso 1 1 calc R U . . .
C44 C 0.6790(5) 0.8107(4) 0.4185(3) 0.048(2) Uani 1 1 d D U . . .
H44 H 0.624108 0.790550 0.444742 0.057 Uiso 1 1 calc R U . . .
C45 C 0.7532(6) 0.7506(5) 0.4318(4) 0.068(3) Uani 1 1 d D U . . .
H45A H 0.759376 0.753070 0.473486 0.101 Uiso 1 1 calc R U . . .
H45B H 0.807683 0.767667 0.405712 0.101 Uiso 1 1 calc R U . . .
H45C H 0.741138 0.691633 0.424843 0.101 Uiso 1 1 calc R U . . .
C46 C 0.6881(6) 0.9023(4) 0.4295(4) 0.060(2) Uani 1 1 d D U . . .
H46A H 0.696361 0.905636 0.470756 0.090 Uiso 1 1 calc R U . . .
H46B H 0.635009 0.936411 0.422870 0.090 Uiso 1 1 calc R U . . .
H46C H 0.739081 0.925103 0.402211 0.090 Uiso 1 1 calc R U . . .
C47 C 0.7894(5) 0.8118(6) 0.2369(4) 0.073(3) Uani 1 1 d D U . . .
H47 H 0.797042 0.845516 0.270716 0.088 Uiso 1 1 calc R U . . .
C48 C 0.8304(9) 0.7252(7) 0.2453(6) 0.126(5) Uani 1 1 d D U . . .
H48A H 0.889326 0.729916 0.254259 0.189 Uiso 1 1 calc R U . . .
H48B H 0.834537 0.695302 0.208807 0.189 Uiso 1 1 calc R U . . .
H48C H 0.794607 0.692525 0.278453 0.189 Uiso 1 1 calc R U . . .
C49 C 0.8223(8) 0.8627(8) 0.1801(5) 0.117(5) Uani 1 1 d D U . . .
H49A H 0.882036 0.879734 0.180293 0.175 Uiso 1 1 calc R U . . .
H49B H 0.783789 0.914417 0.176054 0.175 Uiso 1 1 calc R U . . .
H49C H 0.822679 0.827533 0.146471 0.175 Uiso 1 1 calc R U . . .
C50 C 0.9502(4) 0.0731(4) 0.2981(3) 0.0294(14) Uani 1 1 d . U . . .
C51 C 0.9206(4) 0.1211(4) 0.3492(3) 0.0286(14) Uani 1 1 d . U . . .
C52 C 0.9038(4) 0.0779(4) 0.4060(3) 0.0258(13) Uani 1 1 d . U . . .
C53 C 0.8735(4) 0.1247(4) 0.4584(3) 0.0277(14) Uani 1 1 d . U . . .
C54 C 0.8652(4) 0.0781(4) 0.5182(3) 0.0301(15) Uani 1 1 d . U . . .
C55 C 0.8430(5) 0.1231(5) 0.5689(3) 0.0427(18) Uani 1 1 d . U . . .
H55 H 0.832084 0.183865 0.565163 0.051 Uiso 1 1 calc R U . . .
C56 C 0.8367(5) 0.0809(5) 0.6245(3) 0.049(2) Uani 1 1 d . U . . .
H56 H 0.820111 0.112030 0.659036 0.058 Uiso 1 1 calc R U . . .
C57 C 0.8547(5) -0.0080(6) 0.6302(4) 0.051(2) Uani 1 1 d . U . . .
H57 H 0.852883 -0.036794 0.668685 0.061 Uiso 1 1 calc R U . . .
C58 C 0.8749(5) -0.0541(5) 0.5807(3) 0.0436(18) Uani 1 1 d . U . . .
H58 H 0.884441 -0.114922 0.585083 0.052 Uiso 1 1 calc R U . . .
C59 C 0.8816(4) -0.0115(4) 0.5237(3) 0.0332(15) Uani 1 1 d . U . . .
C60 C 0.9043(4) -0.0614(4) 0.4708(3) 0.0366(16) Uani 1 1 d . U . . .
C61 C 0.9162(4) -0.0136(4) 0.4117(3) 0.0309(15) Uani 1 1 d . U . . .
C62 C 0.9410(5) -0.0584(5) 0.3621(3) 0.0441(19) Uani 1 1 d . U . . .
H62 H 0.947177 -0.119547 0.366278 0.053 Uiso 1 1 calc R U . . .
C63 C 0.9572(5) -0.0162(4) 0.3057(3) 0.0406(18) Uani 1 1 d . U . . .
H63 H 0.973412 -0.048877 0.271852 0.049 Uiso 1 1 calc R U . . .
C64 C 1.1082(4) 0.1822(5) 0.0640(3) 0.0346(16) Uani 1 1 d . U . . .
C65 C 1.0713(4) 0.2477(4) 0.1020(3) 0.0270(14) Uani 1 1 d . U . . .
C66 C 1.0740(4) 0.3346(5) 0.0814(3) 0.0314(15) Uani 1 1 d . U . . .
C67 C 1.0344(4) 0.4028(4) 0.1184(3) 0.0298(15) Uani 1 1 d . U . . .
C68 C 1.0400(5) 0.4934(5) 0.0943(3) 0.0357(16) Uani 1 1 d . U . . .
C69 C 1.0001(6) 0.5594(5) 0.1287(4) 0.048(2) Uani 1 1 d . U . . .
H69 H 0.968072 0.545718 0.167448 0.058 Uiso 1 1 calc R U . . .
C70 C 1.0068(6) 0.6445(5) 0.1067(4) 0.053(2) Uani 1 1 d . U . . .
H70 H 0.979647 0.688992 0.130633 0.064 Uiso 1 1 calc R U . . .
C71 C 1.0529(6) 0.6654(6) 0.0502(4) 0.057(2) Uani 1 1 d . U . . .
H71 H 1.058006 0.724031 0.035496 0.068 Uiso 1 1 calc R U . . .
C72 C 1.0913(5) 0.6005(5) 0.0153(4) 0.049(2) Uani 1 1 d . U . . .
H72 H 1.121762 0.614770 -0.023852 0.059 Uiso 1 1 calc R U . . .
C73 C 1.0858(5) 0.5146(5) 0.0367(3) 0.0400(17) Uani 1 1 d . U . . .
C74 C 1.1253(5) 0.4456(5) -0.0022(3) 0.0402(17) Uani 1 1 d . U . . .
C75 C 1.1182(4) 0.3557(5) 0.0221(3) 0.0356(16) Uani 1 1 d . U . . .
C76 C 1.1552(5) 0.2908(5) -0.0135(3) 0.0395(17) Uani 1 1 d . U . . .
H76 H 1.185191 0.305570 -0.052720 0.047 Uiso 1 1 calc R U . . .
C77 C 1.1495(5) 0.2054(5) 0.0066(3) 0.0401(17) Uani 1 1 d . U . . .
H77 H 1.174098 0.162028 -0.019104 0.048 Uiso 1 1 calc R U . . .
C78 C 1.0168(6) 0.3519(8) 0.4488(4) 0.084(3) Uani 1 1 d D U . . .
H78 H 1.004888 0.415216 0.440468 0.100 Uiso 1 1 calc R U . . .
C79 C 0.9745(7) 0.3378(9) 0.5110(4) 0.104(4) Uani 1 1 d D U . . .
H79A H 0.998266 0.376383 0.535202 0.155 Uiso 1 1 calc R U . . .
H79B H 0.985864 0.277794 0.525190 0.155 Uiso 1 1 calc R U . . .
H79C H 0.911086 0.349873 0.514239 0.155 Uiso 1 1 calc R U . . .
C80 C 1.1140(5) 0.3442(8) 0.4354(4) 0.084(3) Uani 1 1 d D U . . .
H80A H 1.138104 0.375029 0.463958 0.126 Uiso 1 1 calc R U . . .
H80B H 1.134647 0.369152 0.394912 0.126 Uiso 1 1 calc R U . . .
H80C H 1.133499 0.283156 0.438531 0.126 Uiso 1 1 calc R U . . .
C81 C 0.6635(5) 0.2309(5) 0.3746(4) 0.057(2) Uani 1 1 d D U . . .
H81 H 0.618458 0.242982 0.410463 0.068 Uiso 1 1 calc R U . . .
C82 C 0.6292(5) 0.2727(5) 0.3213(3) 0.049(2) Uani 1 1 d D U . . .
H82A H 0.576292 0.244455 0.316627 0.074 Uiso 1 1 calc R U . . .
H82B H 0.674055 0.266913 0.285551 0.074 Uiso 1 1 calc R U . . .
H82C H 0.614777 0.333915 0.326808 0.074 Uiso 1 1 calc R U . . .
C83 C 0.6777(7) 0.1358(4) 0.3747(5) 0.069(3) Uani 1 1 d D U . . .
H83A H 0.622890 0.110161 0.371139 0.103 Uiso 1 1 calc R U . . .
H83B H 0.696255 0.113048 0.411971 0.103 Uiso 1 1 calc R U . . .
H83C H 0.723367 0.121441 0.340921 0.103 Uiso 1 1 calc R U . . .
C84 C 0.7279(5) 0.4089(4) 0.4774(3) 0.0460(19) Uani 1 1 d D U . . .
H84 H 0.680032 0.408645 0.453394 0.055 Uiso 1 1 calc R U . . .
C85 C 0.7355(7) 0.4997(4) 0.4918(4) 0.076(3) Uani 1 1 d D U . . .
H85A H 0.680933 0.519331 0.516831 0.114 Uiso 1 1 calc R U . . .
H85B H 0.745839 0.537033 0.454743 0.114 Uiso 1 1 calc R U . . .
H85C H 0.784617 0.502321 0.513115 0.114 Uiso 1 1 calc R U . . .
C86 C 0.7054(7) 0.3479(5) 0.5313(4) 0.079(3) Uani 1 1 d D U . . .
H86A H 0.646991 0.364126 0.552907 0.118 Uiso 1 1 calc R U . . .
H86B H 0.748889 0.350496 0.557347 0.118 Uiso 1 1 calc R U . . .
H86C H 0.705691 0.289110 0.519073 0.118 Uiso 1 1 calc R U . . .
C87 C 0.8639(4) 0.4539(4) 0.2961(3) 0.0387(17) Uani 1 1 d D U . . .
H87 H 0.881878 0.462428 0.251835 0.046 Uiso 1 1 calc R U . . .
C88 C 0.9200(5) 0.5087(5) 0.3235(4) 0.060(2) Uani 1 1 d D U . . .
H88A H 0.914402 0.568683 0.307303 0.090 Uiso 1 1 calc R U . . .
H88B H 0.981501 0.487701 0.314325 0.090 Uiso 1 1 calc R U . . .
H88C H 0.900720 0.505566 0.366820 0.090 Uiso 1 1 calc R U . . .
C89 C 0.7680(4) 0.4782(5) 0.3107(4) 0.048(2) Uani 1 1 d D U . . .
H89A H 0.756438 0.535421 0.291544 0.072 Uiso 1 1 calc R U . . .
H89B H 0.750306 0.479269 0.353931 0.072 Uiso 1 1 calc R U . . .
H89C H 0.734480 0.435815 0.296040 0.072 Uiso 1 1 calc R U . . .
C90 C 0.8988(8) 0.0917(7) 0.0812(4) 0.093(4) Uani 1 1 d D U . . .
H90 H 0.952118 0.115734 0.055298 0.112 Uiso 1 1 calc R U . . .
C91 C 0.8284(9) 0.1509(8) 0.0653(6) 0.114(5) Uani 1 1 d D U . . .
H91A H 0.825690 0.148171 0.022981 0.172 Uiso 1 1 calc R U . . .
H91B H 0.839925 0.209777 0.072637 0.172 Uiso 1 1 calc R U . . .
H91C H 0.772254 0.134358 0.089479 0.172 Uiso 1 1 calc R U . . .
C92 C 0.9016(12) 0.0031(7) 0.0634(8) 0.169(7) Uani 1 1 d D U . . .
H92A H 0.891949 0.004173 0.022165 0.254 Uiso 1 1 calc R U . . .
H92B H 0.855684 -0.029113 0.089707 0.254 Uiso 1 1 calc R U . . .
H92C H 0.959190 -0.024993 0.066475 0.254 Uiso 1 1 calc R U . . .
C93 C 1.2265(5) 0.0979(5) 0.2083(4) 0.070(3) Uani 1 1 d D U . . .
H93 H 1.215912 0.129498 0.245391 0.084 Uiso 1 1 calc R U . . .
C94 C 1.2822(6) 0.0222(5) 0.2233(4) 0.058(2) Uani 1 1 d D U . . .
H94A H 1.336619 0.041319 0.233094 0.087 Uiso 1 1 calc R U . . .
H94B H 1.296204 -0.013314 0.189208 0.087 Uiso 1 1 calc R U . . .
H94C H 1.250795 -0.011804 0.257726 0.087 Uiso 1 1 calc R U . . .
C95 C 1.2659(6) 0.1622(5) 0.1622(4) 0.068(3) Uani 1 1 d D U . . .
H95A H 1.322986 0.176624 0.170511 0.102 Uiso 1 1 calc R U . . .
H95B H 1.227103 0.214317 0.162277 0.102 Uiso 1 1 calc R U . . .
H95C H 1.274010 0.138584 0.123140 0.102 Uiso 1 1 calc R U . . .
C96 C 1.1017(8) -0.1036(6) 0.1585(4) 0.091(4) Uani 1 1 d D U . . .
H96 H 1.156216 -0.075874 0.163448 0.109 Uiso 1 1 calc R U . . .
C97 C 1.0958(8) -0.1711(7) 0.2067(4) 0.096(4) Uani 1 1 d D U . . .
H97A H 1.136551 -0.219569 0.194469 0.145 Uiso 1 1 calc R U . . .
H97B H 1.035717 -0.190818 0.216144 0.145 Uiso 1 1 calc R U . . .
H97C H 1.111129 -0.148457 0.241999 0.145 Uiso 1 1 calc R U . . .
C98 C 1.1241(11) -0.1235(8) 0.0971(4) 0.126(5) Uani 1 1 d D U . . .
H98A H 1.177790 -0.160730 0.091635 0.189 Uiso 1 1 calc R U . . .
H98B H 1.133616 -0.069955 0.071590 0.189 Uiso 1 1 calc R U . . .
H98C H 1.075970 -0.153314 0.086351 0.189 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Tb1 O6 2.314(4) . ?
Tb1 O12 2.317(4) . ?
Tb1 O7 2.319(4) . ?
Tb1 O2 2.338(4) . ?
Tb1 O1 2.384(4) . ?
Tb1 Cl1 2.6537(17) . ?
Tb1 Cl2 2.6652(16) . ?
Tb2 O21 2.303(4) . ?
Tb2 O22 2.341(5) . ?
Tb2 O27 2.356(4) . ?
Tb2 O17 2.360(4) . ?
Tb2 O16 2.382(4) . ?
Tb2 Cl3 2.630(2) . ?
Tb2 Cl4 2.655(2) . ?
Ti1 O9 1.752(4) . ?
Ti1 O11 1.788(4) . ?
Ti1 O12 1.939(4) . ?
Ti1 O3 2.068(4) . ?
Ti1 O2 2.080(4) . ?
Ti1 O10 2.198(5) . ?
Ti2 O13 1.760(4) . ?
Ti2 O14 1.784(4) . ?
Ti2 O5 1.952(4) . ?
Ti2 O1 2.047(4) . ?
Ti2 O6 2.123(4) . ?
Ti2 O15 2.175(5) . ?
Ti3 O25 1.748(4) . ?
Ti3 O26 1.786(4) . ?
Ti3 O27 1.947(4) . ?
Ti3 O18 2.078(5) . ?
Ti3 O17 2.087(4) . ?
Ti3 O24 2.190(5) . ?
Ti4 O30 1.787(5) . ?
Ti4 O29 1.788(5) . ?
Ti4 O20 1.929(5) . ?
Ti4 O16 2.054(4) . ?
Ti4 O21 2.146(5) . ?
Ti4 O28 2.186(6) . ?
O1 C1 1.340(7) . ?
O2 C2 1.318(7) . ?
O3 C4 1.249(7) . ?
O4 C11 1.230(7) . ?
O5 C15 1.311(7) . ?
O6 C16 1.329(6) . ?
O7 C18 1.257(7) . ?
O8 C25 1.225(7) . ?
O9 C29 1.428(7) . ?
O10 C32 1.424(6) . ?
O10 H1 0.8500 . ?
O11 C35 1.434(6) . ?
O12 C38 1.442(6) . ?
O13 C41 1.407(7) . ?
O14 C44 1.423(6) . ?
O15 C47 1.415(7) . ?
O15 H2 0.8501 . ?
O16 C50 1.335(8) . ?
O17 C51 1.322(7) . ?
O18 C53 1.244(8) . ?
O19 C60 1.228(8) . ?
O20 C64 1.319(8) . ?
O21 C65 1.339(7) . ?
O22 C67 1.265(8) . ?
O23 C74 1.231(8) . ?
O24 C78 1.413(7) . ?
O24 H3 0.8500 . ?
O25 C81 1.418(7) . ?
O26 C84 1.420(7) . ?
O27 C87 1.438(6) . ?
O28 C90 1.440(8) . ?
O28 H4 0.8500 . ?
O29 C93 1.390(7) . ?
O30 C96 1.406(7) . ?
C1 C14 1.377(8) . ?
C1 C2 1.429(8) . ?
C2 C3 1.407(8) . ?
C3 C12 1.429(8) . ?
C3 C4 1.446(8) . ?
C4 C5 1.481(8) . ?
C5 C10 1.391(9) . ?
C5 C6 1.394(9) . ?
C6 C7 1.378(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.480(9) . ?
C11 C12 1.473(8) . ?
C12 C13 1.371(8) . ?
C13 C14 1.392(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C28 1.387(8) . ?
C15 C16 1.434(8) . ?
C16 C17 1.392(8) . ?
C17 C26 1.436(8) . ?
C17 C18 1.441(8) . ?
C18 C19 1.475(8) . ?
C19 C20 1.384(9) . ?
C19 C24 1.402(8) . ?
C20 C21 1.372(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.366(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.471(9) . ?
C25 C26 1.485(9) . ?
C26 C27 1.368(9) . ?
C27 C28 1.384(10) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C31 1.484(8) . ?
C29 C30 1.484(7) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.486(7) . ?
C32 C34 1.499(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.486(7) . ?
C35 C36 1.495(7) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.493(7) . ?
C38 C40 1.504(7) . ?
C38 H38 1.0000 . ?
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 C43 1.479(8) . ?
C41 C42 1.480(8) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.490(7) . ?
C44 C45 1.494(7) . ?
C44 H44 1.0000 . ?
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 1.467(8) . ?
C47 C49 1.489(8) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C63 1.387(9) . ?
C50 C51 1.432(9) . ?
C51 C52 1.400(9) . ?
C52 C61 1.426(9) . ?
C52 C53 1.446(9) . ?
C53 C54 1.482(9) . ?
C54 C55 1.386(10) . ?
C54 C59 1.403(9) . ?
C55 C56 1.371(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.395(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.370(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.402(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.471(10) . ?
C60 C61 1.473(9) . ?
C61 C62 1.368(10) . ?
C62 C63 1.384(10) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C77 1.384(10) . ?
C64 C65 1.421(9) . ?
C65 C66 1.396(9) . ?
C66 C75 1.427(9) . ?
C66 C67 1.453(10) . ?
C67 C68 1.473(9) . ?
C68 C69 1.392(11) . ?
C68 C73 1.403(10) . ?
C69 C70 1.381(11) . ?
C69 H69 0.9500 . ?
C70 C71 1.383(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.380(12) . ?
C71 H71 0.9500 . ?
C72 C73 1.387(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.487(11) . ?
C74 C75 1.465(10) . ?
C75 C76 1.384(10) . ?
C76 C77 1.372(10) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.460(8) . ?
C78 C80 1.482(8) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.484(8) . ?
C81 C82 1.500(7) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C86 1.494(7) . ?
C84 C85 1.496(7) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C89 1.496(7) . ?
C87 C88 1.503(7) . ?
C87 H87 1.0000 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.460(8) . ?
C90 C92 1.469(8) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C95 1.468(7) . ?
C93 C94 1.471(8) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C98 1.440(8) . ?
C96 C97 1.452(8) . ?
C96 H96 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?

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
O6 Tb1 O12 160.46(13) . . ?
O6 Tb1 O7 72.14(13) . . ?
O12 Tb1 O7 89.70(13) . . ?
O6 Tb1 O2 132.67(13) . . ?
O12 Tb1 O2 66.02(12) . . ?
O7 Tb1 O2 155.03(13) . . ?
O6 Tb1 O1 65.78(13) . . ?
O12 Tb1 O1 132.34(13) . . ?
O7 Tb1 O1 137.85(13) . . ?
O2 Tb1 O1 66.89(13) . . ?
O6 Tb1 Cl1 95.72(11) . . ?
O12 Tb1 Cl1 91.02(11) . . ?
O7 Tb1 Cl1 89.10(12) . . ?
O2 Tb1 Cl1 85.74(11) . . ?
O1 Tb1 Cl1 92.53(11) . . ?
O6 Tb1 Cl2 85.46(10) . . ?
O12 Tb1 Cl2 86.68(11) . . ?
O7 Tb1 Cl2 87.63(12) . . ?
O2 Tb1 Cl2 96.28(11) . . ?
O1 Tb1 Cl2 91.42(10) . . ?
Cl1 Tb1 Cl2 176.01(6) . . ?
O21 Tb2 O22 71.54(16) . . ?
O21 Tb2 O27 164.35(15) . . ?
O22 Tb2 O27 92.84(15) . . ?
O21 Tb2 O17 130.78(15) . . ?
O22 Tb2 O17 156.04(15) . . ?
O27 Tb2 O17 64.78(14) . . ?
O21 Tb2 O16 65.87(15) . . ?
O22 Tb2 O16 137.20(15) . . ?
O27 Tb2 O16 129.59(14) . . ?
O17 Tb2 O16 66.30(14) . . ?
O21 Tb2 Cl3 87.38(12) . . ?
O22 Tb2 Cl3 87.66(14) . . ?
O27 Tb2 Cl3 91.08(12) . . ?
O17 Tb2 Cl3 100.59(12) . . ?
O16 Tb2 Cl3 86.41(12) . . ?
O21 Tb2 Cl4 91.02(12) . . ?
O22 Tb2 Cl4 86.57(14) . . ?
O27 Tb2 Cl4 88.97(12) . . ?
O17 Tb2 Cl4 84.66(12) . . ?
O16 Tb2 Cl4 98.00(13) . . ?
Cl3 Tb2 Cl4 174.22(8) . . ?
O9 Ti1 O11 99.6(2) . . ?
O9 Ti1 O12 101.61(19) . . ?
O11 Ti1 O12 104.70(18) . . ?
O9 Ti1 O3 92.8(2) . . ?
O11 Ti1 O3 93.21(18) . . ?
O12 Ti1 O3 154.57(17) . . ?
O9 Ti1 O2 94.29(19) . . ?
O11 Ti1 O2 164.87(19) . . ?
O12 Ti1 O2 78.16(15) . . ?
O3 Ti1 O2 80.01(15) . . ?
O9 Ti1 O10 170.4(2) . . ?
O11 Ti1 O10 85.39(18) . . ?
O12 Ti1 O10 84.87(17) . . ?
O3 Ti1 O10 78.64(19) . . ?
O2 Ti1 O10 80.04(17) . . ?
O13 Ti2 O14 98.7(2) . . ?
O13 Ti2 O5 99.3(2) . . ?
O14 Ti2 O5 98.02(19) . . ?
O13 Ti2 O1 93.36(19) . . ?
O14 Ti2 O1 106.19(18) . . ?
O5 Ti2 O1 150.60(17) . . ?
O13 Ti2 O6 97.24(19) . . ?
O14 Ti2 O6 163.80(19) . . ?
O5 Ti2 O6 76.73(16) . . ?
O1 Ti2 O6 75.41(15) . . ?
O13 Ti2 O15 174.27(19) . . ?
O14 Ti2 O15 83.87(19) . . ?
O5 Ti2 O15 85.35(19) . . ?
O1 Ti2 O15 80.99(17) . . ?
O6 Ti2 O15 80.45(17) . . ?
O25 Ti3 O26 98.0(2) . . ?
O25 Ti3 O27 100.9(2) . . ?
O26 Ti3 O27 106.0(2) . . ?
O25 Ti3 O18 91.3(2) . . ?
O26 Ti3 O18 93.5(2) . . ?
O27 Ti3 O18 155.11(19) . . ?
O25 Ti3 O17 93.2(2) . . ?
O26 Ti3 O17 167.3(2) . . ?
O27 Ti3 O17 77.46(17) . . ?
O18 Ti3 O17 80.26(17) . . ?
O25 Ti3 O24 169.5(2) . . ?
O26 Ti3 O24 87.6(2) . . ?
O27 Ti3 O24 86.0(2) . . ?
O18 Ti3 O24 79.5(2) . . ?
O17 Ti3 O24 80.43(19) . . ?
O30 Ti4 O29 97.8(3) . . ?
O30 Ti4 O20 96.5(2) . . ?
O29 Ti4 O20 97.8(2) . . ?
O30 Ti4 O16 109.5(2) . . ?
O29 Ti4 O16 91.9(2) . . ?
O20 Ti4 O16 150.9(2) . . ?
O30 Ti4 O21 167.4(2) . . ?
O29 Ti4 O21 93.8(2) . . ?
O20 Ti4 O21 77.27(19) . . ?
O16 Ti4 O21 74.67(17) . . ?
O30 Ti4 O28 87.7(3) . . ?
O29 Ti4 O28 171.4(2) . . ?
O20 Ti4 O28 88.1(2) . . ?
O16 Ti4 O28 80.08(19) . . ?
O21 Ti4 O28 81.3(2) . . ?
C1 O1 Ti2 131.1(3) . . ?
C1 O1 Tb1 118.0(3) . . ?
Ti2 O1 Tb1 109.42(16) . . ?
C2 O2 Ti1 134.6(3) . . ?
C2 O2 Tb1 120.0(3) . . ?
Ti1 O2 Tb1 105.03(15) . . ?
C4 O3 Ti1 136.9(4) . . ?
C15 O5 Ti2 119.3(4) . . ?
C16 O6 Ti2 114.5(3) . . ?
C16 O6 Tb1 133.8(3) . . ?
Ti2 O6 Tb1 109.34(16) . . ?
C18 O7 Tb1 139.8(4) . . ?
C29 O9 Ti1 165.3(4) . . ?
C32 O10 Ti1 129.2(4) . . ?
C32 O10 H1 122.7 . . ?
Ti1 O10 H1 107.9 . . ?
C35 O11 Ti1 135.5(4) . . ?
C38 O12 Ti1 126.9(3) . . ?
C38 O12 Tb1 121.1(3) . . ?
Ti1 O12 Tb1 110.77(16) . . ?
C41 O13 Ti2 161.2(5) . . ?
C44 O14 Ti2 138.8(5) . . ?
C47 O15 Ti2 127.6(5) . . ?
C47 O15 H2 119.2 . . ?
Ti2 O15 H2 112.7 . . ?
C50 O16 Ti4 126.6(4) . . ?
C50 O16 Tb2 120.0(4) . . ?
Ti4 O16 Tb2 109.79(19) . . ?
C51 O17 Ti3 131.6(4) . . ?
C51 O17 Tb2 121.5(4) . . ?
Ti3 O17 Tb2 106.30(18) . . ?
C53 O18 Ti3 136.4(4) . . ?
C64 O20 Ti4 119.8(4) . . ?
C65 O21 Ti4 112.6(4) . . ?
C65 O21 Tb2 137.7(4) . . ?
Ti4 O21 Tb2 109.47(18) . . ?
C67 O22 Tb2 140.9(5) . . ?
C78 O24 Ti3 137.2(5) . . ?
C78 O24 H3 114.1 . . ?
Ti3 O24 H3 106.3 . . ?
C81 O25 Ti3 171.5(5) . . ?
C84 O26 Ti3 138.1(4) . . ?
C87 O27 Ti3 128.3(4) . . ?
C87 O27 Tb2 120.2(4) . . ?
Ti3 O27 Tb2 111.42(18) . . ?
C90 O28 Ti4 129.2(6) . . ?
C90 O28 H4 107.2 . . ?
Ti4 O28 H4 108.1 . . ?
C93 O29 Ti4 158.4(5) . . ?
C96 O30 Ti4 134.8(6) . . ?
O1 C1 C14 124.9(5) . . ?
O1 C1 C2 115.8(5) . . ?
C14 C1 C2 119.4(5) . . ?
O2 C2 C3 123.3(5) . . ?
O2 C2 C1 116.6(5) . . ?
C3 C2 C1 120.1(5) . . ?
C2 C3 C12 118.7(5) . . ?
C2 C3 C4 121.1(5) . . ?
C12 C3 C4 120.2(5) . . ?
O3 C4 C3 123.4(5) . . ?
O3 C4 C5 117.0(5) . . ?
C3 C4 C5 119.5(5) . . ?
C10 C5 C6 120.4(6) . . ?
C10 C5 C4 120.0(5) . . ?
C6 C5 C4 119.6(6) . . ?
C7 C6 C5 119.5(7) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 120.3(7) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.6(7) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 120.3(7) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C5 C10 C9 118.7(6) . . ?
C5 C10 C11 121.3(5) . . ?
C9 C10 C11 120.0(6) . . ?
O4 C11 C12 121.8(6) . . ?
O4 C11 C10 120.1(5) . . ?
C12 C11 C10 118.1(5) . . ?
C13 C12 C3 119.8(5) . . ?
C13 C12 C11 119.9(5) . . ?
C3 C12 C11 120.3(5) . . ?
C12 C13 C14 121.5(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C1 C14 C13 120.5(5) . . ?
C1 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
O5 C15 C28 124.6(6) . . ?
O5 C15 C16 116.4(5) . . ?
C28 C15 C16 119.0(6) . . ?
O6 C16 C17 126.3(5) . . ?
O6 C16 C15 112.8(5) . . ?
C17 C16 C15 120.9(5) . . ?
C16 C17 C26 118.1(5) . . ?
C16 C17 C18 122.0(5) . . ?
C26 C17 C18 119.9(5) . . ?
O7 C18 C17 122.4(5) . . ?
O7 C18 C19 117.6(5) . . ?
C17 C18 C19 120.0(5) . . ?
C20 C19 C24 119.5(6) . . ?
C20 C19 C18 120.8(5) . . ?
C24 C19 C18 119.7(6) . . ?
C21 C20 C19 121.5(6) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 119.1(7) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.5(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 118.6(6) . . ?
C19 C24 C25 121.7(5) . . ?
C23 C24 C25 119.7(6) . . ?
O8 C25 C24 121.8(6) . . ?
O8 C25 C26 120.8(6) . . ?
C24 C25 C26 117.4(5) . . ?
C27 C26 C17 119.8(6) . . ?
C27 C26 C25 119.8(6) . . ?
C17 C26 C25 120.4(6) . . ?
C26 C27 C28 122.3(6) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C15 119.9(6) . . ?
C27 C28 H28 120.1 . . ?
C15 C28 H28 120.1 . . ?
O9 C29 C31 110.0(6) . . ?
O9 C29 C30 110.4(6) . . ?
C31 C29 C30 115.4(7) . . ?
O9 C29 H29 106.9 . . ?
C31 C29 H29 106.9 . . ?
C30 C29 H29 106.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 C33 110.1(6) . . ?
O10 C32 C34 110.1(6) . . ?
C33 C32 C34 114.5(7) . . ?
O10 C32 H32 107.3 . . ?
C33 C32 H32 107.3 . . ?
C34 C32 H32 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O11 C35 C37 108.5(6) . . ?
O11 C35 C36 109.5(6) . . ?
C37 C35 C36 114.5(6) . . ?
O11 C35 H35 108.1 . . ?
C37 C35 H35 108.1 . . ?
C36 C35 H35 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O12 C38 C39 110.6(5) . . ?
O12 C38 C40 110.7(5) . . ?
C39 C38 C40 114.5(5) . . ?
O12 C38 H38 106.8 . . ?
C39 C38 H38 106.8 . . ?
C40 C38 H38 106.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O13 C41 C43 108.6(7) . . ?
O13 C41 C42 108.5(7) . . ?
C43 C41 C42 116.4(7) . . ?
O13 C41 H41 107.7 . . ?
C43 C41 H41 107.7 . . ?
C42 C41 H41 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O14 C44 C46 110.3(6) . . ?
O14 C44 C45 108.7(6) . . ?
C46 C44 C45 114.6(6) . . ?
O14 C44 H44 107.7 . . ?
C46 C44 H44 107.7 . . ?
C45 C44 H44 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O15 C47 C48 106.4(9) . . ?
O15 C47 C49 108.7(8) . . ?
C48 C47 C49 116.6(8) . . ?
O15 C47 H47 108.3 . . ?
C48 C47 H47 108.3 . . ?
C49 C47 H47 108.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O16 C50 C63 125.0(6) . . ?
O16 C50 C51 116.1(6) . . ?
C63 C50 C51 118.9(6) . . ?
O17 C51 C52 124.5(6) . . ?
O17 C51 C50 115.7(6) . . ?
C52 C51 C50 119.7(6) . . ?
C51 C52 C61 119.1(6) . . ?
C51 C52 C53 121.1(6) . . ?
C61 C52 C53 119.8(6) . . ?
O18 C53 C52 123.2(6) . . ?
O18 C53 C54 117.2(6) . . ?
C52 C53 C54 119.6(6) . . ?
C55 C54 C59 119.7(6) . . ?
C55 C54 C53 120.2(6) . . ?
C59 C54 C53 120.0(6) . . ?
C56 C55 C54 120.6(7) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 119.9(8) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 120.5(7) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 120.1(8) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C54 119.1(7) . . ?
C58 C59 C60 119.7(7) . . ?
C54 C59 C60 121.1(6) . . ?
O19 C60 C59 120.6(7) . . ?
O19 C60 C61 121.4(7) . . ?
C59 C60 C61 117.9(6) . . ?
C62 C61 C52 120.0(6) . . ?
C62 C61 C60 118.9(6) . . ?
C52 C61 C60 121.1(6) . . ?
C61 C62 C63 121.2(7) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C62 C63 C50 120.8(7) . . ?
C62 C63 H63 119.6 . . ?
C50 C63 H63 119.6 . . ?
O20 C64 C77 124.5(7) . . ?
O20 C64 C65 116.1(6) . . ?
C77 C64 C65 119.3(7) . . ?
O21 C65 C66 125.1(6) . . ?
O21 C65 C64 114.1(6) . . ?
C66 C65 C64 120.8(6) . . ?
C65 C66 C75 118.0(6) . . ?
C65 C66 C67 122.1(6) . . ?
C75 C66 C67 119.9(6) . . ?
O22 C67 C66 122.4(6) . . ?
O22 C67 C68 117.9(6) . . ?
C66 C67 C68 119.6(6) . . ?
C69 C68 C73 119.0(7) . . ?
C69 C68 C67 120.3(6) . . ?
C73 C68 C67 120.7(7) . . ?
C70 C69 C68 120.5(8) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 120.4(8) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C72 C71 C70 119.6(8) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C73 120.7(8) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C72 C73 C68 119.7(8) . . ?
C72 C73 C74 119.9(7) . . ?
C68 C73 C74 120.4(7) . . ?
O23 C74 C75 122.0(7) . . ?
O23 C74 C73 119.7(7) . . ?
C75 C74 C73 118.3(6) . . ?
C76 C75 C66 119.9(7) . . ?
C76 C75 C74 119.0(6) . . ?
C66 C75 C74 121.1(7) . . ?
C77 C76 C75 121.5(7) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C76 C77 C64 120.4(7) . . ?
C76 C77 H77 119.8 . . ?
C64 C77 H77 119.8 . . ?
O24 C78 C79 117.0(8) . . ?
O24 C78 C80 112.6(7) . . ?
C79 C78 C80 117.5(7) . . ?
O24 C78 H78 102.1 . . ?
C79 C78 H78 102.1 . . ?
C80 C78 H78 102.1 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O25 C81 C83 110.5(6) . . ?
O25 C81 C82 110.3(6) . . ?
C83 C81 C82 114.4(6) . . ?
O25 C81 H81 107.1 . . ?
C83 C81 H81 107.1 . . ?
C82 C81 H81 107.1 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O26 C84 C86 110.6(6) . . ?
O26 C84 C85 108.9(6) . . ?
C86 C84 C85 113.5(6) . . ?
O26 C84 H84 107.8 . . ?
C86 C84 H84 107.8 . . ?
C85 C84 H84 107.8 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O27 C87 C89 111.3(5) . . ?
O27 C87 C88 109.7(5) . . ?
C89 C87 C88 113.3(6) . . ?
O27 C87 H87 107.5 . . ?
C89 C87 H87 107.5 . . ?
C88 C87 H87 107.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O28 C90 C91 116.9(9) . . ?
O28 C90 C92 112.0(9) . . ?
C91 C90 C92 117.5(8) . . ?
O28 C90 H90 102.5 . . ?
C91 C90 H90 102.5 . . ?
C92 C90 H90 102.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O29 C93 C95 113.0(7) . . ?
O29 C93 C94 113.8(7) . . ?
C95 C93 C94 117.5(7) . . ?
O29 C93 H93 103.4 . . ?
C95 C93 H93 103.4 . . ?
C94 C93 H93 103.4 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O30 C96 C98 112.8(8) . . ?
O30 C96 C97 115.7(8) . . ?
C98 C96 C97 121.3(8) . . ?
O30 C96 H96 100.7 . . ?
C98 C96 H96 100.7 . . ?
C97 C96 H96 100.7 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1547947'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
#CCDC 1547946
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Weihui Fang'
_cambridge_user_crsid            wf250
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             wf048-1-Eu
_cambridge_data_id               DW_B2_0246
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H63 Cl2 Eu O15 Ti2'
_chemical_formula_sum            'C49 H63 Cl2 Eu O15 Ti2'
_chemical_formula_weight         1210.65

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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5101(3)
_cell_length_b                   15.5865(3)
_cell_length_c                   22.8777(5)
_cell_angle_alpha                85.4138(12)
_cell_angle_beta                 79.8656(12)
_cell_angle_gamma                86.3382(11)
_cell_volume                     5419.93(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      66.72

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    12.051
_shelx_estimated_absorpt_T_min   0.177
_shelx_estimated_absorpt_T_max   0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3844
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43697
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_max         66.830
_diffrn_reflns_theta_full        66.830
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             18923
_reflns_number_gt                12918
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
Geometrical restraints were applied to all of the coordinated isopropyl
molecules. ISOR restraints were also applied to all O and C atoms. It
may be possible to model some of the isopropyl molecules with split-atom
sites. It was considered that this would add little to the model, so it
was not implemented. The H atoms on the neutral isopropanol molecules
(clear from their Ti---O distances) were placed along the O...Cl vectors
to form hydrogen bonds.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+12.1120P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18923
_refine_ls_number_parameters     1271
_refine_ls_number_restraints     824
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1277
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.101

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
Eu1 Eu 0.47508(3) 0.75580(2) 0.20315(2) 0.02541(11) Uani 1 1 d . . . . .
Eu2 Eu 0.95663(3) 0.27509(3) 0.24238(2) 0.03912(13) Uani 1 1 d . . . . .
Ti1 Ti 0.42629(8) 0.54582(7) 0.17635(5) 0.0310(3) Uani 1 1 d . . . . .
Ti2 Ti 0.59147(8) 0.83714(7) 0.31058(5) 0.0293(3) Uani 1 1 d . . . . .
Ti3 Ti 0.84394(8) 0.30148(8) 0.39117(6) 0.0367(3) Uani 1 1 d . . . . .
Ti4 Ti 1.04567(9) 0.08096(8) 0.16899(6) 0.0431(3) Uani 1 1 d . . . . .
Cl1 Cl 0.31374(12) 0.77361(12) 0.26743(9) 0.0506(5) Uani 1 1 d . . . . .
Cl2 Cl 0.63235(12) 0.73911(11) 0.13162(7) 0.0405(4) Uani 1 1 d . . . . .
Cl3 Cl 0.81375(14) 0.26360(15) 0.19485(10) 0.0658(6) Uani 1 1 d . . . . .
Cl4 Cl 1.10482(14) 0.29928(18) 0.28270(11) 0.0750(7) Uani 1 1 d . . . . .
O1 O 0.5417(3) 0.7267(2) 0.29019(18) 0.0278(10) Uani 1 1 d . U . . .
O2 O 0.4720(3) 0.6104(2) 0.24075(17) 0.0273(10) Uani 1 1 d . U . . .
O3 O 0.4162(3) 0.4506(3) 0.2456(2) 0.0431(13) Uani 1 1 d . U . . .
O4 O 0.5024(4) 0.3844(3) 0.4620(2) 0.0506(14) Uani 1 1 d . U . . .
O5 O 0.6295(3) 0.9533(3) 0.2890(2) 0.0394(12) Uani 1 1 d . U . . .
O6 O 0.5310(3) 0.8762(2) 0.23521(18) 0.0270(10) Uani 1 1 d . U . . .
O7 O 0.4435(3) 0.8777(3) 0.14100(19) 0.0316(10) Uani 1 1 d . U . . .
O8 O 0.5610(4) 1.1892(3) 0.0620(2) 0.0608(16) Uani 1 1 d . U . . .
O9 O 0.5303(3) 0.5075(3) 0.1446(2) 0.0380(11) Uani 1 1 d D U . . .
O10 O 0.3010(3) 0.5851(3) 0.2303(2) 0.0455(13) Uani 1 1 d D U . . .
H1 H 0.304421 0.635993 0.240321 0.068 Uiso 1 1 d R U . . .
O11 O 0.3616(3) 0.4905(3) 0.13517(19) 0.0369(11) Uani 1 1 d D U . . .
O12 O 0.4244(3) 0.6633(3) 0.14208(17) 0.0288(10) Uani 1 1 d D U . . .
O13 O 0.5002(3) 0.8596(3) 0.3651(2) 0.0400(12) Uani 1 1 d D U . . .
O14 O 0.6686(3) 0.8044(3) 0.35815(19) 0.0374(11) Uani 1 1 d D U . . .
O15 O 0.6970(3) 0.7994(3) 0.2402(2) 0.0484(13) Uani 1 1 d D U . . .
H2 H 0.679094 0.782677 0.210176 0.073 Uiso 1 1 d R U . . .
O16 O 0.9686(3) 0.1200(3) 0.2458(2) 0.0387(12) Uani 1 1 d . U . . .
O17 O 0.9114(3) 0.2060(3) 0.3390(2) 0.0406(12) Uani 1 1 d . U . . .
O18 O 0.8535(3) 0.2026(3) 0.4568(2) 0.0446(13) Uani 1 1 d . U . . .
O19 O 0.9146(4) -0.1406(3) 0.4745(3) 0.0668(17) Uani 1 1 d . U . . .
O20 O 1.0999(3) 0.1020(3) 0.0871(2) 0.0475(13) Uani 1 1 d . U . . .
O21 O 1.0364(3) 0.2182(3) 0.1558(2) 0.0414(12) Uani 1 1 d . U . . .
O22 O 0.9965(3) 0.3904(3) 0.1698(2) 0.0457(13) Uani 1 1 d . U . . .
O23 O 1.1633(4) 0.4633(4) -0.0540(3) 0.0690(18) Uani 1 1 d . U . . .
O24 O 0.9771(3) 0.3172(4) 0.4072(2) 0.0580(15) Uani 1 1 d D U . . .
H3 H 1.011090 0.312360 0.374085 0.087 Uiso 1 1 d R U . . .
O25 O 0.7418(3) 0.2699(3) 0.3821(2) 0.0457(13) Uani 1 1 d D U . . .
O26 O 0.8067(3) 0.3798(3) 0.4435(2) 0.0411(12) Uani 1 1 d D U . . .
O27 O 0.8806(3) 0.3652(3) 0.3154(2) 0.0406(12) Uani 1 1 d D U . . .
O28 O 0.9191(4) 0.0951(4) 0.1397(2) 0.0669(17) Uani 1 1 d D U . . .
H4 H 0.891381 0.139417 0.154232 0.100 Uiso 1 1 d R U . . .
O29 O 1.1423(3) 0.0794(3) 0.2014(2) 0.0520(14) Uani 1 1 d D U . . .
O30 O 1.0402(4) -0.0323(3) 0.1673(3) 0.0626(16) Uani 1 1 d D U . . .
C1 C 0.5292(4) 0.6503(4) 0.3216(3) 0.0270(14) Uani 1 1 d . U . . .
C2 C 0.4907(4) 0.5870(4) 0.2939(3) 0.0250(14) Uani 1 1 d . U . . .
C3 C 0.4721(4) 0.5065(4) 0.3241(3) 0.0270(14) Uani 1 1 d . U . . .
C4 C 0.4308(4) 0.4429(4) 0.2973(3) 0.0326(16) Uani 1 1 d . U . . .
C5 C 0.4027(5) 0.3632(4) 0.3336(3) 0.0341(16) Uani 1 1 d . U . . .
C6 C 0.3527(6) 0.3062(5) 0.3103(4) 0.053(2) Uani 1 1 d . U . . .
H6 H 0.337804 0.318415 0.271821 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3261(7) 0.2330(6) 0.3439(4) 0.069(3) Uani 1 1 d . U . . .
H7 H 0.291115 0.195202 0.328682 0.083 Uiso 1 1 calc R U . . .
C8 C 0.3485(6) 0.2124(5) 0.3992(4) 0.062(2) Uani 1 1 d . U . . .
H8 H 0.329784 0.160945 0.421598 0.074 Uiso 1 1 calc R U . . .
C9 C 0.3992(5) 0.2686(5) 0.4218(3) 0.048(2) Uani 1 1 d . U . . .
H9 H 0.416392 0.254483 0.459378 0.058 Uiso 1 1 calc R U . . .
C10 C 0.4244(5) 0.3446(4) 0.3896(3) 0.0374(17) Uani 1 1 d . U . . .
C11 C 0.4768(4) 0.4045(4) 0.4150(3) 0.0324(16) Uani 1 1 d . U . . .
C12 C 0.4954(4) 0.4879(4) 0.3813(3) 0.0283(14) Uani 1 1 d . U . . .
C13 C 0.5342(5) 0.5495(4) 0.4064(3) 0.0360(16) Uani 1 1 d . U . . .
H13 H 0.550564 0.536667 0.444388 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5497(4) 0.6303(4) 0.3770(3) 0.0331(16) Uani 1 1 d . U . . .
H14 H 0.574964 0.672280 0.395720 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6080(5) 0.9965(4) 0.2411(3) 0.0322(16) Uani 1 1 d . U . . .
C16 C 0.5524(4) 0.9534(4) 0.2094(3) 0.0281(14) Uani 1 1 d . U . . .
C17 C 0.5255(4) 0.9925(4) 0.1589(3) 0.0272(14) Uani 1 1 d . U . . .
C18 C 0.4670(4) 0.9529(4) 0.1273(3) 0.0277(14) Uani 1 1 d . U . . .
C19 C 0.4313(4) 1.0019(4) 0.0784(3) 0.0313(15) Uani 1 1 d . U . . .
C20 C 0.3682(5) 0.9662(5) 0.0533(3) 0.0397(17) Uani 1 1 d . U . . .
H20 H 0.349006 0.910392 0.067266 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3330(5) 1.0120(5) 0.0075(3) 0.0438(19) Uani 1 1 d . U . . .
H21 H 0.289590 0.987810 -0.009774 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3618(5) 1.0940(5) -0.0127(3) 0.0450(19) Uani 1 1 d . U . . .
H22 H 0.337903 1.125138 -0.044024 0.054 Uiso 1 1 calc R U . . .
C23 C 0.4241(5) 1.1301(5) 0.0120(3) 0.0427(19) Uani 1 1 d . U . . .
H23 H 0.442842 1.186056 -0.001992 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4599(5) 1.0839(4) 0.0579(3) 0.0338(16) Uani 1 1 d . U . . .
C25 C 0.5281(5) 1.1220(4) 0.0843(3) 0.0398(18) Uani 1 1 d . U . . .
C26 C 0.5549(5) 1.0773(4) 0.1381(3) 0.0375(17) Uani 1 1 d . U . . .
C27 C 0.6093(5) 1.1161(4) 0.1679(3) 0.0432(19) Uani 1 1 d . U . . .
H27 H 0.629723 1.171158 0.153044 0.052 Uiso 1 1 calc R U . . .
C28 C 0.6360(5) 1.0770(4) 0.2197(3) 0.0425(18) Uani 1 1 d . U . . .
H28 H 0.672994 1.105752 0.239792 0.051 Uiso 1 1 calc R U . . .
C29 C 0.6232(5) 0.4903(5) 0.1283(4) 0.058(2) Uani 1 1 d D U . . .
H29 H 0.645997 0.537840 0.098745 0.070 Uiso 1 1 calc R U . . .
C30 C 0.6667(6) 0.4942(6) 0.1809(4) 0.075(3) Uani 1 1 d D U . . .
H30A H 0.729992 0.482822 0.169306 0.112 Uiso 1 1 calc R U . . .
H30B H 0.643242 0.450663 0.212001 0.112 Uiso 1 1 calc R U . . .
H30C H 0.655379 0.551534 0.196192 0.112 Uiso 1 1 calc R U . . .
C31 C 0.6414(7) 0.4088(7) 0.0981(5) 0.110(4) Uani 1 1 d D U . . .
H31A H 0.704918 0.398381 0.086668 0.165 Uiso 1 1 calc R U . . .
H31B H 0.614083 0.413231 0.062364 0.165 Uiso 1 1 calc R U . . .
H31C H 0.617262 0.360973 0.125138 0.165 Uiso 1 1 calc R U . . .
C32 C 0.2263(4) 0.5351(5) 0.2523(3) 0.052(2) Uani 1 1 d D U . . .
H32 H 0.244566 0.473222 0.246479 0.063 Uiso 1 1 calc R U . . .
C33 C 0.1558(6) 0.5601(7) 0.2162(4) 0.089(4) Uani 1 1 d D U . . .
H33A H 0.112584 0.515563 0.222800 0.134 Uiso 1 1 calc R U . . .
H33B H 0.181721 0.565915 0.173931 0.134 Uiso 1 1 calc R U . . .
H33C H 0.126844 0.615175 0.228362 0.134 Uiso 1 1 calc R U . . .
C34 C 0.1976(6) 0.5437(7) 0.3179(3) 0.090(3) Uani 1 1 d D U . . .
H34A H 0.154756 0.500568 0.334005 0.135 Uiso 1 1 calc R U . . .
H34B H 0.170685 0.601535 0.324464 0.135 Uiso 1 1 calc R U . . .
H34C H 0.248555 0.534656 0.338033 0.135 Uiso 1 1 calc R U . . .
C35 C 0.3778(5) 0.4235(4) 0.0950(3) 0.049(2) Uani 1 1 d D U . . .
H35 H 0.432747 0.436059 0.066313 0.059 Uiso 1 1 calc R U . . .
C36 C 0.3934(7) 0.3397(4) 0.1281(4) 0.082(3) Uani 1 1 d D U . . .
H36A H 0.406039 0.294222 0.100151 0.123 Uiso 1 1 calc R U . . .
H36B H 0.341068 0.326391 0.157452 0.123 Uiso 1 1 calc R U . . .
H36C H 0.443431 0.343154 0.148541 0.123 Uiso 1 1 calc R U . . .
C37 C 0.3052(6) 0.4263(6) 0.0607(4) 0.093(4) Uani 1 1 d D U . . .
H37A H 0.318397 0.384287 0.030319 0.140 Uiso 1 1 calc R U . . .
H37B H 0.298504 0.484239 0.041424 0.140 Uiso 1 1 calc R U . . .
H37C H 0.250706 0.412400 0.087612 0.140 Uiso 1 1 calc R U . . .
C38 C 0.4134(4) 0.6945(4) 0.0828(2) 0.0355(16) Uani 1 1 d D U . . .
H38 H 0.430593 0.755788 0.077084 0.043 Uiso 1 1 calc R U . . .
C39 C 0.3188(4) 0.6946(6) 0.0765(4) 0.060(2) Uani 1 1 d D U . . .
H39A H 0.311003 0.723305 0.037933 0.090 Uiso 1 1 calc R U . . .
H39B H 0.282694 0.725382 0.108554 0.090 Uiso 1 1 calc R U . . .
H39C H 0.300942 0.635043 0.078790 0.090 Uiso 1 1 calc R U . . .
C40 C 0.4745(5) 0.6449(4) 0.0377(3) 0.045(2) Uani 1 1 d D U . . .
H40A H 0.472163 0.671766 -0.002283 0.068 Uiso 1 1 calc R U . . .
H40B H 0.456694 0.585357 0.040069 0.068 Uiso 1 1 calc R U . . .
H40C H 0.534426 0.645272 0.045759 0.068 Uiso 1 1 calc R U . . .
C41 C 0.4164(5) 0.8900(5) 0.3923(4) 0.063(2) Uani 1 1 d D U . . .
H41 H 0.372348 0.852745 0.381327 0.076 Uiso 1 1 calc R U . . .
C42 C 0.3997(7) 0.9787(6) 0.3671(5) 0.116(4) Uani 1 1 d D U . . .
H42A H 0.341194 1.000480 0.385188 0.173 Uiso 1 1 calc R U . . .
H42B H 0.402911 0.978369 0.323948 0.173 Uiso 1 1 calc R U . . .
H42C H 0.443881 1.016038 0.375491 0.173 Uiso 1 1 calc R U . . .
C43 C 0.4109(8) 0.8793(9) 0.4576(4) 0.137(5) Uani 1 1 d D U . . .
H43A H 0.349686 0.887702 0.476942 0.205 Uiso 1 1 calc R U . . .
H43B H 0.446242 0.922017 0.470290 0.205 Uiso 1 1 calc R U . . .
H43C H 0.433212 0.821220 0.468881 0.205 Uiso 1 1 calc R U . . .
C44 C 0.6802(6) 0.8109(5) 0.4172(3) 0.059(2) Uani 1 1 d D U . . .
H44 H 0.625485 0.791140 0.443494 0.071 Uiso 1 1 calc R U . . .
C45 C 0.7536(6) 0.7490(5) 0.4306(4) 0.071(3) Uani 1 1 d D U . . .
H45A H 0.760126 0.751392 0.472219 0.107 Uiso 1 1 calc R U . . .
H45B H 0.808283 0.764830 0.404527 0.107 Uiso 1 1 calc R U . . .
H45C H 0.740282 0.690428 0.423610 0.107 Uiso 1 1 calc R U . . .
C46 C 0.6899(6) 0.9012(4) 0.4301(4) 0.071(3) Uani 1 1 d D U . . .
H46A H 0.697672 0.902924 0.471539 0.107 Uiso 1 1 calc R U . . .
H46B H 0.637212 0.936232 0.423588 0.107 Uiso 1 1 calc R U . . .
H46C H 0.741181 0.924113 0.403546 0.107 Uiso 1 1 calc R U . . .
C47 C 0.7892(5) 0.8093(7) 0.2373(4) 0.085(3) Uani 1 1 d D U . . .
H47 H 0.797432 0.841438 0.271883 0.102 Uiso 1 1 calc R U . . .
C48 C 0.8311(8) 0.7228(7) 0.2429(6) 0.144(6) Uani 1 1 d D U . . .
H48A H 0.891295 0.727318 0.249687 0.216 Uiso 1 1 calc R U . . .
H48B H 0.832177 0.694018 0.206259 0.216 Uiso 1 1 calc R U . . .
H48C H 0.797981 0.689364 0.276585 0.216 Uiso 1 1 calc R U . . .
C49 C 0.8206(8) 0.8623(8) 0.1812(6) 0.142(6) Uani 1 1 d D U . . .
H49A H 0.878110 0.883660 0.182850 0.212 Uiso 1 1 calc R U . . .
H49B H 0.778747 0.911280 0.176759 0.212 Uiso 1 1 calc R U . . .
H49C H 0.825405 0.826887 0.147154 0.212 Uiso 1 1 calc R U . . .
C50 C 0.9502(5) 0.0740(4) 0.2988(3) 0.0381(17) Uani 1 1 d . U . . .
C51 C 0.9208(4) 0.1212(4) 0.3490(3) 0.0334(16) Uani 1 1 d . U . . .
C52 C 0.9034(4) 0.0784(4) 0.4061(3) 0.0355(16) Uani 1 1 d . U . . .
C53 C 0.8737(4) 0.1236(4) 0.4588(3) 0.0356(16) Uani 1 1 d . U . . .
C54 C 0.8661(5) 0.0771(5) 0.5180(3) 0.0393(17) Uani 1 1 d . U . . .
C55 C 0.8428(5) 0.1216(5) 0.5688(3) 0.048(2) Uani 1 1 d . U . . .
H55 H 0.829722 0.182033 0.565483 0.058 Uiso 1 1 calc R U . . .
C56 C 0.8383(6) 0.0788(6) 0.6244(4) 0.058(2) Uani 1 1 d . U . . .
H56 H 0.824290 0.110262 0.659032 0.070 Uiso 1 1 calc R U . . .
C57 C 0.8542(6) -0.0094(6) 0.6301(4) 0.064(2) Uani 1 1 d . U . . .
H57 H 0.850765 -0.038538 0.668424 0.077 Uiso 1 1 calc R U . . .
C58 C 0.8750(5) -0.0548(5) 0.5801(4) 0.051(2) Uani 1 1 d . U . . .
H58 H 0.884661 -0.115667 0.584135 0.061 Uiso 1 1 calc R U . . .
C59 C 0.8821(4) -0.0129(5) 0.5234(3) 0.0390(17) Uani 1 1 d . U . . .
C60 C 0.9050(5) -0.0616(5) 0.4704(4) 0.0432(18) Uani 1 1 d . U . . .
C61 C 0.9160(5) -0.0137(4) 0.4111(3) 0.0379(17) Uani 1 1 d . U . . .
C62 C 0.9414(5) -0.0577(5) 0.3610(4) 0.051(2) Uani 1 1 d . U . . .
H62 H 0.948545 -0.118761 0.364714 0.061 Uiso 1 1 calc R U . . .
C63 C 0.9571(5) -0.0146(5) 0.3043(4) 0.050(2) Uani 1 1 d . U . . .
H63 H 0.972368 -0.046382 0.269911 0.059 Uiso 1 1 calc R U . . .
C64 C 1.1075(5) 0.1819(5) 0.0638(3) 0.0417(18) Uani 1 1 d . U . . .
C65 C 1.0712(4) 0.2494(4) 0.1012(3) 0.0340(16) Uani 1 1 d . U . . .
C66 C 1.0743(4) 0.3353(4) 0.0808(3) 0.0340(16) Uani 1 1 d . U . . .
C67 C 1.0351(5) 0.4041(5) 0.1171(3) 0.0377(17) Uani 1 1 d . U . . .
C68 C 1.0413(5) 0.4941(5) 0.0931(3) 0.0428(18) Uani 1 1 d . U . . .
C69 C 1.0019(6) 0.5602(5) 0.1275(4) 0.053(2) Uani 1 1 d . U . . .
H69 H 0.970312 0.547246 0.166408 0.063 Uiso 1 1 calc R U . . .
C70 C 1.0089(6) 0.6451(5) 0.1048(4) 0.063(2) Uani 1 1 d . U . . .
H70 H 0.981489 0.690252 0.128155 0.076 Uiso 1 1 calc R U . . .
C71 C 1.0551(6) 0.6644(6) 0.0489(4) 0.066(3) Uani 1 1 d . U . . .
H71 H 1.060549 0.722917 0.034262 0.079 Uiso 1 1 calc R U . . .
C72 C 1.0936(6) 0.5999(6) 0.0136(4) 0.060(2) Uani 1 1 d . U . . .
H72 H 1.124540 0.613818 -0.025277 0.072 Uiso 1 1 calc R U . . .
C73 C 1.0868(5) 0.5148(5) 0.0355(4) 0.0449(19) Uani 1 1 d . U . . .
C74 C 1.1261(5) 0.4449(5) -0.0031(4) 0.047(2) Uani 1 1 d . U . . .
C75 C 1.1185(5) 0.3544(5) 0.0217(3) 0.0418(18) Uani 1 1 d . U . . .
C76 C 1.1553(5) 0.2903(5) -0.0138(3) 0.0469(19) Uani 1 1 d . U . . .
H76 H 1.185410 0.304943 -0.052882 0.056 Uiso 1 1 calc R U . . .
C77 C 1.1490(5) 0.2042(5) 0.0067(3) 0.048(2) Uani 1 1 d . U . . .
H77 H 1.173403 0.160386 -0.018820 0.058 Uiso 1 1 calc R U . . .
C78 C 1.0161(6) 0.3516(8) 0.4506(4) 0.101(4) Uani 1 1 d D U . . .
H78 H 1.003869 0.414745 0.442414 0.121 Uiso 1 1 calc R U . . .
C79 C 0.9739(7) 0.3387(9) 0.5124(4) 0.119(5) Uani 1 1 d D U . . .
H79A H 1.000288 0.374886 0.536859 0.178 Uiso 1 1 calc R U . . .
H79B H 0.981794 0.278024 0.526137 0.178 Uiso 1 1 calc R U . . .
H79C H 0.911134 0.354589 0.515740 0.178 Uiso 1 1 calc R U . . .
C80 C 1.1129(6) 0.3454(8) 0.4379(4) 0.099(4) Uani 1 1 d D U . . .
H80A H 1.135978 0.370489 0.469550 0.149 Uiso 1 1 calc R U . . .
H80B H 1.133686 0.376804 0.399671 0.149 Uiso 1 1 calc R U . . .
H80C H 1.133408 0.284684 0.436001 0.149 Uiso 1 1 calc R U . . .
C81 C 0.6641(5) 0.2312(5) 0.3753(4) 0.065(3) Uani 1 1 d D U . . .
H81 H 0.619061 0.244428 0.410812 0.078 Uiso 1 1 calc R U . . .
C82 C 0.6298(5) 0.2724(5) 0.3219(3) 0.058(2) Uani 1 1 d D U . . .
H82A H 0.576930 0.244330 0.317238 0.088 Uiso 1 1 calc R U . . .
H82B H 0.674593 0.266070 0.286255 0.088 Uiso 1 1 calc R U . . .
H82C H 0.615605 0.333777 0.327193 0.088 Uiso 1 1 calc R U . . .
C83 C 0.6774(7) 0.1369(5) 0.3767(5) 0.082(3) Uani 1 1 d D U . . .
H83A H 0.621980 0.111317 0.374671 0.122 Uiso 1 1 calc R U . . .
H83B H 0.697524 0.115456 0.413694 0.122 Uiso 1 1 calc R U . . .
H83C H 0.721590 0.120939 0.342588 0.122 Uiso 1 1 calc R U . . .
C84 C 0.7264(5) 0.4082(4) 0.4795(3) 0.051(2) Uani 1 1 d D U . . .
H84 H 0.678587 0.408078 0.455314 0.061 Uiso 1 1 calc R U . . .
C85 C 0.7336(7) 0.4983(4) 0.4943(4) 0.080(3) Uani 1 1 d D U . . .
H85A H 0.679801 0.517191 0.520353 0.119 Uiso 1 1 calc R U . . .
H85B H 0.742123 0.536048 0.457622 0.119 Uiso 1 1 calc R U . . .
H85C H 0.783778 0.501042 0.514746 0.119 Uiso 1 1 calc R U . . .
C86 C 0.7050(7) 0.3460(5) 0.5324(4) 0.087(3) Uani 1 1 d D U . . .
H86A H 0.644962 0.358785 0.552608 0.131 Uiso 1 1 calc R U . . .
H86B H 0.745995 0.351196 0.559823 0.131 Uiso 1 1 calc R U . . .
H86C H 0.709996 0.287189 0.519432 0.131 Uiso 1 1 calc R U . . .
C87 C 0.8627(5) 0.4552(4) 0.2985(3) 0.0455(19) Uani 1 1 d D U . . .
H87 H 0.881277 0.463604 0.254366 0.055 Uiso 1 1 calc R U . . .
C88 C 0.9181(5) 0.5098(5) 0.3265(5) 0.074(3) Uani 1 1 d D U . . .
H88A H 0.912120 0.569780 0.310693 0.111 Uiso 1 1 calc R U . . .
H88B H 0.979609 0.489005 0.317351 0.111 Uiso 1 1 calc R U . . .
H88C H 0.898718 0.506245 0.369719 0.111 Uiso 1 1 calc R U . . .
C89 C 0.7668(4) 0.4798(5) 0.3121(4) 0.058(2) Uani 1 1 d D U . . .
H89A H 0.756483 0.539323 0.296609 0.088 Uiso 1 1 calc R U . . .
H89B H 0.746978 0.474968 0.355237 0.088 Uiso 1 1 calc R U . . .
H89C H 0.734231 0.441178 0.293218 0.088 Uiso 1 1 calc R U . . .
C90 C 0.8975(8) 0.0926(7) 0.0811(5) 0.107(4) Uani 1 1 d D U . . .
H90 H 0.950569 0.116008 0.054793 0.128 Uiso 1 1 calc R U . . .
C91 C 0.8272(9) 0.1505(7) 0.0646(6) 0.133(5) Uani 1 1 d D U . . .
H91A H 0.820025 0.141654 0.023809 0.199 Uiso 1 1 calc R U . . .
H91B H 0.841666 0.210327 0.066895 0.199 Uiso 1 1 calc R U . . .
H91C H 0.772453 0.138692 0.091892 0.199 Uiso 1 1 calc R U . . .
C92 C 0.9016(11) 0.0031(7) 0.0655(7) 0.186(7) Uani 1 1 d D U . . .
H92A H 0.893781 0.001617 0.024031 0.278 Uiso 1 1 calc R U . . .
H92B H 0.855075 -0.027915 0.091667 0.278 Uiso 1 1 calc R U . . .
H92C H 0.958821 -0.024274 0.070385 0.278 Uiso 1 1 calc R U . . .
C93 C 1.2260(5) 0.0985(6) 0.2077(5) 0.089(3) Uani 1 1 d D U . . .
H93 H 1.215463 0.130439 0.244664 0.107 Uiso 1 1 calc R U . . .
C94 C 1.2815(6) 0.0232(5) 0.2232(4) 0.073(3) Uani 1 1 d D U . . .
H94A H 1.333445 0.042467 0.236365 0.110 Uiso 1 1 calc R U . . .
H94B H 1.299847 -0.010348 0.188273 0.110 Uiso 1 1 calc R U . . .
H94C H 1.248310 -0.012900 0.255397 0.110 Uiso 1 1 calc R U . . .
C95 C 1.2660(6) 0.1624(6) 0.1621(5) 0.086(3) Uani 1 1 d D U . . .
H95A H 1.324643 0.173348 0.169262 0.129 Uiso 1 1 calc R U . . .
H95B H 1.229522 0.216108 0.163887 0.129 Uiso 1 1 calc R U . . .
H95C H 1.270607 0.140329 0.122663 0.129 Uiso 1 1 calc R U . . .
C96 C 1.0993(8) -0.1039(6) 0.1590(5) 0.109(4) Uani 1 1 d D U . . .
H96 H 1.152874 -0.078051 0.167362 0.131 Uiso 1 1 calc R U . . .
C97 C 1.0922(8) -0.1743(7) 0.2048(4) 0.098(4) Uani 1 1 d D U . . .
H97A H 1.144238 -0.213612 0.197500 0.147 Uiso 1 1 calc R U . . .
H97B H 1.039677 -0.205497 0.203841 0.147 Uiso 1 1 calc R U . . .
H97C H 1.088012 -0.151230 0.243841 0.147 Uiso 1 1 calc R U . . .
C98 C 1.1291(10) -0.1200(8) 0.0973(4) 0.147(6) Uani 1 1 d D U . . .
H98A H 1.185281 -0.153361 0.093277 0.221 Uiso 1 1 calc R U . . .
H98B H 1.136507 -0.064984 0.073550 0.221 Uiso 1 1 calc R U . . .
H98C H 1.085672 -0.152548 0.083263 0.221 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Eu1 O6 2.337(4) . ?
Eu1 O12 2.346(4) . ?
Eu1 O2 2.359(4) . ?
Eu1 O7 2.359(4) . ?
Eu1 O1 2.400(4) . ?
Eu1 Cl1 2.6802(18) . ?
Eu1 Cl2 2.6978(17) . ?
Eu2 O21 2.349(5) . ?
Eu2 O27 2.371(4) . ?
Eu2 O22 2.382(5) . ?
Eu2 O17 2.390(4) . ?
Eu2 O16 2.408(4) . ?
Eu2 Cl3 2.656(2) . ?
Eu2 Cl4 2.681(2) . ?
Ti1 O9 1.738(5) . ?
Ti1 O11 1.791(4) . ?
Ti1 O12 1.933(4) . ?
Ti1 O3 2.074(5) . ?
Ti1 O2 2.094(4) . ?
Ti1 O10 2.191(5) . ?
Ti2 O13 1.751(5) . ?
Ti2 O14 1.780(4) . ?
Ti2 O5 1.939(4) . ?
Ti2 O1 2.050(4) . ?
Ti2 O6 2.133(4) . ?
Ti2 O15 2.172(5) . ?
Ti3 O25 1.739(5) . ?
Ti3 O26 1.777(4) . ?
Ti3 O27 1.940(5) . ?
Ti3 O18 2.081(5) . ?
Ti3 O17 2.093(5) . ?
Ti3 O24 2.192(5) . ?
Ti4 O30 1.777(5) . ?
Ti4 O29 1.783(5) . ?
Ti4 O20 1.926(5) . ?
Ti4 O16 2.056(5) . ?
Ti4 O21 2.135(5) . ?
Ti4 O28 2.176(6) . ?
O1 C1 1.348(7) . ?
O2 C2 1.317(7) . ?
O3 C4 1.237(7) . ?
O4 C11 1.221(7) . ?
O5 C15 1.321(7) . ?
O6 C16 1.334(7) . ?
O7 C18 1.250(7) . ?
O8 C25 1.229(8) . ?
O9 C29 1.437(7) . ?
O10 C32 1.432(6) . ?
O10 H1 0.8501 . ?
O11 C35 1.427(6) . ?
O12 C38 1.439(6) . ?
O13 C41 1.409(7) . ?
O14 C44 1.407(7) . ?
O15 C47 1.438(7) . ?
O15 H2 0.8500 . ?
O16 C50 1.353(8) . ?
O17 C51 1.325(7) . ?
O18 C53 1.250(8) . ?
O19 C60 1.229(8) . ?
O20 C64 1.319(8) . ?
O21 C65 1.336(8) . ?
O22 C67 1.255(8) . ?
O23 C74 1.226(9) . ?
O24 C78 1.405(8) . ?
O24 H3 0.8500 . ?
O25 C81 1.419(7) . ?
O26 C84 1.432(6) . ?
O27 C87 1.447(6) . ?
O28 C90 1.442(8) . ?
O28 H4 0.8501 . ?
O29 C93 1.383(7) . ?
O30 C96 1.401(7) . ?
C1 C14 1.366(8) . ?
C1 C2 1.428(8) . ?
C2 C3 1.406(8) . ?
C3 C12 1.420(8) . ?
C3 C4 1.444(9) . ?
C4 C5 1.483(9) . ?
C5 C10 1.386(9) . ?
C5 C6 1.408(10) . ?
C6 C7 1.369(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.491(9) . ?
C11 C12 1.476(8) . ?
C12 C13 1.377(9) . ?
C13 C14 1.395(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C28 1.377(9) . ?
C15 C16 1.446(8) . ?
C16 C17 1.380(8) . ?
C17 C26 1.443(8) . ?
C17 C18 1.448(9) . ?
C18 C19 1.472(8) . ?
C19 C20 1.384(9) . ?
C19 C24 1.398(9) . ?
C20 C21 1.392(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.483(10) . ?
C25 C26 1.475(10) . ?
C26 C27 1.370(10) . ?
C27 C28 1.403(10) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C31 1.483(8) . ?
C29 C30 1.486(7) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.498(7) . ?
C32 C34 1.503(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.478(7) . ?
C35 C36 1.484(7) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.499(7) . ?
C38 C40 1.501(7) . ?
C38 H38 1.0000 . ?
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 C43 1.479(8) . ?
C41 C42 1.480(8) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.483(7) . ?
C44 C45 1.501(7) . ?
C44 H44 1.0000 . ?
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 1.464(8) . ?
C47 C49 1.494(8) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C63 1.376(9) . ?
C50 C51 1.407(9) . ?
C51 C52 1.408(9) . ?
C52 C53 1.435(9) . ?
C52 C61 1.436(9) . ?
C53 C54 1.474(9) . ?
C54 C55 1.383(10) . ?
C54 C59 1.408(9) . ?
C55 C56 1.381(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.381(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.373(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.395(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.461(10) . ?
C60 C61 1.481(10) . ?
C61 C62 1.369(10) . ?
C62 C63 1.401(10) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C77 1.379(10) . ?
C64 C65 1.434(9) . ?
C65 C66 1.383(9) . ?
C66 C75 1.422(10) . ?
C66 C67 1.445(9) . ?
C67 C68 1.469(10) . ?
C68 C69 1.392(10) . ?
C68 C73 1.405(10) . ?
C69 C70 1.385(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.373(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.378(12) . ?
C71 H71 0.9500 . ?
C72 C73 1.384(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.488(11) . ?
C74 C75 1.482(10) . ?
C75 C76 1.371(10) . ?
C76 C77 1.390(10) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.454(8) . ?
C78 C80 1.477(8) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.471(7) . ?
C81 C82 1.499(7) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.487(7) . ?
C84 C86 1.492(7) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C89 1.496(7) . ?
C87 C88 1.499(7) . ?
C87 H87 1.0000 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.453(8) . ?
C90 C92 1.462(8) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C95 1.466(8) . ?
C93 C94 1.470(8) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C98 1.443(8) . ?
C96 C97 1.449(8) . ?
C96 H96 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?

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
O6 Eu1 O12 161.37(13) . . ?
O6 Eu1 O2 131.75(14) . . ?
O12 Eu1 O2 65.80(13) . . ?
O6 Eu1 O7 71.39(14) . . ?
O12 Eu1 O7 91.55(14) . . ?
O2 Eu1 O7 156.76(14) . . ?
O6 Eu1 O1 65.63(13) . . ?
O12 Eu1 O1 131.37(13) . . ?
O2 Eu1 O1 66.12(13) . . ?
O7 Eu1 O1 136.95(14) . . ?
O6 Eu1 Cl1 96.58(11) . . ?
O12 Eu1 Cl1 90.55(12) . . ?
O2 Eu1 Cl1 85.66(11) . . ?
O7 Eu1 Cl1 89.62(12) . . ?
O1 Eu1 Cl1 92.78(11) . . ?
O6 Eu1 Cl2 85.36(11) . . ?
O12 Eu1 Cl2 86.58(11) . . ?
O2 Eu1 Cl2 95.63(11) . . ?
O7 Eu1 Cl2 87.73(12) . . ?
O1 Eu1 Cl2 91.16(11) . . ?
Cl1 Eu1 Cl2 176.04(6) . . ?
O21 Eu2 O27 165.83(16) . . ?
O21 Eu2 O22 70.97(16) . . ?
O27 Eu2 O22 94.87(16) . . ?
O21 Eu2 O17 129.85(15) . . ?
O27 Eu2 O17 64.23(15) . . ?
O22 Eu2 O17 157.51(16) . . ?
O21 Eu2 O16 65.48(16) . . ?
O27 Eu2 O16 128.57(16) . . ?
O22 Eu2 O16 136.27(16) . . ?
O17 Eu2 O16 65.68(15) . . ?
O21 Eu2 Cl3 87.02(13) . . ?
O27 Eu2 Cl3 91.91(13) . . ?
O22 Eu2 Cl3 87.75(14) . . ?
O17 Eu2 Cl3 100.53(13) . . ?
O16 Eu2 Cl3 86.23(13) . . ?
O21 Eu2 Cl4 91.32(13) . . ?
O27 Eu2 Cl4 88.43(13) . . ?
O22 Eu2 Cl4 86.79(14) . . ?
O17 Eu2 Cl4 84.52(13) . . ?
O16 Eu2 Cl4 97.81(13) . . ?
Cl3 Eu2 Cl4 174.54(8) . . ?
O9 Ti1 O11 99.5(2) . . ?
O9 Ti1 O12 101.5(2) . . ?
O11 Ti1 O12 104.48(19) . . ?
O9 Ti1 O3 92.9(2) . . ?
O11 Ti1 O3 93.15(19) . . ?
O12 Ti1 O3 154.86(18) . . ?
O9 Ti1 O2 94.0(2) . . ?
O11 Ti1 O2 165.2(2) . . ?
O12 Ti1 O2 78.66(16) . . ?
O3 Ti1 O2 79.90(17) . . ?
O9 Ti1 O10 170.6(2) . . ?
O11 Ti1 O10 85.6(2) . . ?
O12 Ti1 O10 84.76(18) . . ?
O3 Ti1 O10 78.8(2) . . ?
O2 Ti1 O10 80.20(18) . . ?
O13 Ti2 O14 98.7(2) . . ?
O13 Ti2 O5 99.3(2) . . ?
O14 Ti2 O5 97.5(2) . . ?
O13 Ti2 O1 93.1(2) . . ?
O14 Ti2 O1 106.50(19) . . ?
O5 Ti2 O1 150.97(18) . . ?
O13 Ti2 O6 96.9(2) . . ?
O14 Ti2 O6 164.1(2) . . ?
O5 Ti2 O6 76.79(17) . . ?
O1 Ti2 O6 75.72(16) . . ?
O13 Ti2 O15 174.2(2) . . ?
O14 Ti2 O15 84.1(2) . . ?
O5 Ti2 O15 85.3(2) . . ?
O1 Ti2 O15 81.23(18) . . ?
O6 Ti2 O15 80.64(18) . . ?
O25 Ti3 O26 97.8(2) . . ?
O25 Ti3 O27 100.8(2) . . ?
O26 Ti3 O27 106.2(2) . . ?
O25 Ti3 O18 91.5(2) . . ?
O26 Ti3 O18 93.5(2) . . ?
O27 Ti3 O18 154.9(2) . . ?
O25 Ti3 O17 93.1(2) . . ?
O26 Ti3 O17 167.5(2) . . ?
O27 Ti3 O17 77.63(18) . . ?
O18 Ti3 O17 80.00(18) . . ?
O25 Ti3 O24 169.9(2) . . ?
O26 Ti3 O24 87.7(2) . . ?
O27 Ti3 O24 85.7(2) . . ?
O18 Ti3 O24 79.7(2) . . ?
O17 Ti3 O24 80.7(2) . . ?
O30 Ti4 O29 97.4(3) . . ?
O30 Ti4 O20 96.5(2) . . ?
O29 Ti4 O20 97.8(2) . . ?
O30 Ti4 O16 108.8(2) . . ?
O29 Ti4 O16 91.6(2) . . ?
O20 Ti4 O16 151.5(2) . . ?
O30 Ti4 O21 167.6(3) . . ?
O29 Ti4 O21 93.9(2) . . ?
O20 Ti4 O21 76.9(2) . . ?
O16 Ti4 O21 75.75(18) . . ?
O30 Ti4 O28 87.9(3) . . ?
O29 Ti4 O28 171.6(2) . . ?
O20 Ti4 O28 88.0(2) . . ?
O16 Ti4 O28 80.5(2) . . ?
O21 Ti4 O28 81.5(2) . . ?
C1 O1 Ti2 130.9(4) . . ?
C1 O1 Eu1 118.5(4) . . ?
Ti2 O1 Eu1 109.58(17) . . ?
C2 O2 Ti1 133.9(4) . . ?
C2 O2 Eu1 121.1(4) . . ?
Ti1 O2 Eu1 104.74(16) . . ?
C4 O3 Ti1 136.8(4) . . ?
C15 O5 Ti2 120.0(4) . . ?
C16 O6 Ti2 114.6(4) . . ?
C16 O6 Eu1 133.7(4) . . ?
Ti2 O6 Eu1 108.99(16) . . ?
C18 O7 Eu1 139.9(4) . . ?
C29 O9 Ti1 165.3(4) . . ?
C32 O10 Ti1 128.9(4) . . ?
C32 O10 H1 122.3 . . ?
Ti1 O10 H1 108.5 . . ?
C35 O11 Ti1 135.7(4) . . ?
C38 O12 Ti1 128.7(4) . . ?
C38 O12 Eu1 119.2(3) . . ?
Ti1 O12 Eu1 110.79(17) . . ?
C41 O13 Ti2 161.0(5) . . ?
C44 O14 Ti2 139.7(5) . . ?
C47 O15 Ti2 127.0(5) . . ?
C47 O15 H2 119.1 . . ?
Ti2 O15 H2 113.5 . . ?
C50 O16 Ti4 127.5(4) . . ?
C50 O16 Eu2 119.6(4) . . ?
Ti4 O16 Eu2 109.6(2) . . ?
C51 O17 Ti3 131.9(4) . . ?
C51 O17 Eu2 121.4(4) . . ?
Ti3 O17 Eu2 106.00(19) . . ?
C53 O18 Ti3 137.0(5) . . ?
C64 O20 Ti4 119.7(4) . . ?
C65 O21 Ti4 114.6(4) . . ?
C65 O21 Eu2 136.2(4) . . ?
Ti4 O21 Eu2 109.01(19) . . ?
C67 O22 Eu2 141.0(5) . . ?
C78 O24 Ti3 137.2(6) . . ?
C78 O24 H3 113.9 . . ?
Ti3 O24 H3 106.6 . . ?
C81 O25 Ti3 171.3(5) . . ?
C84 O26 Ti3 138.6(4) . . ?
C87 O27 Ti3 128.8(4) . . ?
C87 O27 Eu2 119.0(4) . . ?
Ti3 O27 Eu2 112.09(19) . . ?
C90 O28 Ti4 130.3(6) . . ?
C90 O28 H4 105.9 . . ?
Ti4 O28 H4 108.4 . . ?
C93 O29 Ti4 158.5(5) . . ?
C96 O30 Ti4 137.3(7) . . ?
O1 C1 C14 125.0(6) . . ?
O1 C1 C2 115.9(5) . . ?
C14 C1 C2 119.0(6) . . ?
O2 C2 C3 123.8(5) . . ?
O2 C2 C1 116.1(5) . . ?
C3 C2 C1 120.1(5) . . ?
C2 C3 C12 119.1(6) . . ?
C2 C3 C4 120.6(6) . . ?
C12 C3 C4 120.3(6) . . ?
O3 C4 C3 124.3(6) . . ?
O3 C4 C5 117.1(6) . . ?
C3 C4 C5 118.6(6) . . ?
C10 C5 C6 120.0(6) . . ?
C10 C5 C4 121.2(6) . . ?
C6 C5 C4 118.8(6) . . ?
C7 C6 C5 118.9(8) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 122.0(8) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 118.9(7) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 120.3(7) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C5 119.8(7) . . ?
C9 C10 C11 119.6(6) . . ?
C5 C10 C11 120.6(6) . . ?
O4 C11 C12 122.3(6) . . ?
O4 C11 C10 120.5(6) . . ?
C12 C11 C10 117.2(6) . . ?
C13 C12 C3 119.6(6) . . ?
C13 C12 C11 119.2(6) . . ?
C3 C12 C11 121.2(6) . . ?
C12 C13 C14 121.0(6) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C1 C14 C13 121.2(6) . . ?
C1 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
O5 C15 C28 124.8(6) . . ?
O5 C15 C16 115.9(6) . . ?
C28 C15 C16 119.3(6) . . ?
O6 C16 C17 126.5(6) . . ?
O6 C16 C15 112.5(5) . . ?
C17 C16 C15 121.1(6) . . ?
C16 C17 C26 118.2(6) . . ?
C16 C17 C18 122.7(5) . . ?
C26 C17 C18 119.1(6) . . ?
O7 C18 C17 122.0(6) . . ?
O7 C18 C19 117.7(6) . . ?
C17 C18 C19 120.3(6) . . ?
C20 C19 C24 120.1(6) . . ?
C20 C19 C18 119.2(6) . . ?
C24 C19 C18 120.6(6) . . ?
C19 C20 C21 120.0(7) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 119.5(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 121.0(7) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.5(7) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 119.8(7) . . ?
C19 C24 C25 120.3(6) . . ?
C23 C24 C25 120.0(6) . . ?
O8 C25 C26 121.1(7) . . ?
O8 C25 C24 120.6(7) . . ?
C26 C25 C24 118.3(6) . . ?
C27 C26 C17 119.8(6) . . ?
C27 C26 C25 119.7(6) . . ?
C17 C26 C25 120.5(6) . . ?
C26 C27 C28 122.0(6) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C15 C28 C27 119.5(7) . . ?
C15 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
O9 C29 C31 110.3(7) . . ?
O9 C29 C30 110.1(6) . . ?
C31 C29 C30 114.7(7) . . ?
O9 C29 H29 107.1 . . ?
C31 C29 H29 107.1 . . ?
C30 C29 H29 107.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 C33 109.4(6) . . ?
O10 C32 C34 110.3(6) . . ?
C33 C32 C34 113.7(7) . . ?
O10 C32 H32 107.8 . . ?
C33 C32 H32 107.8 . . ?
C34 C32 H32 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O11 C35 C37 108.7(6) . . ?
O11 C35 C36 109.9(6) . . ?
C37 C35 C36 115.1(6) . . ?
O11 C35 H35 107.6 . . ?
C37 C35 H35 107.6 . . ?
C36 C35 H35 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O12 C38 C39 110.4(5) . . ?
O12 C38 C40 110.3(5) . . ?
C39 C38 C40 114.0(5) . . ?
O12 C38 H38 107.3 . . ?
C39 C38 H38 107.3 . . ?
C40 C38 H38 107.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O13 C41 C43 108.7(7) . . ?
O13 C41 C42 108.5(7) . . ?
C43 C41 C42 116.0(7) . . ?
O13 C41 H41 107.8 . . ?
C43 C41 H41 107.8 . . ?
C42 C41 H41 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O14 C44 C46 112.0(6) . . ?
O14 C44 C45 109.2(7) . . ?
C46 C44 C45 114.6(6) . . ?
O14 C44 H44 106.9 . . ?
C46 C44 H44 106.9 . . ?
C45 C44 H44 106.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O15 C47 C48 107.4(9) . . ?
O15 C47 C49 107.4(8) . . ?
C48 C47 C49 116.0(8) . . ?
O15 C47 H47 108.6 . . ?
C48 C47 H47 108.6 . . ?
C49 C47 H47 108.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O16 C50 C63 122.8(7) . . ?
O16 C50 C51 116.6(6) . . ?
C63 C50 C51 120.5(7) . . ?
O17 C51 C50 116.3(6) . . ?
O17 C51 C52 123.5(6) . . ?
C50 C51 C52 120.2(6) . . ?
C51 C52 C53 122.4(6) . . ?
C51 C52 C61 118.2(6) . . ?
C53 C52 C61 119.4(6) . . ?
O18 C53 C52 122.2(7) . . ?
O18 C53 C54 117.5(6) . . ?
C52 C53 C54 120.3(6) . . ?
C55 C54 C59 119.5(7) . . ?
C55 C54 C53 120.1(7) . . ?
C59 C54 C53 120.4(7) . . ?
C56 C55 C54 120.4(8) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 120.5(8) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 119.8(8) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C57 C58 C59 120.9(8) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C54 118.9(7) . . ?
C58 C59 C60 120.6(7) . . ?
C54 C59 C60 120.5(7) . . ?
O19 C60 C59 121.0(7) . . ?
O19 C60 C61 120.4(7) . . ?
C59 C60 C61 118.6(6) . . ?
C62 C61 C52 119.9(7) . . ?
C62 C61 C60 119.5(7) . . ?
C52 C61 C60 120.6(7) . . ?
C61 C62 C63 121.4(7) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 H62 119.3 . . ?
C50 C63 C62 119.6(7) . . ?
C50 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
O20 C64 C77 124.3(7) . . ?
O20 C64 C65 117.1(6) . . ?
C77 C64 C65 118.6(7) . . ?
O21 C65 C66 126.6(6) . . ?
O21 C65 C64 111.7(6) . . ?
C66 C65 C64 121.7(7) . . ?
C65 C66 C75 117.2(6) . . ?
C65 C66 C67 122.5(6) . . ?
C75 C66 C67 120.3(7) . . ?
O22 C67 C66 122.5(7) . . ?
O22 C67 C68 117.5(7) . . ?
C66 C67 C68 119.9(7) . . ?
C69 C68 C73 119.2(7) . . ?
C69 C68 C67 120.0(7) . . ?
C73 C68 C67 120.8(7) . . ?
C70 C69 C68 119.7(8) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C71 C70 C69 120.5(9) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C70 C71 C72 120.8(9) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C73 119.4(9) . . ?
C71 C72 H72 120.3 . . ?
C73 C72 H72 120.3 . . ?
C72 C73 C68 120.3(8) . . ?
C72 C73 C74 119.6(8) . . ?
C68 C73 C74 120.1(7) . . ?
O23 C74 C75 121.9(8) . . ?
O23 C74 C73 119.7(8) . . ?
C75 C74 C73 118.3(7) . . ?
C76 C75 C66 121.4(7) . . ?
C76 C75 C74 118.1(7) . . ?
C66 C75 C74 120.5(7) . . ?
C75 C76 C77 120.7(7) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 H76 119.7 . . ?
C64 C77 C76 120.4(7) . . ?
C64 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
O24 C78 C79 117.7(9) . . ?
O24 C78 C80 113.5(8) . . ?
C79 C78 C80 117.4(8) . . ?
O24 C78 H78 101.4 . . ?
C79 C78 H78 101.4 . . ?
C80 C78 H78 101.4 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O25 C81 C83 110.9(7) . . ?
O25 C81 C82 110.4(6) . . ?
C83 C81 C82 115.1(6) . . ?
O25 C81 H81 106.7 . . ?
C83 C81 H81 106.7 . . ?
C82 C81 H81 106.7 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O26 C84 C85 109.1(6) . . ?
O26 C84 C86 109.5(6) . . ?
C85 C84 C86 114.3(6) . . ?
O26 C84 H84 107.9 . . ?
C85 C84 H84 107.9 . . ?
C86 C84 H84 107.9 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O27 C87 C89 111.7(6) . . ?
O27 C87 C88 109.5(6) . . ?
C89 C87 C88 113.4(6) . . ?
O27 C87 H87 107.3 . . ?
C89 C87 H87 107.3 . . ?
C88 C87 H87 107.3 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O28 C90 C91 118.7(9) . . ?
O28 C90 C92 109.3(10) . . ?
C91 C90 C92 118.5(8) . . ?
O28 C90 H90 102.5 . . ?
C91 C90 H90 102.5 . . ?
C92 C90 H90 102.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O29 C93 C95 113.6(8) . . ?
O29 C93 C94 114.3(7) . . ?
C95 C93 C94 117.4(7) . . ?
O29 C93 H93 103.0 . . ?
C95 C93 H93 103.0 . . ?
C94 C93 H93 103.0 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O30 C96 C98 113.6(9) . . ?
O30 C96 C97 118.4(8) . . ?
C98 C96 C97 120.7(8) . . ?
O30 C96 H96 99.1 . . ?
C98 C96 H96 99.1 . . ?
C97 C96 H96 99.1 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Ti1 O9 C29 177.6(19) . . . . ?
O12 Ti1 O9 C29 70.6(19) . . . . ?
O3 Ti1 O9 C29 -88.7(19) . . . . ?
O2 Ti1 O9 C29 -8.7(19) . . . . ?
O9 Ti1 O11 C35 9.9(6) . . . . ?
O12 Ti1 O11 C35 114.5(6) . . . . ?
O3 Ti1 O11 C35 -83.6(6) . . . . ?
O2 Ti1 O11 C35 -145.0(7) . . . . ?
O10 Ti1 O11 C35 -162.0(6) . . . . ?
O14 Ti2 O13 C41 167.9(15) . . . . ?
O5 Ti2 O13 C41 68.8(16) . . . . ?
O1 Ti2 O13 C41 -84.9(15) . . . . ?
O6 Ti2 O13 C41 -8.9(16) . . . . ?
O13 Ti2 O14 C44 -18.2(7) . . . . ?
O5 Ti2 O14 C44 82.4(7) . . . . ?
O1 Ti2 O14 C44 -114.1(7) . . . . ?
O6 Ti2 O14 C44 150.2(7) . . . . ?
O15 Ti2 O14 C44 166.9(7) . . . . ?
O25 Ti3 O26 C84 10.0(7) . . . . ?
O27 Ti3 O26 C84 113.7(7) . . . . ?
O18 Ti3 O26 C84 -82.0(7) . . . . ?
O17 Ti3 O26 C84 -139.9(9) . . . . ?
O24 Ti3 O26 C84 -161.5(7) . . . . ?
O30 Ti4 O29 C93 126.0(17) . . . . ?
O20 Ti4 O29 C93 28.4(17) . . . . ?
O16 Ti4 O29 C93 -124.7(17) . . . . ?
O21 Ti4 O29 C93 -48.9(17) . . . . ?
O29 Ti4 O30 C96 -33.9(9) . . . . ?
O20 Ti4 O30 C96 64.9(9) . . . . ?
O16 Ti4 O30 C96 -128.2(9) . . . . ?
O21 Ti4 O30 C96 121.8(12) . . . . ?
O28 Ti4 O30 C96 152.6(9) . . . . ?
Ti2 O1 C1 C14 -0.7(9) . . . . ?
Eu1 O1 C1 C14 -168.1(5) . . . . ?
Ti2 O1 C1 C2 178.6(4) . . . . ?
Eu1 O1 C1 C2 11.3(7) . . . . ?
Ti1 O2 C2 C3 -8.3(10) . . . . ?
Eu1 O2 C2 C3 165.7(5) . . . . ?
Ti1 O2 C2 C1 173.9(4) . . . . ?
Eu1 O2 C2 C1 -12.1(7) . . . . ?
O1 C1 C2 O2 0.2(8) . . . . ?
C14 C1 C2 O2 179.6(6) . . . . ?
O1 C1 C2 C3 -177.6(5) . . . . ?
C14 C1 C2 C3 1.8(10) . . . . ?
O2 C2 C3 C12 179.8(6) . . . . ?
C1 C2 C3 C12 -2.5(9) . . . . ?
O2 C2 C3 C4 0.5(10) . . . . ?
C1 C2 C3 C4 178.2(6) . . . . ?
Ti1 O3 C4 C3 -6.5(12) . . . . ?
Ti1 O3 C4 C5 172.7(5) . . . . ?
C2 C3 C4 O3 6.6(11) . . . . ?
C12 C3 C4 O3 -172.7(6) . . . . ?
C2 C3 C4 C5 -172.7(6) . . . . ?
C12 C3 C4 C5 8.0(10) . . . . ?
O3 C4 C5 C10 173.1(7) . . . . ?
C3 C4 C5 C10 -7.6(10) . . . . ?
O3 C4 C5 C6 -7.1(10) . . . . ?
C3 C4 C5 C6 172.2(7) . . . . ?
C10 C5 C6 C7 0.3(13) . . . . ?
C4 C5 C6 C7 -179.5(8) . . . . ?
C5 C6 C7 C8 -1.6(15) . . . . ?
C6 C7 C8 C9 0.7(16) . . . . ?
C7 C8 C9 C10 1.6(14) . . . . ?
C8 C9 C10 C5 -2.9(12) . . . . ?
C8 C9 C10 C11 178.7(7) . . . . ?
C6 C5 C10 C9 2.0(11) . . . . ?
C4 C5 C10 C9 -178.3(7) . . . . ?
C6 C5 C10 C11 -179.7(7) . . . . ?
C4 C5 C10 C11 0.1(11) . . . . ?
C9 C10 C11 O4 4.8(11) . . . . ?
C5 C10 C11 O4 -173.5(7) . . . . ?
C9 C10 C11 C12 -174.8(7) . . . . ?
C5 C10 C11 C12 6.8(10) . . . . ?
C2 C3 C12 C13 1.2(10) . . . . ?
C4 C3 C12 C13 -179.5(6) . . . . ?
C2 C3 C12 C11 179.7(6) . . . . ?
C4 C3 C12 C11 -1.0(10) . . . . ?
O4 C11 C12 C13 -7.5(10) . . . . ?
C10 C11 C12 C13 172.2(6) . . . . ?
O4 C11 C12 C3 174.0(6) . . . . ?
C10 C11 C12 C3 -6.4(9) . . . . ?
C3 C12 C13 C14 1.0(10) . . . . ?
C11 C12 C13 C14 -177.5(6) . . . . ?
O1 C1 C14 C13 179.8(6) . . . . ?
C2 C1 C14 C13 0.4(10) . . . . ?
C12 C13 C14 C1 -1.8(11) . . . . ?
Ti2 O5 C15 C28 -175.8(6) . . . . ?
Ti2 O5 C15 C16 3.0(8) . . . . ?
Ti2 O6 C16 C17 177.4(5) . . . . ?
Eu1 O6 C16 C17 18.5(10) . . . . ?
Ti2 O6 C16 C15 -3.9(7) . . . . ?
Eu1 O6 C16 C15 -162.9(4) . . . . ?
O5 C15 C16 O6 0.9(8) . . . . ?
C28 C15 C16 O6 179.8(6) . . . . ?
O5 C15 C16 C17 179.7(6) . . . . ?
C28 C15 C16 C17 -1.5(10) . . . . ?
O6 C16 C17 C26 179.1(6) . . . . ?
C15 C16 C17 C26 0.6(9) . . . . ?
O6 C16 C17 C18 1.1(10) . . . . ?
C15 C16 C17 C18 -177.5(6) . . . . ?
Eu1 O7 C18 C17 -8.7(10) . . . . ?
Eu1 O7 C18 C19 172.9(4) . . . . ?
C16 C17 C18 O7 -6.3(10) . . . . ?
C26 C17 C18 O7 175.7(6) . . . . ?
C16 C17 C18 C19 172.1(6) . . . . ?
C26 C17 C18 C19 -5.9(9) . . . . ?
O7 C18 C19 C20 5.5(9) . . . . ?
C17 C18 C19 C20 -172.9(6) . . . . ?
O7 C18 C19 C24 -175.2(6) . . . . ?
C17 C18 C19 C24 6.4(9) . . . . ?
C24 C19 C20 C21 -0.1(10) . . . . ?
C18 C19 C20 C21 179.2(6) . . . . ?
C19 C20 C21 C22 0.1(11) . . . . ?
C20 C21 C22 C23 -0.3(11) . . . . ?
C21 C22 C23 C24 0.5(11) . . . . ?
C20 C19 C24 C23 0.3(10) . . . . ?
C18 C19 C24 C23 -178.9(6) . . . . ?
C20 C19 C24 C25 -179.4(6) . . . . ?
C18 C19 C24 C25 1.3(10) . . . . ?
C22 C23 C24 C19 -0.5(10) . . . . ?
C22 C23 C24 C25 179.2(7) . . . . ?
C19 C24 C25 O8 171.4(7) . . . . ?
C23 C24 C25 O8 -8.4(11) . . . . ?
C19 C24 C25 C26 -9.0(10) . . . . ?
C23 C24 C25 C26 171.2(6) . . . . ?
C16 C17 C26 C27 1.1(10) . . . . ?
C18 C17 C26 C27 179.2(6) . . . . ?
C16 C17 C26 C25 179.9(6) . . . . ?
C18 C17 C26 C25 -2.0(10) . . . . ?
O8 C25 C26 C27 7.8(11) . . . . ?
C24 C25 C26 C27 -171.8(7) . . . . ?
O8 C25 C26 C17 -171.0(7) . . . . ?
C24 C25 C26 C17 9.4(10) . . . . ?
C17 C26 C27 C28 -2.0(11) . . . . ?
C25 C26 C27 C28 179.2(7) . . . . ?
O5 C15 C28 C27 179.4(7) . . . . ?
C16 C15 C28 C27 0.7(11) . . . . ?
C26 C27 C28 C15 1.1(12) . . . . ?
Ti1 O9 C29 C31 162.0(16) . . . . ?
Ti1 O9 C29 C30 34(2) . . . . ?
Ti1 O10 C32 C33 -104.8(7) . . . . ?
Ti1 O10 C32 C34 129.4(6) . . . . ?
Ti1 O11 C35 C37 -161.1(6) . . . . ?
Ti1 O11 C35 C36 72.2(9) . . . . ?
Ti1 O12 C38 C39 77.3(7) . . . . ?
Eu1 O12 C38 C39 -116.6(5) . . . . ?
Ti1 O12 C38 C40 -49.5(7) . . . . ?
Eu1 O12 C38 C40 116.5(5) . . . . ?
Ti2 O13 C41 C43 -171.7(13) . . . . ?
Ti2 O13 C41 C42 -44.7(19) . . . . ?
Ti2 O14 C44 C46 -65.0(10) . . . . ?
Ti2 O14 C44 C45 167.0(5) . . . . ?
Ti2 O15 C47 C48 112.6(8) . . . . ?
Ti2 O15 C47 C49 -121.9(8) . . . . ?
Ti4 O16 C50 C63 -21.8(10) . . . . ?
Eu2 O16 C50 C63 -178.8(6) . . . . ?
Ti4 O16 C50 C51 160.0(5) . . . . ?
Eu2 O16 C50 C51 3.0(8) . . . . ?
Ti3 O17 C51 C50 163.2(5) . . . . ?
Eu2 O17 C51 C50 -6.3(8) . . . . ?
Ti3 O17 C51 C52 -17.1(10) . . . . ?
Eu2 O17 C51 C52 173.4(5) . . . . ?
O16 C50 C51 O17 2.0(9) . . . . ?
C63 C50 C51 O17 -176.2(7) . . . . ?
O16 C50 C51 C52 -177.7(6) . . . . ?
C63 C50 C51 C52 4.1(11) . . . . ?
O17 C51 C52 C53 0.0(11) . . . . ?
C50 C51 C52 C53 179.6(6) . . . . ?
O17 C51 C52 C61 180.0(6) . . . . ?
C50 C51 C52 C61 -0.4(10) . . . . ?
Ti3 O18 C53 C52 3.4(11) . . . . ?
Ti3 O18 C53 C54 -176.6(5) . . . . ?
C51 C52 C53 O18 6.9(11) . . . . ?
C61 C52 C53 O18 -173.1(7) . . . . ?
C51 C52 C53 C54 -173.0(6) . . . . ?
C61 C52 C53 C54 7.0(10) . . . . ?
O18 C53 C54 C55 -4.0(10) . . . . ?
C52 C53 C54 C55 175.9(7) . . . . ?
O18 C53 C54 C59 175.8(7) . . . . ?
C52 C53 C54 C59 -4.3(10) . . . . ?
C59 C54 C55 C56 2.4(11) . . . . ?
C53 C54 C55 C56 -177.9(7) . . . . ?
C54 C55 C56 C57 -2.2(13) . . . . ?
C55 C56 C57 C58 0.3(14) . . . . ?
C56 C57 C58 C59 1.3(13) . . . . ?
C57 C58 C59 C54 -1.1(12) . . . . ?
C57 C58 C59 C60 179.4(8) . . . . ?
C55 C54 C59 C58 -0.7(11) . . . . ?
C53 C54 C59 C58 179.5(7) . . . . ?
C55 C54 C59 C60 178.7(7) . . . . ?
C53 C54 C59 C60 -1.0(10) . . . . ?
C58 C59 C60 O19 3.4(11) . . . . ?
C54 C59 C60 O19 -176.1(7) . . . . ?
C58 C59 C60 C61 -177.1(7) . . . . ?
C54 C59 C60 C61 3.5(10) . . . . ?
C51 C52 C61 C62 -2.2(10) . . . . ?
C53 C52 C61 C62 177.8(7) . . . . ?
C51 C52 C61 C60 175.5(6) . . . . ?
C53 C52 C61 C60 -4.5(10) . . . . ?
O19 C60 C61 C62 -3.4(11) . . . . ?
C59 C60 C61 C62 177.0(7) . . . . ?
O19 C60 C61 C52 178.8(7) . . . . ?
C59 C60 C61 C52 -0.7(10) . . . . ?
C52 C61 C62 C63 1.2(12) . . . . ?
C60 C61 C62 C63 -176.6(7) . . . . ?
O16 C50 C63 C62 176.7(7) . . . . ?
C51 C50 C63 C62 -5.2(12) . . . . ?
C61 C62 C63 C50 2.5(12) . . . . ?
Ti4 O20 C64 C77 176.7(6) . . . . ?
Ti4 O20 C64 C65 -2.4(9) . . . . ?
Ti4 O21 C65 C66 -179.9(6) . . . . ?
Eu2 O21 C65 C66 5.3(11) . . . . ?
Ti4 O21 C65 C64 -0.2(7) . . . . ?
Eu2 O21 C65 C64 -175.0(5) . . . . ?
O20 C64 C65 O21 1.5(9) . . . . ?
C77 C64 C65 O21 -177.5(6) . . . . ?
O20 C64 C65 C66 -178.7(6) . . . . ?
C77 C64 C65 C66 2.2(11) . . . . ?
O21 C65 C66 C75 177.0(6) . . . . ?
C64 C65 C66 C75 -2.7(10) . . . . ?
O21 C65 C66 C67 -2.7(11) . . . . ?
C64 C65 C66 C67 177.6(7) . . . . ?
Eu2 O22 C67 C66 -1.2(12) . . . . ?
Eu2 O22 C67 C68 -179.9(5) . . . . ?
C65 C66 C67 O22 0.7(11) . . . . ?
C75 C66 C67 O22 -178.9(7) . . . . ?
C65 C66 C67 C68 179.4(7) . . . . ?
C75 C66 C67 C68 -0.3(10) . . . . ?
O22 C67 C68 C69 -2.8(11) . . . . ?
C66 C67 C68 C69 178.5(7) . . . . ?
O22 C67 C68 C73 177.2(7) . . . . ?
C66 C67 C68 C73 -1.5(11) . . . . ?
C73 C68 C69 C70 -0.8(12) . . . . ?
C67 C68 C69 C70 179.3(7) . . . . ?
C68 C69 C70 C71 -0.6(13) . . . . ?
C69 C70 C71 C72 1.6(14) . . . . ?
C70 C71 C72 C73 -1.1(14) . . . . ?
C71 C72 C73 C68 -0.3(12) . . . . ?
C71 C72 C73 C74 178.3(8) . . . . ?
C69 C68 C73 C72 1.2(12) . . . . ?
C67 C68 C73 C72 -178.8(7) . . . . ?
C69 C68 C73 C74 -177.3(7) . . . . ?
C67 C68 C73 C74 2.7(11) . . . . ?
C72 C73 C74 O23 -0.8(12) . . . . ?
C68 C73 C74 O23 177.8(7) . . . . ?
C72 C73 C74 C75 179.4(7) . . . . ?
C68 C73 C74 C75 -2.1(11) . . . . ?
C65 C66 C75 C76 1.1(11) . . . . ?
C67 C66 C75 C76 -179.2(7) . . . . ?
C65 C66 C75 C74 -178.9(7) . . . . ?
C67 C66 C75 C74 0.8(10) . . . . ?
O23 C74 C75 C76 0.5(12) . . . . ?
C73 C74 C75 C76 -179.6(7) . . . . ?
O23 C74 C75 C66 -179.5(7) . . . . ?
C73 C74 C75 C66 0.3(10) . . . . ?
C66 C75 C76 C77 1.1(12) . . . . ?
C74 C75 C76 C77 -178.9(7) . . . . ?
O20 C64 C77 C76 -178.9(7) . . . . ?
C65 C64 C77 C76 0.1(11) . . . . ?
C75 C76 C77 C64 -1.7(12) . . . . ?
Ti3 O24 C78 C79 38.0(16) . . . . ?
Ti3 O24 C78 C80 -179.3(6) . . . . ?
Ti3 O26 C84 C85 -156.9(6) . . . . ?
Ti3 O26 C84 C86 77.3(9) . . . . ?
Ti3 O27 C87 C89 -51.9(8) . . . . ?
Eu2 O27 C87 C89 123.7(5) . . . . ?
Ti3 O27 C87 C88 74.6(7) . . . . ?
Eu2 O27 C87 C88 -109.8(6) . . . . ?
Ti4 O28 C90 C91 -142.9(9) . . . . ?
Ti4 O28 C90 C92 77.1(13) . . . . ?
Ti4 O29 C93 C95 5(2) . . . . ?
Ti4 O29 C93 C94 -133.4(13) . . . . ?
Ti4 O30 C96 C98 -85.5(15) . . . . ?
Ti4 O30 C96 C97 124.2(10) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1547951'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
#CCDC 1547951
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Weihui Fang'
_cambridge_user_crsid            wf250
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             wf048-2-Er
_cambridge_data_id               DW_B2_0248
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT201_7                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          6 Report
RESPONSE: Two isopropyl ligands are modelled as disordered with two
components. The C atoms of these ligands are refined with isotropic ADPs.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H63 Cl2 Er O15 Ti2, C3 H8 O'
_chemical_formula_sum            'C52 H71 Cl2 Er O16 Ti2'
_chemical_formula_weight         1286.04

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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.4699(5)
_cell_length_b                   13.9439(3)
_cell_length_c                   21.5190(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.3726(12)
_cell_angle_gamma                90
_cell_volume                     5720.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9655
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      66.44

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             2628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.332
_shelx_estimated_absorpt_T_min   0.431
_shelx_estimated_absorpt_T_max   0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4624
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41664
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.406
_diffrn_reflns_theta_max         66.635
_diffrn_reflns_theta_full        66.635
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10110
_reflns_number_gt                7595
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
Two isopropyl ligands are modelled as disordered with two components.
The C atoms of these ligands are refined with isotropic ADPs. The H atoms
on the neutral isopropanol molecules were placed along the O...Cl vectors
to form hydrogen bonds.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+17.3880P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10110
_refine_ls_number_parameters     682
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.097

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 0.32022(2) 0.24428(2) 0.55561(2) 0.02789(9) Uani 1 1 d . . . . .
Ti1 Ti 0.26109(5) 0.36739(6) 0.66711(4) 0.0291(2) Uani 1 1 d . . . . .
Ti2 Ti 0.25087(5) 0.05327(6) 0.43762(4) 0.0296(2) Uani 1 1 d . . . . .
Cl1 Cl 0.24671(8) 0.36444(10) 0.45455(7) 0.0441(3) Uani 1 1 d . . . . .
Cl2 Cl 0.40389(7) 0.12096(10) 0.64578(7) 0.0457(3) Uani 1 1 d . . . . .
O1 O 0.17602(18) -0.0357(2) 0.44258(17) 0.0345(8) Uani 1 1 d . . . . .
O2 O 0.23539(17) 0.1245(2) 0.51421(16) 0.0291(7) Uani 1 1 d . . . . .
O3 O 0.02543(19) -0.0694(3) 0.58400(19) 0.0411(9) Uani 1 1 d . . . . .
O4 O 0.24778(16) 0.2453(2) 0.60964(16) 0.0283(7) Uani 1 1 d . . . . .
O5 O 0.30099(18) 0.4950(2) 0.69368(17) 0.0343(8) Uani 1 1 d . . . . .
O6 O 0.33670(17) 0.3724(2) 0.62883(16) 0.0283(7) Uani 1 1 d . . . . .
O7 O 0.41982(17) 0.3250(2) 0.56978(17) 0.0339(8) Uani 1 1 d . . . . .
O8 O 0.5465(2) 0.6697(3) 0.6442(2) 0.0476(10) Uani 1 1 d . . . . .
O9 O 0.1942(2) 0.4186(3) 0.5620(2) 0.0437(10) Uani 1 1 d . . . . .
O10 O 0.1881(2) 0.3918(3) 0.68325(19) 0.0415(9) Uani 1 1 d . . . . .
O11 O 0.3161(2) 0.3050(3) 0.74475(18) 0.0425(9) Uani 1 1 d . . . . .
O12 O 0.18359(18) 0.1133(3) 0.36687(18) 0.0433(9) Uani 1 1 d D . . . .
O13 O 0.32412(17) 0.1503(2) 0.47004(16) 0.0296(7) Uani 1 1 d . . . . .
O14 O 0.27714(19) -0.0302(2) 0.39123(17) 0.0394(9) Uani 1 1 d D . . . .
O15 O 0.3178(2) -0.0312(3) 0.5306(2) 0.0383(9) Uani 1 1 d . . . . .
O16 O 0.5676(3) 0.8188(4) 0.7578(3) 0.0735(14) Uani 1 1 d . . . . .
H16 H 0.561930 0.777660 0.726526 0.110 Uiso 1 1 d R U . . .
C1 C 0.0294(3) -0.2529(4) 0.3871(3) 0.0405(12) Uani 1 1 d . . . . .
H1A H 0.020471 -0.294129 0.348793 0.049 Uiso 1 1 calc R U . . .
C2 C 0.0787(3) -0.1804(4) 0.4044(3) 0.0381(12) Uani 1 1 d . . . . .
H2A H 0.103987 -0.172470 0.378313 0.046 Uiso 1 1 calc R U . . .
C3 C 0.0912(2) -0.1191(3) 0.4599(2) 0.0289(10) Uani 1 1 d . . . . .
C4 C 0.1432(2) -0.0411(3) 0.4778(2) 0.0288(10) Uani 1 1 d . . . . .
C5 C 0.1529(2) 0.0258(3) 0.5326(2) 0.0253(10) Uani 1 1 d . . . . .
C6 C 0.1982(2) 0.1042(3) 0.5472(2) 0.0240(10) Uani 1 1 d . . . . .
C7 C 0.2057(2) 0.1698(3) 0.6011(2) 0.0261(10) Uani 1 1 d . . . . .
C8 C 0.1720(3) 0.1531(4) 0.6414(2) 0.0337(11) Uani 1 1 d . . . . .
H8A H 0.179349 0.195020 0.678942 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1271(3) 0.0749(4) 0.6269(3) 0.0337(11) Uani 1 1 d . . . . .
H9A H 0.104162 0.063811 0.654841 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1156(2) 0.0133(3) 0.5726(2) 0.0283(10) Uani 1 1 d . . . . .
C11 C 0.0628(3) -0.0632(4) 0.5552(3) 0.0314(11) Uani 1 1 d . . . . .
C12 C 0.0537(2) -0.1310(3) 0.4984(2) 0.0307(11) Uani 1 1 d . . . . .
C13 C 0.0050(3) -0.2048(4) 0.4807(3) 0.0382(12) Uani 1 1 d . . . . .
H13A H -0.020146 -0.213766 0.506845 0.046 Uiso 1 1 calc R U . . .
C14 C -0.0070(3) -0.2652(4) 0.4257(3) 0.0427(13) Uani 1 1 d . . . . .
H14A H -0.040317 -0.315567 0.414058 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5996(3) 0.3713(4) 0.5487(3) 0.0437(13) Uani 1 1 d . . . . .
H15A H 0.618470 0.322690 0.531429 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5408(3) 0.3529(4) 0.5575(3) 0.0397(12) Uani 1 1 d . . . . .
H16A H 0.518853 0.291879 0.545486 0.048 Uiso 1 1 calc R U . . .
C17 C 0.5140(2) 0.4234(4) 0.5839(2) 0.0294(10) Uani 1 1 d . . . . .
C18 C 0.4500(2) 0.4033(3) 0.5918(2) 0.0282(10) Uani 1 1 d . . . . .
C19 C 0.4271(2) 0.4739(3) 0.6263(2) 0.0256(10) Uani 1 1 d . . . . .
C20 C 0.3732(2) 0.4527(3) 0.6429(2) 0.0249(10) Uani 1 1 d . . . . .
C21 C 0.3527(3) 0.5212(3) 0.6801(2) 0.0293(10) Uani 1 1 d . . . . .
C22 C 0.3875(3) 0.6080(3) 0.7001(3) 0.0353(12) Uani 1 1 d . . . . .
H22A H 0.374893 0.653314 0.725352 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4410(3) 0.6281(4) 0.6829(3) 0.0350(11) Uani 1 1 d . . . . .
H23A H 0.464489 0.688008 0.696632 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4613(2) 0.5648(3) 0.6467(2) 0.0286(10) Uani 1 1 d . . . . .
C25 C 0.5198(3) 0.5900(4) 0.6318(2) 0.0326(11) Uani 1 1 d . . . . .
C26 C 0.5466(2) 0.5134(4) 0.6021(2) 0.0307(11) Uani 1 1 d . . . . .
C27 C 0.6052(3) 0.5311(4) 0.5920(3) 0.0386(12) Uani 1 1 d . . . . .
H27A H 0.627471 0.592040 0.603738 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6309(3) 0.4614(4) 0.5654(3) 0.0436(14) Uani 1 1 d . . . . .
H28A H 0.670466 0.474507 0.558109 0.052 Uiso 1 1 calc R U . . .
C290 C 0.1140(4) 0.1512(6) 0.3283(4) 0.060(3) Uiso 0.738(10) 1 d D . P A 1
H290 H 0.104975 0.187481 0.363464 0.071 Uiso 0.738(10) 1 calc R U P A 1
C300 C 0.1122(6) 0.2244(7) 0.2775(6) 0.104(4) Uiso 0.738(10) 1 d D . P A 1
H30A H 0.138417 0.281293 0.302786 0.156 Uiso 0.738(10) 1 calc R U P A 1
H30B H 0.063477 0.242194 0.246495 0.156 Uiso 0.738(10) 1 calc R U P A 1
H30C H 0.133646 0.198023 0.249593 0.156 Uiso 0.738(10) 1 calc R U P A 1
C310 C 0.0594(4) 0.0763(6) 0.3012(5) 0.069(3) Uiso 0.738(10) 1 d D . P A 1
H31A H 0.067042 0.035192 0.268389 0.104 Uiso 0.738(10) 1 calc R U P A 1
H31B H 0.013106 0.106524 0.276970 0.104 Uiso 0.738(10) 1 calc R U P A 1
H31C H 0.061754 0.037482 0.340169 0.104 Uiso 0.738(10) 1 calc R U P A 1
C291 C 0.1385(9) 0.1911(12) 0.3289(8) 0.078(9) Uiso 0.262(10) 1 d D . P A 2
H291 H 0.169796 0.246737 0.333768 0.093 Uiso 0.262(10) 1 calc R U P A 2
C301 C 0.1009(12) 0.167(2) 0.2526(6) 0.078(9) Uiso 0.262(10) 1 d D . P A 2
H30D H 0.135191 0.152668 0.235799 0.117 Uiso 0.262(10) 1 calc R U P A 2
H30E H 0.072366 0.222447 0.226672 0.117 Uiso 0.262(10) 1 calc R U P A 2
H30F H 0.070472 0.111741 0.245343 0.117 Uiso 0.262(10) 1 calc R U P A 2
C311 C 0.0933(11) 0.2212(18) 0.3615(12) 0.083(10) Uiso 0.262(10) 1 d D . P A 2
H31D H 0.069728 0.164873 0.368112 0.124 Uiso 0.262(10) 1 calc R U P A 2
H31E H 0.058125 0.267226 0.330754 0.124 Uiso 0.262(10) 1 calc R U P A 2
H31F H 0.122458 0.251278 0.406902 0.124 Uiso 0.262(10) 1 calc R U P A 2
C320 C 0.2542(4) -0.0618(6) 0.3203(4) 0.046(2) Uiso 0.706(15) 1 d D . P B 1
H320 H 0.240650 -0.003682 0.289625 0.056 Uiso 0.706(15) 1 calc R U P B 1
C330 C 0.3133(5) -0.1094(9) 0.3146(6) 0.085(4) Uiso 0.706(15) 1 d D . P B 1
H33A H 0.356296 -0.072018 0.340403 0.127 Uiso 0.706(15) 1 calc R U P B 1
H33B H 0.302693 -0.113410 0.265259 0.127 Uiso 0.706(15) 1 calc R U P B 1
H33C H 0.319885 -0.174100 0.334401 0.127 Uiso 0.706(15) 1 calc R U P B 1
C340 C 0.1898(4) -0.1237(7) 0.2978(5) 0.070(3) Uiso 0.706(15) 1 d D . P B 1
H34A H 0.201493 -0.180705 0.327708 0.105 Uiso 0.706(15) 1 calc R U P B 1
H34B H 0.173142 -0.143349 0.249023 0.105 Uiso 0.706(15) 1 calc R U P B 1
H34C H 0.152933 -0.087233 0.302106 0.105 Uiso 0.706(15) 1 calc R U P B 1
C321 C 0.2642(8) -0.1047(12) 0.3418(7) 0.063(7) Uiso 0.294(15) 1 d D . P B 2
H321 H 0.246237 -0.158940 0.359522 0.076 Uiso 0.294(15) 1 calc R U P B 2
C331 C 0.3288(9) -0.1430(16) 0.3426(12) 0.065(7) Uiso 0.294(15) 1 d D . P B 2
H33D H 0.355678 -0.090257 0.336551 0.097 Uiso 0.294(15) 1 calc R U P B 2
H33E H 0.316222 -0.189173 0.304296 0.097 Uiso 0.294(15) 1 calc R U P B 2
H33F H 0.357279 -0.175096 0.387350 0.097 Uiso 0.294(15) 1 calc R U P B 2
C341 C 0.2047(11) -0.0812(19) 0.2724(7) 0.092(10) Uiso 0.294(15) 1 d D . P B 2
H34D H 0.215950 -0.023333 0.253746 0.138 Uiso 0.294(15) 1 calc R U P B 2
H34E H 0.162297 -0.069959 0.277695 0.138 Uiso 0.294(15) 1 calc R U P B 2
H34F H 0.196648 -0.134789 0.240164 0.138 Uiso 0.294(15) 1 calc R U P B 2
C35 C 0.3512(3) -0.1236(4) 0.5354(3) 0.0536(16) Uani 1 1 d . . . . .
H35A H 0.360839 -0.129279 0.494291 0.064 Uiso 1 1 calc R U . . .
C36 C 0.2989(4) -0.2000(4) 0.5283(4) 0.0620(18) Uani 1 1 d . . . . .
H36A H 0.256997 -0.193161 0.483062 0.093 Uiso 1 1 calc R U . . .
H36B H 0.285827 -0.193277 0.566131 0.093 Uiso 1 1 calc R U . . .
H36C H 0.319758 -0.263368 0.531060 0.093 Uiso 1 1 calc R U . . .
C37 C 0.4194(4) -0.1299(5) 0.5997(4) 0.0663(19) Uani 1 1 d . . . . .
H37A H 0.449670 -0.076814 0.600479 0.099 Uiso 1 1 calc R U . . .
H37B H 0.442131 -0.191020 0.600111 0.099 Uiso 1 1 calc R U . . .
H37C H 0.411465 -0.126026 0.640986 0.099 Uiso 1 1 calc R U . . .
C38 C 0.3688(3) 0.1773(4) 0.4396(3) 0.0394(13) Uani 1 1 d . . . . .
H38A H 0.390301 0.240661 0.460080 0.047 Uiso 1 1 calc R U . . .
C39 C 0.3264(3) 0.1907(5) 0.3611(3) 0.0556(17) Uani 1 1 d . . . . .
H39A H 0.289558 0.238473 0.351331 0.083 Uiso 1 1 calc R U . . .
H39B H 0.304919 0.129531 0.339347 0.083 Uiso 1 1 calc R U . . .
H39C H 0.357303 0.212781 0.341779 0.083 Uiso 1 1 calc R U . . .
C40 C 0.4273(3) 0.1061(5) 0.4606(4) 0.066(2) Uani 1 1 d . . . . .
H40A H 0.453739 0.103737 0.511726 0.099 Uiso 1 1 calc R U . . .
H40B H 0.458542 0.125396 0.441021 0.099 Uiso 1 1 calc R U . . .
H40C H 0.407738 0.042562 0.442685 0.099 Uiso 1 1 calc R U . . .
C41 C 0.1452(3) 0.4974(4) 0.5376(3) 0.0457(14) Uani 1 1 d . . . . .
H41A H 0.134132 0.516141 0.576298 0.055 Uiso 1 1 calc R U . . .
C42 C 0.0782(4) 0.4653(6) 0.4763(4) 0.074(2) Uani 1 1 d . . . . .
H42A H 0.058307 0.411280 0.490408 0.111 Uiso 1 1 calc R U . . .
H42B H 0.087969 0.445187 0.438006 0.111 Uiso 1 1 calc R U . . .
H42C H 0.044576 0.518477 0.460492 0.111 Uiso 1 1 calc R U . . .
C43 C 0.1788(4) 0.5818(5) 0.5216(3) 0.0603(17) Uani 1 1 d . . . . .
H43A H 0.222757 0.597840 0.562994 0.091 Uiso 1 1 calc R U . . .
H43B H 0.146956 0.636935 0.508769 0.091 Uiso 1 1 calc R U . . .
H43C H 0.188621 0.565878 0.482628 0.091 Uiso 1 1 calc R U . . .
C44 C 0.1754(4) 0.4379(6) 0.7350(4) 0.075(2) Uani 1 1 d . . . . .
H44A H 0.194880 0.503608 0.736885 0.090 Uiso 1 1 calc R U . . .
C45 C 0.2135(4) 0.4060(7) 0.8042(4) 0.086(3) Uani 1 1 d . . . . .
H45A H 0.263598 0.404683 0.817042 0.130 Uiso 1 1 calc R U . . .
H45B H 0.197965 0.341292 0.808424 0.130 Uiso 1 1 calc R U . . .
H45C H 0.205568 0.449590 0.835592 0.130 Uiso 1 1 calc R U . . .
C46 C 0.0988(3) 0.4566(5) 0.7073(3) 0.064(2) Uani 1 1 d . . . . .
H46A H 0.079312 0.478810 0.658775 0.097 Uiso 1 1 calc R U . . .
H46B H 0.091690 0.505896 0.735883 0.097 Uiso 1 1 calc R U . . .
H46C H 0.075152 0.397339 0.709117 0.097 Uiso 1 1 calc R U . . .
C47 C 0.3563(3) 0.2238(4) 0.7802(3) 0.0517(15) Uani 1 1 d . . . . .
H47A H 0.341607 0.168650 0.746709 0.062 Uiso 1 1 calc R U . . .
C48 C 0.4323(4) 0.2427(6) 0.8040(4) 0.075(2) Uani 1 1 d . . . . .
H48A H 0.439786 0.258495 0.763557 0.112 Uiso 1 1 calc R U . . .
H48B H 0.459585 0.185458 0.827258 0.112 Uiso 1 1 calc R U . . .
H48C H 0.447605 0.296609 0.836949 0.112 Uiso 1 1 calc R U . . .
C49 C 0.3399(5) 0.1990(6) 0.8401(4) 0.083(2) Uani 1 1 d . . . . .
H49A H 0.289801 0.184644 0.821281 0.124 Uiso 1 1 calc R U . . .
H49B H 0.351984 0.253482 0.872292 0.124 Uiso 1 1 calc R U . . .
H49C H 0.367397 0.142805 0.865185 0.124 Uiso 1 1 calc R U . . .
C50 C 0.6058(4) 0.9047(5) 0.7632(4) 0.068(2) Uani 1 1 d . . . . .
H50A H 0.601108 0.920907 0.715933 0.081 Uiso 1 1 calc R U . . .
C51 C 0.6818(4) 0.8921(7) 0.8130(5) 0.097(3) Uani 1 1 d . . . . .
H51A H 0.701526 0.841299 0.795838 0.145 Uiso 1 1 calc R U . . .
H51B H 0.686931 0.874463 0.859154 0.145 Uiso 1 1 calc R U . . .
H51C H 0.706778 0.952317 0.816525 0.145 Uiso 1 1 calc R U . . .
C52 C 0.5748(4) 0.9815(7) 0.7856(5) 0.101(3) Uani 1 1 d . . . . .
H52A H 0.524518 0.985877 0.753338 0.151 Uiso 1 1 calc R U . . .
H52B H 0.597537 1.042448 0.785633 0.151 Uiso 1 1 calc R U . . .
H52C H 0.581305 0.967966 0.832909 0.151 Uiso 1 1 calc R U . . .
H1 H 0.204(5) 0.408(7) 0.533(5) 0.12(4) Uiso 1 1 d . . . . .
H2 H 0.341(2) -0.002(3) 0.557(2) 0.013(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Er1 O13 2.293(3) . ?
Er1 O6 2.299(3) . ?
Er1 O7 2.309(3) . ?
Er1 O2 2.326(3) . ?
Er1 O4 2.331(3) . ?
Er1 Cl2 2.5969(13) . ?
Er1 Cl1 2.6214(13) . ?
Er1 Ti2 3.5044(9) . ?
Er1 Ti1 3.6215(8) . ?
Ti1 O11 1.769(4) . ?
Ti1 O10 1.787(3) . ?
Ti1 O5 1.944(3) . ?
Ti1 O4 2.045(3) . ?
Ti1 O6 2.133(3) . ?
Ti1 O9 2.169(4) . ?
Ti2 O12 1.756(4) . ?
Ti2 O14 1.785(3) . ?
Ti2 O13 1.944(3) . ?
Ti2 O1 2.072(3) . ?
Ti2 O2 2.077(3) . ?
Ti2 O15 2.193(4) . ?
O1 C4 1.252(5) . ?
O2 C6 1.321(5) . ?
O3 C11 1.222(5) . ?
O4 C7 1.344(5) . ?
O5 C21 1.322(6) . ?
O6 C20 1.320(5) . ?
O7 C18 1.246(6) . ?
O8 C25 1.224(6) . ?
O9 C41 1.441(7) . ?
O9 H1 0.77(9) . ?
O10 C44 1.416(7) . ?
O11 C47 1.414(7) . ?
O12 C291 1.432(10) . ?
O12 C290 1.435(7) . ?
O13 C38 1.438(5) . ?
O14 C321 1.419(9) . ?
O14 C320 1.440(7) . ?
O15 C35 1.455(7) . ?
O15 H2 0.69(5) . ?
O16 C50 1.427(8) . ?
O16 H16 0.8497 . ?
C1 C2 1.385(7) . ?
C1 C14 1.387(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.391(7) . ?
C2 H2A 0.9500 . ?
C3 C12 1.405(6) . ?
C3 C4 1.476(6) . ?
C4 C5 1.442(6) . ?
C5 C6 1.400(6) . ?
C5 C10 1.429(6) . ?
C6 C7 1.426(6) . ?
C7 C8 1.381(6) . ?
C8 C9 1.392(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.378(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.475(6) . ?
C11 C12 1.485(7) . ?
C12 C13 1.390(7) . ?
C13 C14 1.378(7) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(7) . ?
C15 C28 1.391(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(7) . ?
C16 H16A 0.9500 . ?
C17 C26 1.403(7) . ?
C17 C18 1.487(6) . ?
C18 C19 1.449(6) . ?
C19 C20 1.391(6) . ?
C19 C24 1.429(6) . ?
C20 C21 1.439(6) . ?
C21 C22 1.382(7) . ?
C22 C23 1.389(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.374(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.475(7) . ?
C25 C26 1.490(7) . ?
C26 C27 1.393(7) . ?
C27 C28 1.367(8) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C290 C310 1.476(8) . ?
C290 C300 1.484(8) . ?
C290 H290 1.0000 . ?
C300 H30A 0.9800 . ?
C300 H30B 0.9800 . ?
C300 H30C 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C291 C311 1.494(10) . ?
C291 C301 1.496(10) . ?
C291 H291 1.0000 . ?
C301 H30D 0.9800 . ?
C301 H30E 0.9800 . ?
C301 H30F 0.9800 . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C320 C330 1.487(8) . ?
C320 C340 1.508(8) . ?
C320 H320 1.0000 . ?
C330 H33A 0.9800 . ?
C330 H33B 0.9800 . ?
C330 H33C 0.9800 . ?
C340 H34A 0.9800 . ?
C340 H34B 0.9800 . ?
C340 H34C 0.9800 . ?
C321 C331 1.480(9) . ?
C321 C341 1.488(10) . ?
C321 H321 1.0000 . ?
C331 H33D 0.9800 . ?
C331 H33E 0.9800 . ?
C331 H33F 0.9800 . ?
C341 H34D 0.9800 . ?
C341 H34E 0.9800 . ?
C341 H34F 0.9800 . ?
C35 C37 1.485(9) . ?
C35 C36 1.504(9) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.498(8) . ?
C38 C39 1.519(8) . ?
C38 H38A 1.0000 . ?
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 C43 1.501(8) . ?
C41 C42 1.506(9) . ?
C41 H41A 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.402(9) . ?
C44 C46 1.492(9) . ?
C44 H44A 1.0000 . ?
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 1.494(9) . ?
C47 C49 1.524(8) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.457(10) . ?
C50 C51 1.494(10) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

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
O13 Er1 O6 160.66(11) . . ?
O13 Er1 O7 90.63(11) . . ?
O6 Er1 O7 71.92(11) . . ?
O13 Er1 O2 65.99(10) . . ?
O6 Er1 O2 131.86(10) . . ?
O7 Er1 O2 156.21(11) . . ?
O13 Er1 O4 133.10(11) . . ?
O6 Er1 O4 65.24(10) . . ?
O7 Er1 O4 136.13(11) . . ?
O2 Er1 O4 67.11(10) . . ?
O13 Er1 Cl2 87.33(9) . . ?
O6 Er1 Cl2 99.60(9) . . ?
O7 Er1 Cl2 86.76(9) . . ?
O2 Er1 Cl2 87.79(9) . . ?
O4 Er1 Cl2 91.29(9) . . ?
O13 Er1 Cl1 85.95(9) . . ?
O6 Er1 Cl1 85.20(9) . . ?
O7 Er1 Cl1 88.04(9) . . ?
O2 Er1 Cl1 94.28(9) . . ?
O4 Er1 Cl1 97.16(8) . . ?
Cl2 Er1 Cl1 171.45(4) . . ?
O13 Er1 Ti2 31.12(8) . . ?
O6 Er1 Ti2 165.30(8) . . ?
O7 Er1 Ti2 121.67(8) . . ?
O2 Er1 Ti2 34.87(7) . . ?
O4 Er1 Ti2 101.97(8) . . ?
Cl2 Er1 Ti2 87.45(3) . . ?
Cl1 Er1 Ti2 89.51(3) . . ?
O13 Er1 Ti1 163.01(8) . . ?
O6 Er1 Ti1 33.70(7) . . ?
O7 Er1 Ti1 105.48(8) . . ?
O2 Er1 Ti1 98.23(7) . . ?
O4 Er1 Ti1 31.70(8) . . ?
Cl2 Er1 Ti1 98.72(3) . . ?
Cl1 Er1 Ti1 89.20(3) . . ?
Ti2 Er1 Ti1 132.74(2) . . ?
O11 Ti1 O10 100.08(17) . . ?
O11 Ti1 O5 99.19(16) . . ?
O10 Ti1 O5 94.33(15) . . ?
O11 Ti1 O4 90.50(15) . . ?
O10 Ti1 O4 112.64(15) . . ?
O5 Ti1 O4 149.32(13) . . ?
O11 Ti1 O6 94.82(15) . . ?
O10 Ti1 O6 163.78(16) . . ?
O5 Ti1 O6 76.89(12) . . ?
O4 Ti1 O6 73.32(12) . . ?
O11 Ti1 O9 169.02(16) . . ?
O10 Ti1 O9 85.42(16) . . ?
O5 Ti1 O9 89.78(16) . . ?
O4 Ti1 O9 78.59(14) . . ?
O6 Ti1 O9 80.99(14) . . ?
O11 Ti1 Er1 96.15(12) . . ?
O10 Ti1 Er1 145.59(12) . . ?
O5 Ti1 Er1 112.81(9) . . ?
O4 Ti1 Er1 36.78(8) . . ?
O6 Ti1 Er1 36.73(8) . . ?
O9 Ti1 Er1 74.40(10) . . ?
O12 Ti2 O14 99.87(17) . . ?
O12 Ti2 O13 100.75(16) . . ?
O14 Ti2 O13 104.05(14) . . ?
O12 Ti2 O1 88.96(16) . . ?
O14 Ti2 O1 95.19(14) . . ?
O13 Ti2 O1 156.47(13) . . ?
O12 Ti2 O2 95.29(15) . . ?
O14 Ti2 O2 164.18(16) . . ?
O13 Ti2 O2 77.35(12) . . ?
O1 Ti2 O2 80.47(12) . . ?
O12 Ti2 O15 168.42(16) . . ?
O14 Ti2 O15 85.25(16) . . ?
O13 Ti2 O15 87.93(15) . . ?
O1 Ti2 O15 80.20(15) . . ?
O2 Ti2 O15 79.03(14) . . ?
O12 Ti2 Er1 99.90(13) . . ?
O14 Ti2 Er1 139.68(12) . . ?
O13 Ti2 Er1 37.56(9) . . ?
O1 Ti2 Er1 119.94(9) . . ?
O2 Ti2 Er1 39.80(9) . . ?
O15 Ti2 Er1 82.26(11) . . ?
C4 O1 Ti2 137.2(3) . . ?
C6 O2 Ti2 133.0(3) . . ?
C6 O2 Er1 120.5(3) . . ?
Ti2 O2 Er1 105.34(12) . . ?
C7 O4 Ti1 129.3(3) . . ?
C7 O4 Er1 119.2(3) . . ?
Ti1 O4 Er1 111.53(13) . . ?
C21 O5 Ti1 119.3(3) . . ?
C20 O6 Ti1 114.6(3) . . ?
C20 O6 Er1 134.8(3) . . ?
Ti1 O6 Er1 109.56(13) . . ?
C18 O7 Er1 139.9(3) . . ?
C41 O9 Ti1 130.8(3) . . ?
C41 O9 H1 107(7) . . ?
Ti1 O9 H1 119(7) . . ?
C44 O10 Ti1 137.9(4) . . ?
C47 O11 Ti1 151.6(3) . . ?
C291 O12 Ti2 157.8(8) . . ?
C290 O12 Ti2 154.1(4) . . ?
C38 O13 Ti2 128.2(3) . . ?
C38 O13 Er1 119.6(3) . . ?
Ti2 O13 Er1 111.32(13) . . ?
C321 O14 Ti2 153.2(7) . . ?
C320 O14 Ti2 138.6(4) . . ?
C35 O15 Ti2 129.4(4) . . ?
C35 O15 H2 108(4) . . ?
Ti2 O15 H2 112(4) . . ?
C50 O16 H16 119.8 . . ?
C2 C1 C14 120.1(5) . . ?
C2 C1 H1A 120.0 . . ?
C14 C1 H1A 120.0 . . ?
C1 C2 C3 120.1(5) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 C12 119.8(4) . . ?
C2 C3 C4 120.0(4) . . ?
C12 C3 C4 120.2(4) . . ?
O1 C4 C5 123.1(4) . . ?
O1 C4 C3 117.1(4) . . ?
C5 C4 C3 119.8(4) . . ?
C6 C5 C10 118.9(4) . . ?
C6 C5 C4 120.9(4) . . ?
C10 C5 C4 120.2(4) . . ?
O2 C6 C5 125.1(4) . . ?
O2 C6 C7 115.4(4) . . ?
C5 C6 C7 119.4(4) . . ?
O4 C7 C8 124.0(4) . . ?
O4 C7 C6 115.6(4) . . ?
C8 C7 C6 120.4(4) . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C5 120.2(4) . . ?
C9 C10 C11 118.9(4) . . ?
C5 C10 C11 120.9(4) . . ?
O3 C11 C10 122.0(4) . . ?
O3 C11 C12 120.3(4) . . ?
C10 C11 C12 117.7(4) . . ?
C13 C12 C3 119.3(4) . . ?
C13 C12 C11 119.6(4) . . ?
C3 C12 C11 121.0(4) . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C1 120.3(5) . . ?
C13 C14 H14A 119.9 . . ?
C1 C14 H14A 119.9 . . ?
C16 C15 C28 119.7(5) . . ?
C16 C15 H15A 120.1 . . ?
C28 C15 H15A 120.1 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C26 120.0(4) . . ?
C16 C17 C18 119.6(4) . . ?
C26 C17 C18 120.4(4) . . ?
O7 C18 C19 123.4(4) . . ?
O7 C18 C17 117.9(4) . . ?
C19 C18 C17 118.7(4) . . ?
C20 C19 C24 118.7(4) . . ?
C20 C19 C18 120.4(4) . . ?
C24 C19 C18 120.8(4) . . ?
O6 C20 C19 126.7(4) . . ?
O6 C20 C21 113.0(4) . . ?
C19 C20 C21 120.3(4) . . ?
O5 C21 C22 124.1(4) . . ?
O5 C21 C20 116.2(4) . . ?
C22 C21 C20 119.6(4) . . ?
C21 C22 C23 119.3(5) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C24 C23 C22 122.5(5) . . ?
C24 C23 H23A 118.7 . . ?
C22 C23 H23A 118.7 . . ?
C23 C24 C19 119.5(4) . . ?
C23 C24 C25 119.6(4) . . ?
C19 C24 C25 120.9(4) . . ?
O8 C25 C24 122.0(5) . . ?
O8 C25 C26 120.6(4) . . ?
C24 C25 C26 117.3(4) . . ?
C27 C26 C17 119.1(5) . . ?
C27 C26 C25 119.6(5) . . ?
C17 C26 C25 121.3(4) . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C15 120.7(5) . . ?
C27 C28 H28A 119.7 . . ?
C15 C28 H28A 119.7 . . ?
O12 C290 C310 113.2(6) . . ?
O12 C290 C300 110.3(6) . . ?
C310 C290 C300 116.6(7) . . ?
O12 C290 H290 105.2 . . ?
C310 C290 H290 105.2 . . ?
C300 C290 H290 105.2 . . ?
C290 C300 H30A 109.5 . . ?
C290 C300 H30B 109.5 . . ?
H30A C300 H30B 109.5 . . ?
C290 C300 H30C 109.5 . . ?
H30A C300 H30C 109.5 . . ?
H30B C300 H30C 109.5 . . ?
C290 C310 H31A 109.5 . . ?
C290 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C290 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
O12 C291 C311 111.1(10) . . ?
O12 C291 C301 109.9(10) . . ?
C311 C291 C301 115.9(11) . . ?
O12 C291 H291 106.4 . . ?
C311 C291 H291 106.4 . . ?
C301 C291 H291 106.4 . . ?
C291 C301 H30D 109.5 . . ?
C291 C301 H30E 109.5 . . ?
H30D C301 H30E 109.5 . . ?
C291 C301 H30F 109.5 . . ?
H30D C301 H30F 109.5 . . ?
H30E C301 H30F 109.5 . . ?
C291 C311 H31D 109.5 . . ?
C291 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
C291 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
O14 C320 C330 109.6(6) . . ?
O14 C320 C340 109.4(6) . . ?
C330 C320 C340 114.1(7) . . ?
O14 C320 H320 107.9 . . ?
C330 C320 H320 107.9 . . ?
C340 C320 H320 107.9 . . ?
C320 C330 H33A 109.5 . . ?
C320 C330 H33B 109.5 . . ?
H33A C330 H33B 109.5 . . ?
C320 C330 H33C 109.5 . . ?
H33A C330 H33C 109.5 . . ?
H33B C330 H33C 109.5 . . ?
C320 C340 H34A 109.5 . . ?
C320 C340 H34B 109.5 . . ?
H34A C340 H34B 109.5 . . ?
C320 C340 H34C 109.5 . . ?
H34A C340 H34C 109.5 . . ?
H34B C340 H34C 109.5 . . ?
O14 C321 C331 113.3(10) . . ?
O14 C321 C341 111.9(10) . . ?
C331 C321 C341 117.3(10) . . ?
O14 C321 H321 104.2 . . ?
C331 C321 H321 104.2 . . ?
C341 C321 H321 104.2 . . ?
C321 C331 H33D 109.5 . . ?
C321 C331 H33E 109.5 . . ?
H33D C331 H33E 109.5 . . ?
C321 C331 H33F 109.5 . . ?
H33D C331 H33F 109.5 . . ?
H33E C331 H33F 109.5 . . ?
C321 C341 H34D 109.5 . . ?
C321 C341 H34E 109.5 . . ?
H34D C341 H34E 109.5 . . ?
C321 C341 H34F 109.5 . . ?
H34D C341 H34F 109.5 . . ?
H34E C341 H34F 109.5 . . ?
O15 C35 C37 111.2(5) . . ?
O15 C35 C36 107.4(5) . . ?
C37 C35 C36 115.0(6) . . ?
O15 C35 H35A 107.6 . . ?
C37 C35 H35A 107.6 . . ?
C36 C35 H35A 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O13 C38 C40 109.3(4) . . ?
O13 C38 C39 110.8(4) . . ?
C40 C38 C39 114.0(5) . . ?
O13 C38 H38A 107.5 . . ?
C40 C38 H38A 107.5 . . ?
C39 C38 H38A 107.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O9 C41 C43 109.5(5) . . ?
O9 C41 C42 109.6(5) . . ?
C43 C41 C42 113.5(5) . . ?
O9 C41 H41A 108.0 . . ?
C43 C41 H41A 108.0 . . ?
C42 C41 H41A 108.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 O10 117.5(6) . . ?
C45 C44 C46 118.5(6) . . ?
O10 C44 C46 109.9(6) . . ?
C45 C44 H44A 102.7 . . ?
O10 C44 H44A 102.7 . . ?
C46 C44 H44A 102.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O11 C47 C48 110.0(5) . . ?
O11 C47 C49 108.5(5) . . ?
C48 C47 C49 113.0(6) . . ?
O11 C47 H47A 108.4 . . ?
C48 C47 H47A 108.4 . . ?
C49 C47 H47A 108.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O16 C50 C52 108.1(6) . . ?
O16 C50 C51 110.9(7) . . ?
C52 C50 C51 111.4(7) . . ?
O16 C50 H50A 108.8 . . ?
C52 C50 H50A 108.8 . . ?
C51 C50 H50A 108.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Ti1 O10 C44 56.6(7) . . . . ?
O5 Ti1 O10 C44 -43.5(7) . . . . ?
O4 Ti1 O10 C44 151.4(6) . . . . ?
O6 Ti1 O10 C44 -99.9(8) . . . . ?
O9 Ti1 O10 C44 -132.9(6) . . . . ?
Er1 Ti1 O10 C44 173.5(6) . . . . ?
O10 Ti1 O11 C47 124.4(8) . . . . ?
O5 Ti1 O11 C47 -139.4(8) . . . . ?
O4 Ti1 O11 C47 11.3(8) . . . . ?
O6 Ti1 O11 C47 -62.0(8) . . . . ?
O9 Ti1 O11 C47 5.0(14) . . . . ?
Er1 Ti1 O11 C47 -25.1(8) . . . . ?
O14 Ti2 O12 C291 -149(2) . . . . ?
O13 Ti2 O12 C291 -43(2) . . . . ?
O1 Ti2 O12 C291 115(2) . . . . ?
O2 Ti2 O12 C291 35(2) . . . . ?
O15 Ti2 O12 C291 95(2) . . . . ?
Er1 Ti2 O12 C291 -5(2) . . . . ?
O14 Ti2 O12 C290 129.8(10) . . . . ?
O13 Ti2 O12 C290 -123.8(10) . . . . ?
O1 Ti2 O12 C290 34.7(10) . . . . ?
O2 Ti2 O12 C290 -45.7(10) . . . . ?
O15 Ti2 O12 C290 14.3(15) . . . . ?
Er1 Ti2 O12 C290 -85.6(10) . . . . ?
O12 Ti2 O14 C321 -55.3(19) . . . . ?
O13 Ti2 O14 C321 -159.1(19) . . . . ?
O1 Ti2 O14 C321 34.6(19) . . . . ?
O2 Ti2 O14 C321 107.7(19) . . . . ?
O15 Ti2 O14 C321 114.2(19) . . . . ?
Er1 Ti2 O14 C321 -173.6(18) . . . . ?
O12 Ti2 O14 C320 -7.9(6) . . . . ?
O13 Ti2 O14 C320 -111.7(6) . . . . ?
O1 Ti2 O14 C320 82.0(6) . . . . ?
O2 Ti2 O14 C320 155.2(6) . . . . ?
O15 Ti2 O14 C320 161.6(6) . . . . ?
Er1 Ti2 O14 C320 -126.2(5) . . . . ?
C14 C1 C2 C3 -0.8(8) . . . . ?
C1 C2 C3 C12 0.0(8) . . . . ?
C1 C2 C3 C4 -179.3(5) . . . . ?
Ti2 O1 C4 C5 -0.4(8) . . . . ?
Ti2 O1 C4 C3 178.1(3) . . . . ?
C2 C3 C4 O1 -2.4(7) . . . . ?
C12 C3 C4 O1 178.4(4) . . . . ?
C2 C3 C4 C5 176.2(5) . . . . ?
C12 C3 C4 C5 -3.1(7) . . . . ?
O1 C4 C5 C6 3.0(7) . . . . ?
C3 C4 C5 C6 -175.5(4) . . . . ?
O1 C4 C5 C10 -177.6(5) . . . . ?
C3 C4 C5 C10 3.9(7) . . . . ?
Ti2 O2 C6 C5 -5.3(7) . . . . ?
Er1 O2 C6 C5 -171.0(3) . . . . ?
Ti2 O2 C6 C7 175.5(3) . . . . ?
Er1 O2 C6 C7 9.8(5) . . . . ?
C10 C5 C6 O2 -179.6(4) . . . . ?
C4 C5 C6 O2 -0.1(7) . . . . ?
C10 C5 C6 C7 -0.4(7) . . . . ?
C4 C5 C6 C7 179.1(4) . . . . ?
Ti1 O4 C7 C8 -12.7(7) . . . . ?
Er1 O4 C7 C8 166.0(4) . . . . ?
Ti1 O4 C7 C6 168.4(3) . . . . ?
Er1 O4 C7 C6 -13.0(5) . . . . ?
O2 C6 C7 O4 2.2(6) . . . . ?
C5 C6 C7 O4 -177.1(4) . . . . ?
O2 C6 C7 C8 -176.8(4) . . . . ?
C5 C6 C7 C8 3.9(7) . . . . ?
O4 C7 C8 C9 177.4(5) . . . . ?
C6 C7 C8 C9 -3.7(8) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C8 C9 C10 C5 3.6(8) . . . . ?
C8 C9 C10 C11 -174.4(5) . . . . ?
C6 C5 C10 C9 -3.3(7) . . . . ?
C4 C5 C10 C9 177.2(5) . . . . ?
C6 C5 C10 C11 174.7(4) . . . . ?
C4 C5 C10 C11 -4.8(7) . . . . ?
C9 C10 C11 O3 5.5(8) . . . . ?
C5 C10 C11 O3 -172.6(5) . . . . ?
C9 C10 C11 C12 -177.5(5) . . . . ?
C5 C10 C11 C12 4.5(7) . . . . ?
C2 C3 C12 C13 0.7(7) . . . . ?
C4 C3 C12 C13 180.0(5) . . . . ?
C2 C3 C12 C11 -176.3(5) . . . . ?
C4 C3 C12 C11 3.0(7) . . . . ?
O3 C11 C12 C13 -3.5(8) . . . . ?
C10 C11 C12 C13 179.3(5) . . . . ?
O3 C11 C12 C3 173.5(5) . . . . ?
C10 C11 C12 C3 -3.6(7) . . . . ?
C3 C12 C13 C14 -0.7(8) . . . . ?
C11 C12 C13 C14 176.4(5) . . . . ?
C12 C13 C14 C1 -0.1(9) . . . . ?
C2 C1 C14 C13 0.8(9) . . . . ?
C28 C15 C16 C17 -1.1(8) . . . . ?
C15 C16 C17 C26 -0.3(8) . . . . ?
C15 C16 C17 C18 178.8(5) . . . . ?
Er1 O7 C18 C19 6.7(8) . . . . ?
Er1 O7 C18 C17 -175.3(3) . . . . ?
C16 C17 C18 O7 -4.6(7) . . . . ?
C26 C17 C18 O7 174.4(4) . . . . ?
C16 C17 C18 C19 173.5(4) . . . . ?
C26 C17 C18 C19 -7.5(7) . . . . ?
O7 C18 C19 C20 6.5(7) . . . . ?
C17 C18 C19 C20 -171.5(4) . . . . ?
O7 C18 C19 C24 -176.3(4) . . . . ?
C17 C18 C19 C24 5.8(6) . . . . ?
Ti1 O6 C20 C19 177.8(4) . . . . ?
Er1 O6 C20 C19 -15.5(7) . . . . ?
Ti1 O6 C20 C21 -1.4(5) . . . . ?
Er1 O6 C20 C21 165.3(3) . . . . ?
C24 C19 C20 O6 -179.3(4) . . . . ?
C18 C19 C20 O6 -2.0(7) . . . . ?
C24 C19 C20 C21 -0.1(7) . . . . ?
C18 C19 C20 C21 177.2(4) . . . . ?
Ti1 O5 C21 C22 -176.2(4) . . . . ?
Ti1 O5 C21 C20 2.8(5) . . . . ?
O6 C20 C21 O5 -0.7(6) . . . . ?
C19 C20 C21 O5 180.0(4) . . . . ?
O6 C20 C21 C22 178.4(4) . . . . ?
C19 C20 C21 C22 -0.9(7) . . . . ?
O5 C21 C22 C23 -179.9(5) . . . . ?
C20 C21 C22 C23 1.1(7) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C22 C23 C24 C19 -0.8(8) . . . . ?
C22 C23 C24 C25 -178.4(5) . . . . ?
C20 C19 C24 C23 0.9(7) . . . . ?
C18 C19 C24 C23 -176.4(4) . . . . ?
C20 C19 C24 C25 178.6(4) . . . . ?
C18 C19 C24 C25 1.3(7) . . . . ?
C23 C24 C25 O8 -7.7(7) . . . . ?
C19 C24 C25 O8 174.7(5) . . . . ?
C23 C24 C25 C26 171.1(4) . . . . ?
C19 C24 C25 C26 -6.6(7) . . . . ?
C16 C17 C26 C27 1.1(7) . . . . ?
C18 C17 C26 C27 -177.9(4) . . . . ?
C16 C17 C26 C25 -178.8(5) . . . . ?
C18 C17 C26 C25 2.1(7) . . . . ?
O8 C25 C26 C27 3.7(7) . . . . ?
C24 C25 C26 C27 -175.1(4) . . . . ?
O8 C25 C26 C17 -176.4(5) . . . . ?
C24 C25 C26 C17 4.8(7) . . . . ?
C17 C26 C27 C28 -0.5(7) . . . . ?
C25 C26 C27 C28 179.4(5) . . . . ?
C26 C27 C28 C15 -0.9(8) . . . . ?
C16 C15 C28 C27 1.7(9) . . . . ?
Ti2 O12 C290 C310 -66.2(13) . . . . ?
Ti2 O12 C290 C300 161.0(8) . . . . ?
Ti2 O12 C291 C311 -64(3) . . . . ?
Ti2 O12 C291 C301 166.0(17) . . . . ?
Ti2 O14 C320 C330 160.4(6) . . . . ?
Ti2 O14 C320 C340 -73.8(9) . . . . ?
Ti2 O14 C321 C331 -173.2(14) . . . . ?
Ti2 O14 C321 C341 51(3) . . . . ?
Ti2 O15 C35 C37 147.0(4) . . . . ?
Ti2 O15 C35 C36 -86.3(6) . . . . ?
Ti2 O13 C38 C40 -79.9(5) . . . . ?
Er1 O13 C38 C40 112.1(4) . . . . ?
Ti2 O13 C38 C39 46.6(6) . . . . ?
Er1 O13 C38 C39 -121.4(4) . . . . ?
Ti1 O9 C41 C43 99.8(5) . . . . ?
Ti1 O9 C41 C42 -135.1(4) . . . . ?
Ti1 O10 C44 C45 -56.0(11) . . . . ?
Ti1 O10 C44 C46 164.5(5) . . . . ?
Ti1 O11 C47 C48 101.2(8) . . . . ?
Ti1 O11 C47 C49 -134.7(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O16 H16 O8 0.85 2.23 3.080(6) 179.7 . yes



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1547952'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
#CCDC 1547952
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Weihui Fang'
_cambridge_user_crsid            wf250
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             nf016-3
_cambridge_data_id               DW_B2_0231
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H63 Cl2 O15 Ti2 Yb'
_chemical_formula_sum            'C49 H63 Cl2 O15 Ti2 Yb'
_chemical_formula_weight         1231.73

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'
Cl Cl 0.3639 0.7018 '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'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4492(4)
_cell_length_b                   15.5949(4)
_cell_length_c                   22.9087(5)
_cell_angle_alpha                84.7357(14)
_cell_angle_beta                 79.4089(14)
_cell_angle_gamma                86.5626(14)
_cell_volume                     5397.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      70.14

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             2500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    6.988
_shelx_estimated_absorpt_T_min   0.420
_shelx_estimated_absorpt_T_max   0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5834
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57159
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_max         70.362
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             20343
_reflns_number_gt                15533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
Geometrical restraints were applied to all of the coordinated isopropyl
molecules. ISOR restraints were also applied to all O and C atoms. It
may be possible to model some of the isopropyl molecules with split-atom
sites. It was considered that this would add little to the model, so it
was not implemented. The H atoms on the neutral isopropanol molecules
(clear from their Ti---O distances) were placed along the O...Cl vectors
to form hydrogen bonds.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+8.1442P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20343
_refine_ls_number_parameters     1271
_refine_ls_number_restraints     824
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.097

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
Yb1 Yb 0.48318(2) 0.75498(2) 0.20406(2) 0.02277(6) Uani 1 1 d . . . . .
Yb2 Yb 0.95807(2) 0.26824(2) 0.24200(2) 0.03225(7) Uani 1 1 d . . . . .
Ti1 Ti 0.43134(5) 0.55165(5) 0.17456(3) 0.02524(16) Uani 1 1 d . . . . .
Ti2 Ti 0.59295(5) 0.83696(5) 0.31111(3) 0.02581(16) Uani 1 1 d . . . . .
Ti3 Ti 0.84486(5) 0.30068(5) 0.38694(3) 0.02973(17) Uani 1 1 d . . . . .
Ti4 Ti 1.04726(6) 0.07825(5) 0.17016(4) 0.03638(19) Uani 1 1 d . . . . .
Cl1 Cl 0.32693(7) 0.77332(7) 0.26864(5) 0.0395(3) Uani 1 1 d . . . . .
Cl2 Cl 0.63610(7) 0.74431(7) 0.13318(5) 0.0353(2) Uani 1 1 d . . . . .
Cl3 Cl 0.81761(8) 0.25902(9) 0.19775(6) 0.0509(3) Uani 1 1 d . . . . .
Cl4 Cl 1.10392(8) 0.29073(11) 0.27910(7) 0.0595(4) Uani 1 1 d . . . . .
O1 O 0.54650(18) 0.72611(17) 0.28899(12) 0.0256(6) Uani 1 1 d . U . . .
O2 O 0.47793(19) 0.61329(17) 0.23874(12) 0.0259(6) Uani 1 1 d . U . . .
O3 O 0.4191(2) 0.45400(19) 0.24285(13) 0.0347(7) Uani 1 1 d . U . . .
O4 O 0.4950(3) 0.3829(2) 0.46211(14) 0.0447(9) Uani 1 1 d . U . . .
O5 O 0.6278(2) 0.95467(19) 0.28877(14) 0.0360(7) Uani 1 1 d . U . . .
O6 O 0.53282(18) 0.87257(17) 0.23513(12) 0.0252(6) Uani 1 1 d . U . . .
O7 O 0.44599(19) 0.86901(18) 0.14302(13) 0.0289(6) Uani 1 1 d . U . . .
O8 O 0.5509(3) 1.1876(2) 0.06197(17) 0.0585(11) Uani 1 1 d . U . . .
O9 O 0.5353(2) 0.51146(19) 0.14189(13) 0.0338(7) Uani 1 1 d D U . . .
O10 O 0.3056(2) 0.5909(2) 0.22915(14) 0.0399(8) Uani 1 1 d D U . . .
H1 H 0.311371 0.640689 0.239906 0.060 Uiso 1 1 d R U . . .
O11 O 0.3643(2) 0.50030(19) 0.13302(13) 0.0326(7) Uani 1 1 d D U . . .
O12 O 0.43379(18) 0.67148(17) 0.14223(11) 0.0245(6) Uani 1 1 d D U . . .
O13 O 0.5004(2) 0.8559(2) 0.36584(13) 0.0371(7) Uani 1 1 d D U . . .
O14 O 0.6709(2) 0.8048(2) 0.35928(13) 0.0343(7) Uani 1 1 d D U . . .
O15 O 0.7011(2) 0.8027(2) 0.24104(16) 0.0444(8) Uani 1 1 d D U . . .
H2 H 0.683060 0.786514 0.211106 0.067 Uiso 1 1 d R U . . .
O16 O 0.9689(2) 0.1182(2) 0.24563(14) 0.0350(7) Uani 1 1 d . U . . .
O17 O 0.9119(2) 0.20418(19) 0.33659(13) 0.0336(7) Uani 1 1 d . U . . .
O18 O 0.8525(2) 0.2037(2) 0.45466(14) 0.0384(7) Uani 1 1 d . U . . .
O19 O 0.9142(3) -0.1395(2) 0.47819(18) 0.0588(10) Uani 1 1 d . U . . .
O20 O 1.1024(2) 0.1021(2) 0.08827(15) 0.0410(8) Uani 1 1 d . U . . .
O21 O 1.0356(2) 0.2159(2) 0.15865(13) 0.0355(7) Uani 1 1 d . U . . .
O22 O 0.9943(2) 0.3842(2) 0.17402(14) 0.0399(8) Uani 1 1 d . U . . .
O23 O 1.1616(3) 0.4683(3) -0.05036(17) 0.0577(10) Uani 1 1 d . U . . .
O24 O 0.9793(2) 0.3156(3) 0.40244(16) 0.0512(9) Uani 1 1 d D U . . .
H3 H 1.012882 0.308854 0.369221 0.077 Uiso 1 1 d R U . . .
O25 O 0.7409(2) 0.2694(2) 0.37979(14) 0.0390(7) Uani 1 1 d D U . . .
O26 O 0.8098(2) 0.3816(2) 0.43754(14) 0.0349(7) Uani 1 1 d D U . . .
O27 O 0.8837(2) 0.36043(18) 0.30880(13) 0.0330(7) Uani 1 1 d D U . . .
O28 O 0.9187(2) 0.0931(3) 0.14064(17) 0.0567(10) Uani 1 1 d D U . . .
H4 H 0.891837 0.137195 0.155821 0.085 Uiso 1 1 d R U . . .
O29 O 1.1446(2) 0.0760(2) 0.20236(15) 0.0428(8) Uani 1 1 d D U . . .
O30 O 1.0402(2) -0.0355(2) 0.16760(17) 0.0492(9) Uani 1 1 d D U . . .
C1 C 0.5321(3) 0.6507(3) 0.32073(17) 0.0234(8) Uani 1 1 d . U . . .
C2 C 0.4931(3) 0.5884(3) 0.29279(17) 0.0225(8) Uani 1 1 d . U . . .
C3 C 0.4732(3) 0.5076(3) 0.32241(17) 0.0240(8) Uani 1 1 d . U . . .
C4 C 0.4320(3) 0.4441(3) 0.29507(18) 0.0254(9) Uani 1 1 d . U . . .
C5 C 0.4021(3) 0.3641(3) 0.33038(19) 0.0307(9) Uani 1 1 d . U . . .
C6 C 0.3537(4) 0.3079(3) 0.3068(2) 0.0458(13) Uani 1 1 d . U . . .
H6 H 0.339710 0.321314 0.268253 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3257(5) 0.2319(4) 0.3398(3) 0.0585(16) Uani 1 1 d . U . . .
H7 H 0.291101 0.194270 0.324257 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3481(4) 0.2114(4) 0.3948(2) 0.0562(15) Uani 1 1 d . U . . .
H8 H 0.330366 0.158703 0.416732 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3961(4) 0.2667(3) 0.4186(2) 0.0451(12) Uani 1 1 d . U . . .
H9 H 0.411469 0.251749 0.456637 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4222(3) 0.3442(3) 0.38729(19) 0.0310(9) Uani 1 1 d . U . . .
C11 C 0.4731(3) 0.4035(3) 0.41412(18) 0.0294(9) Uani 1 1 d . U . . .
C12 C 0.4934(3) 0.4874(3) 0.38074(17) 0.0248(8) Uani 1 1 d . U . . .
C13 C 0.5322(3) 0.5480(3) 0.40652(18) 0.0305(9) Uani 1 1 d . U . . .
H13 H 0.546828 0.534154 0.444888 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5505(3) 0.6291(3) 0.37742(19) 0.0304(9) Uani 1 1 d . U . . .
H14 H 0.575800 0.670150 0.396668 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6060(3) 0.9963(3) 0.24011(19) 0.0310(9) Uani 1 1 d . U . . .
C16 C 0.5524(3) 0.9508(3) 0.20964(18) 0.0256(9) Uani 1 1 d . U . . .
C17 C 0.5239(3) 0.9893(3) 0.15843(18) 0.0267(9) Uani 1 1 d . U . . .
C18 C 0.4664(3) 0.9453(3) 0.12853(17) 0.0237(8) Uani 1 1 d . U . . .
C19 C 0.4282(3) 0.9936(3) 0.08014(18) 0.0286(9) Uani 1 1 d . U . . .
C20 C 0.3663(3) 0.9556(3) 0.0552(2) 0.0346(10) Uani 1 1 d . U . . .
H20 H 0.348386 0.899189 0.069788 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3305(3) 0.9993(3) 0.0093(2) 0.0414(12) Uani 1 1 d . U . . .
H21 H 0.287932 0.973014 -0.007501 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3568(3) 1.0815(3) -0.0121(2) 0.0407(12) Uani 1 1 d . U . . .
H22 H 0.332101 1.111458 -0.043574 0.049 Uiso 1 1 calc R U . . .
C23 C 0.4186(3) 1.1202(3) 0.0121(2) 0.0382(11) Uani 1 1 d . U . . .
H23 H 0.436469 1.176421 -0.002932 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4549(3) 1.0769(3) 0.05858(19) 0.0332(10) Uani 1 1 d . U . . .
C25 C 0.5225(3) 1.1182(3) 0.0839(2) 0.0383(11) Uani 1 1 d . U . . .
C26 C 0.5512(3) 1.0741(3) 0.13734(19) 0.0326(10) Uani 1 1 d . U . . .
C27 C 0.6045(3) 1.1155(3) 0.1668(2) 0.0392(11) Uani 1 1 d . U . . .
H27 H 0.622815 1.171563 0.151745 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6319(4) 1.0776(3) 0.2176(2) 0.0403(11) Uani 1 1 d . U . . .
H28 H 0.668656 1.107695 0.237035 0.048 Uiso 1 1 calc R U . . .
C29 C 0.6275(3) 0.4891(3) 0.1261(2) 0.0466(12) Uani 1 1 d D U . . .
H29 H 0.653187 0.532584 0.093643 0.056 Uiso 1 1 calc R U . . .
C30 C 0.6723(4) 0.4955(4) 0.1776(3) 0.0658(17) Uani 1 1 d D U . . .
H30A H 0.735355 0.481013 0.165990 0.099 Uiso 1 1 calc R U . . .
H30B H 0.646826 0.455183 0.210809 0.099 Uiso 1 1 calc R U . . .
H30C H 0.664194 0.554384 0.189918 0.099 Uiso 1 1 calc R U . . .
C31 C 0.6394(5) 0.4036(5) 0.1013(4) 0.111(3) Uani 1 1 d D U . . .
H31A H 0.702452 0.388141 0.090995 0.167 Uiso 1 1 calc R U . . .
H31B H 0.612761 0.406012 0.065475 0.167 Uiso 1 1 calc R U . . .
H31C H 0.610830 0.360067 0.131073 0.167 Uiso 1 1 calc R U . . .
C32 C 0.2285(3) 0.5422(4) 0.2506(2) 0.0507(13) Uani 1 1 d D U . . .
H32 H 0.246116 0.480135 0.245720 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1600(4) 0.5665(6) 0.2136(3) 0.088(2) Uani 1 1 d D U . . .
H33A H 0.111384 0.527246 0.225057 0.132 Uiso 1 1 calc R U . . .
H33B H 0.185669 0.562487 0.171448 0.132 Uiso 1 1 calc R U . . .
H33C H 0.137724 0.625709 0.219844 0.132 Uiso 1 1 calc R U . . .
C34 C 0.1990(5) 0.5510(6) 0.3156(2) 0.085(2) Uani 1 1 d D U . . .
H34A H 0.151761 0.511381 0.331382 0.128 Uiso 1 1 calc R U . . .
H34B H 0.177016 0.610349 0.321763 0.128 Uiso 1 1 calc R U . . .
H34C H 0.248733 0.537040 0.336385 0.128 Uiso 1 1 calc R U . . .
C35 C 0.3786(3) 0.4345(3) 0.0922(2) 0.0405(11) Uani 1 1 d D U . . .
H35 H 0.435657 0.444211 0.064302 0.049 Uiso 1 1 calc R U . . .
C36 C 0.3851(5) 0.3483(3) 0.1259(3) 0.079(2) Uani 1 1 d D U . . .
H36A H 0.399110 0.303649 0.097770 0.119 Uiso 1 1 calc R U . . .
H36B H 0.328693 0.336857 0.152245 0.119 Uiso 1 1 calc R U . . .
H36C H 0.431653 0.347921 0.149767 0.119 Uiso 1 1 calc R U . . .
C37 C 0.3059(4) 0.4439(5) 0.0571(3) 0.082(2) Uani 1 1 d D U . . .
H37A H 0.310132 0.395671 0.032015 0.123 Uiso 1 1 calc R U . . .
H37B H 0.310775 0.498273 0.031842 0.123 Uiso 1 1 calc R U . . .
H37C H 0.249014 0.444010 0.084339 0.123 Uiso 1 1 calc R U . . .
C38 C 0.4242(3) 0.7023(3) 0.08202(16) 0.0294(9) Uani 1 1 d D U . . .
H38 H 0.444238 0.762780 0.074646 0.035 Uiso 1 1 calc R U . . .
C39 C 0.3284(3) 0.7047(4) 0.0764(2) 0.0469(13) Uani 1 1 d D U . . .
H39A H 0.322037 0.727296 0.035994 0.070 Uiso 1 1 calc R U . . .
H39B H 0.294236 0.742081 0.105271 0.070 Uiso 1 1 calc R U . . .
H39C H 0.306528 0.646304 0.084331 0.070 Uiso 1 1 calc R U . . .
C40 C 0.4826(3) 0.6490(3) 0.03757(19) 0.0387(11) Uani 1 1 d D U . . .
H40A H 0.481617 0.675221 -0.002853 0.058 Uiso 1 1 calc R U . . .
H40B H 0.461186 0.590466 0.041405 0.058 Uiso 1 1 calc R U . . .
H40C H 0.543121 0.646490 0.045247 0.058 Uiso 1 1 calc R U . . .
C41 C 0.4155(3) 0.8844(4) 0.3940(2) 0.0532(14) Uani 1 1 d D U . . .
H41 H 0.371160 0.847582 0.382995 0.064 Uiso 1 1 calc R U . . .
C42 C 0.3986(6) 0.9745(5) 0.3704(4) 0.114(3) Uani 1 1 d D U . . .
H42A H 0.343211 0.997643 0.392794 0.171 Uiso 1 1 calc R U . . .
H42B H 0.394206 0.975489 0.328221 0.171 Uiso 1 1 calc R U . . .
H42C H 0.447100 1.009748 0.374658 0.171 Uiso 1 1 calc R U . . .
C43 C 0.4109(6) 0.8713(7) 0.4598(3) 0.122(4) Uani 1 1 d D U . . .
H43A H 0.349181 0.874947 0.479766 0.183 Uiso 1 1 calc R U . . .
H43B H 0.443452 0.915881 0.472749 0.183 Uiso 1 1 calc R U . . .
H43C H 0.437082 0.814329 0.469990 0.183 Uiso 1 1 calc R U . . .
C44 C 0.6775(3) 0.8114(3) 0.4194(2) 0.0473(13) Uani 1 1 d D U . . .
H44 H 0.622043 0.790285 0.445069 0.057 Uiso 1 1 calc R U . . .
C45 C 0.7530(4) 0.7523(4) 0.4334(3) 0.0651(17) Uani 1 1 d D U . . .
H45A H 0.759073 0.755845 0.474948 0.098 Uiso 1 1 calc R U . . .
H45B H 0.807597 0.769606 0.406985 0.098 Uiso 1 1 calc R U . . .
H45C H 0.741533 0.692864 0.427405 0.098 Uiso 1 1 calc R U . . .
C46 C 0.6863(4) 0.9028(3) 0.4310(3) 0.0572(15) Uani 1 1 d D U . . .
H46A H 0.692775 0.905506 0.472532 0.086 Uiso 1 1 calc R U . . .
H46B H 0.633595 0.937125 0.423527 0.086 Uiso 1 1 calc R U . . .
H46C H 0.738360 0.925953 0.404466 0.086 Uiso 1 1 calc R U . . .
C47 C 0.7925(3) 0.8131(5) 0.2379(3) 0.0730(19) Uani 1 1 d D U . . .
H47 H 0.798236 0.848736 0.271020 0.088 Uiso 1 1 calc R U . . .
C48 C 0.8364(6) 0.7287(5) 0.2498(4) 0.117(3) Uani 1 1 d D U . . .
H48A H 0.896049 0.736982 0.256542 0.176 Uiso 1 1 calc R U . . .
H48B H 0.839705 0.694676 0.215490 0.176 Uiso 1 1 calc R U . . .
H48C H 0.802671 0.698265 0.285252 0.176 Uiso 1 1 calc R U . . .
C49 C 0.8264(6) 0.8639(6) 0.1817(4) 0.116(3) Uani 1 1 d D U . . .
H49A H 0.885455 0.882580 0.182754 0.174 Uiso 1 1 calc R U . . .
H49B H 0.786906 0.914589 0.176649 0.174 Uiso 1 1 calc R U . . .
H49C H 0.829237 0.828333 0.148184 0.174 Uiso 1 1 calc R U . . .
C50 C 0.9503(3) 0.0714(3) 0.2985(2) 0.0341(10) Uani 1 1 d . U . . .
C51 C 0.9204(3) 0.1204(3) 0.3489(2) 0.0300(9) Uani 1 1 d . U . . .
C52 C 0.9033(3) 0.0773(3) 0.4058(2) 0.0296(9) Uani 1 1 d . U . . .
C53 C 0.8728(3) 0.1252(3) 0.4578(2) 0.0336(10) Uani 1 1 d . U . . .
C54 C 0.8651(3) 0.0797(3) 0.5177(2) 0.0341(10) Uani 1 1 d . U . . .
C55 C 0.8418(3) 0.1255(4) 0.5680(2) 0.0447(12) Uani 1 1 d . U . . .
H55 H 0.829451 0.185925 0.563521 0.054 Uiso 1 1 calc R U . . .
C56 C 0.8365(4) 0.0837(4) 0.6244(2) 0.0507(13) Uani 1 1 d . U . . .
H56 H 0.821341 0.115630 0.658444 0.061 Uiso 1 1 calc R U . . .
C57 C 0.8534(4) -0.0048(4) 0.6313(2) 0.0516(14) Uani 1 1 d . U . . .
H57 H 0.850031 -0.033343 0.670050 0.062 Uiso 1 1 calc R U . . .
C58 C 0.8752(3) -0.0516(4) 0.5814(2) 0.0460(13) Uani 1 1 d . U . . .
H58 H 0.886831 -0.112118 0.586139 0.055 Uiso 1 1 calc R U . . .
C59 C 0.8800(3) -0.0100(3) 0.5248(2) 0.0375(11) Uani 1 1 d . U . . .
C60 C 0.9037(3) -0.0610(3) 0.4721(2) 0.0391(11) Uani 1 1 d . U . . .
C61 C 0.9151(3) -0.0136(3) 0.4126(2) 0.0357(10) Uani 1 1 d . U . . .
C62 C 0.9408(3) -0.0594(3) 0.3631(2) 0.0449(12) Uani 1 1 d . U . . .
H62 H 0.947326 -0.120429 0.367801 0.054 Uiso 1 1 calc R U . . .
C63 C 0.9571(3) -0.0167(3) 0.3064(2) 0.0430(12) Uani 1 1 d . U . . .
H63 H 0.973114 -0.049152 0.272584 0.052 Uiso 1 1 calc R U . . .
C64 C 1.1097(3) 0.1828(3) 0.0656(2) 0.0352(10) Uani 1 1 d . U . . .
C65 C 1.0713(3) 0.2469(3) 0.10408(19) 0.0307(9) Uani 1 1 d . U . . .
C66 C 1.0736(3) 0.3342(3) 0.0840(2) 0.0353(10) Uani 1 1 d . U . . .
C67 C 1.0330(3) 0.4007(3) 0.1216(2) 0.0346(10) Uani 1 1 d . U . . .
C68 C 1.0368(3) 0.4920(3) 0.0979(2) 0.0377(11) Uani 1 1 d . U . . .
C69 C 0.9956(4) 0.5570(3) 0.1320(2) 0.0469(13) Uani 1 1 d . U . . .
H69 H 0.963669 0.542541 0.170920 0.056 Uiso 1 1 calc R U . . .
C70 C 1.0004(4) 0.6419(4) 0.1104(3) 0.0601(16) Uani 1 1 d . U . . .
H70 H 0.972347 0.685667 0.134397 0.072 Uiso 1 1 calc R U . . .
C71 C 1.0462(4) 0.6641(4) 0.0534(3) 0.0589(15) Uani 1 1 d . U . . .
H71 H 1.049649 0.722964 0.038690 0.071 Uiso 1 1 calc R U . . .
C72 C 1.0867(4) 0.6008(4) 0.0181(3) 0.0500(13) Uani 1 1 d . U . . .
H72 H 1.117690 0.615976 -0.020884 0.060 Uiso 1 1 calc R U . . .
C73 C 1.0819(3) 0.5146(3) 0.0400(2) 0.0407(11) Uani 1 1 d . U . . .
C74 C 1.1241(3) 0.4479(4) 0.0002(2) 0.0445(12) Uani 1 1 d . U . . .
C75 C 1.1179(3) 0.3565(3) 0.0246(2) 0.0381(11) Uani 1 1 d . U . . .
C76 C 1.1561(3) 0.2935(4) -0.0112(2) 0.0432(12) Uani 1 1 d . U . . .
H76 H 1.186514 0.309606 -0.050203 0.052 Uiso 1 1 calc R U . . .
C77 C 1.1513(3) 0.2067(4) 0.0085(2) 0.0443(12) Uani 1 1 d . U . . .
H77 H 1.176579 0.163997 -0.017402 0.053 Uiso 1 1 calc R U . . .
C78 C 1.0181(4) 0.3537(6) 0.4442(3) 0.081(2) Uani 1 1 d D U . . .
H78 H 1.006299 0.416776 0.435162 0.097 Uiso 1 1 calc R U . . .
C79 C 0.9771(5) 0.3385(6) 0.5063(3) 0.093(3) Uani 1 1 d D U . . .
H79A H 0.998556 0.379281 0.529899 0.139 Uiso 1 1 calc R U . . .
H79B H 0.992076 0.279433 0.520975 0.139 Uiso 1 1 calc R U . . .
H79C H 0.912964 0.346494 0.510064 0.139 Uiso 1 1 calc R U . . .
C80 C 1.1165(4) 0.3438(6) 0.4313(3) 0.086(2) Uani 1 1 d D U . . .
H80A H 1.141176 0.378721 0.457149 0.129 Uiso 1 1 calc R U . . .
H80B H 1.138101 0.363203 0.389482 0.129 Uiso 1 1 calc R U . . .
H80C H 1.134684 0.283116 0.438689 0.129 Uiso 1 1 calc R U . . .
C81 C 0.6617(3) 0.2305(3) 0.3742(3) 0.0525(14) Uani 1 1 d D U . . .
H81 H 0.616529 0.241560 0.410298 0.063 Uiso 1 1 calc R U . . .
C82 C 0.6277(3) 0.2723(3) 0.3208(2) 0.0494(13) Uani 1 1 d D U . . .
H82A H 0.573905 0.244818 0.316805 0.074 Uiso 1 1 calc R U . . .
H82B H 0.672431 0.265624 0.285009 0.074 Uiso 1 1 calc R U . . .
H82C H 0.614485 0.333730 0.325744 0.074 Uiso 1 1 calc R U . . .
C83 C 0.6785(5) 0.1354(3) 0.3734(3) 0.0670(18) Uani 1 1 d D U . . .
H83A H 0.624340 0.108468 0.369552 0.100 Uiso 1 1 calc R U . . .
H83B H 0.697207 0.112333 0.410566 0.100 Uiso 1 1 calc R U . . .
H83C H 0.724952 0.123022 0.339545 0.100 Uiso 1 1 calc R U . . .
C84 C 0.7290(3) 0.4108(3) 0.4735(2) 0.0443(12) Uani 1 1 d D U . . .
H84 H 0.680532 0.409899 0.450117 0.053 Uiso 1 1 calc R U . . .
C85 C 0.7389(5) 0.5019(3) 0.4858(3) 0.080(2) Uani 1 1 d D U . . .
H85A H 0.684138 0.523584 0.509758 0.120 Uiso 1 1 calc R U . . .
H85B H 0.751418 0.537707 0.447985 0.120 Uiso 1 1 calc R U . . .
H85C H 0.787543 0.504245 0.507565 0.120 Uiso 1 1 calc R U . . .
C86 C 0.7078(5) 0.3508(4) 0.5286(3) 0.078(2) Uani 1 1 d D U . . .
H86A H 0.650506 0.368350 0.551454 0.118 Uiso 1 1 calc R U . . .
H86B H 0.753436 0.352917 0.552995 0.118 Uiso 1 1 calc R U . . .
H86C H 0.705717 0.291933 0.517383 0.118 Uiso 1 1 calc R U . . .
C87 C 0.8659(3) 0.4499(3) 0.2915(2) 0.0397(11) Uani 1 1 d D U . . .
H87 H 0.882376 0.458053 0.247146 0.048 Uiso 1 1 calc R U . . .
C88 C 0.9229(4) 0.5059(3) 0.3168(3) 0.0590(16) Uani 1 1 d D U . . .
H88A H 0.916781 0.565417 0.299649 0.089 Uiso 1 1 calc R U . . .
H88B H 0.984566 0.485137 0.306976 0.089 Uiso 1 1 calc R U . . .
H88C H 0.904655 0.503776 0.360137 0.089 Uiso 1 1 calc R U . . .
C89 C 0.7692(3) 0.4746(3) 0.3076(3) 0.0483(13) Uani 1 1 d D U . . .
H89A H 0.757939 0.532918 0.290032 0.073 Uiso 1 1 calc R U . . .
H89B H 0.752113 0.472993 0.351076 0.073 Uiso 1 1 calc R U . . .
H89C H 0.734780 0.433879 0.292278 0.073 Uiso 1 1 calc R U . . .
C90 C 0.8993(6) 0.0908(5) 0.0817(3) 0.096(3) Uani 1 1 d D U . . .
H90 H 0.954353 0.113001 0.056223 0.115 Uiso 1 1 calc R U . . .
C91 C 0.8338(7) 0.1538(5) 0.0656(3) 0.106(3) Uani 1 1 d D U . . .
H91A H 0.833246 0.154461 0.022862 0.160 Uiso 1 1 calc R U . . .
H91B H 0.847895 0.210940 0.074853 0.160 Uiso 1 1 calc R U . . .
H91C H 0.775630 0.138980 0.088206 0.160 Uiso 1 1 calc R U . . .
C92 C 0.9008(10) 0.0041(5) 0.0643(6) 0.177(6) Uani 1 1 d D U . . .
H92A H 0.892482 0.005766 0.022851 0.265 Uiso 1 1 calc R U . . .
H92B H 0.853308 -0.027424 0.090178 0.265 Uiso 1 1 calc R U . . .
H92C H 0.957701 -0.025102 0.068199 0.265 Uiso 1 1 calc R U . . .
C93 C 1.2281(4) 0.0968(4) 0.2091(3) 0.0702(18) Uani 1 1 d D U . . .
H93 H 1.217084 0.127106 0.246577 0.084 Uiso 1 1 calc R U . . .
C94 C 1.2851(4) 0.0213(4) 0.2227(3) 0.0556(15) Uani 1 1 d D U . . .
H94A H 1.340621 0.040710 0.230825 0.083 Uiso 1 1 calc R U . . .
H94B H 1.297491 -0.013850 0.188572 0.083 Uiso 1 1 calc R U . . .
H94C H 1.255279 -0.013065 0.257771 0.083 Uiso 1 1 calc R U . . .
C95 C 1.2672(4) 0.1625(4) 0.1633(3) 0.0644(17) Uani 1 1 d D U . . .
H95A H 1.326221 0.174007 0.169689 0.097 Uiso 1 1 calc R U . . .
H95B H 1.230022 0.215662 0.165793 0.097 Uiso 1 1 calc R U . . .
H95C H 1.271295 0.141499 0.123773 0.097 Uiso 1 1 calc R U . . .
C96 C 1.1041(5) -0.1037(4) 0.1583(3) 0.086(2) Uani 1 1 d D U . . .
H96 H 1.159672 -0.073273 0.156995 0.103 Uiso 1 1 calc R U . . .
C97 C 1.1054(6) -0.1655(6) 0.2097(3) 0.105(3) Uani 1 1 d D U . . .
H97A H 1.151992 -0.210040 0.199832 0.158 Uiso 1 1 calc R U . . .
H97B H 1.048268 -0.192390 0.220621 0.158 Uiso 1 1 calc R U . . .
H97C H 1.116706 -0.135822 0.243220 0.158 Uiso 1 1 calc R U . . .
C98 C 1.1171(7) -0.1311(6) 0.0996(3) 0.122(4) Uani 1 1 d D U . . .
H98A H 1.163572 -0.176846 0.095341 0.183 Uiso 1 1 calc R U . . .
H98B H 1.134400 -0.082236 0.070638 0.183 Uiso 1 1 calc R U . . .
H98C H 1.062106 -0.153102 0.092570 0.183 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Yb1 O6 2.251(3) . ?
Yb1 O12 2.267(3) . ?
Yb1 O7 2.273(3) . ?
Yb1 O2 2.280(3) . ?
Yb1 O1 2.331(3) . ?
Yb1 Cl1 2.6037(11) . ?
Yb1 Cl2 2.6149(11) . ?
Yb2 O21 2.253(3) . ?
Yb2 O27 2.300(3) . ?
Yb2 O22 2.301(3) . ?
Yb2 O17 2.307(3) . ?
Yb2 O16 2.331(3) . ?
Yb2 Cl3 2.5750(13) . ?
Yb2 Cl4 2.6030(13) . ?
Ti1 O9 1.748(3) . ?
Ti1 O11 1.795(3) . ?
Ti1 O12 1.946(3) . ?
Ti1 O3 2.071(3) . ?
Ti1 O2 2.082(3) . ?
Ti1 O10 2.195(3) . ?
Ti2 O13 1.750(3) . ?
Ti2 O14 1.798(3) . ?
Ti2 O5 1.941(3) . ?
Ti2 O1 2.050(3) . ?
Ti2 O6 2.134(3) . ?
Ti2 O15 2.172(3) . ?
Ti3 O25 1.747(3) . ?
Ti3 O26 1.785(3) . ?
Ti3 O27 1.949(3) . ?
Ti3 O18 2.079(3) . ?
Ti3 O17 2.088(3) . ?
Ti3 O24 2.199(3) . ?
Ti4 O29 1.790(3) . ?
Ti4 O30 1.791(3) . ?
Ti4 O20 1.925(3) . ?
Ti4 O16 2.044(3) . ?
Ti4 O21 2.140(3) . ?
Ti4 O28 2.205(4) . ?
O1 C1 1.332(5) . ?
O2 C2 1.322(5) . ?
O3 C4 1.243(5) . ?
O4 C11 1.219(5) . ?
O5 C15 1.325(5) . ?
O6 C16 1.330(5) . ?
O7 C18 1.249(5) . ?
O8 C25 1.221(6) . ?
O9 C29 1.433(5) . ?
O10 C32 1.436(5) . ?
O10 H1 0.8499 . ?
O11 C35 1.431(5) . ?
O12 C38 1.449(4) . ?
O13 C41 1.416(5) . ?
O14 C44 1.414(5) . ?
O15 C47 1.419(6) . ?
O15 H2 0.8500 . ?
O16 C50 1.348(6) . ?
O17 C51 1.316(5) . ?
O18 C53 1.245(5) . ?
O19 C60 1.223(6) . ?
O20 C64 1.320(6) . ?
O21 C65 1.330(5) . ?
O22 C67 1.250(6) . ?
O23 C74 1.220(6) . ?
O24 C78 1.409(6) . ?
O24 H3 0.8499 . ?
O25 C81 1.429(5) . ?
O26 C84 1.438(5) . ?
O27 C87 1.439(5) . ?
O28 C90 1.441(6) . ?
O28 H4 0.8500 . ?
O29 C93 1.387(6) . ?
O30 C96 1.412(6) . ?
C1 C14 1.387(6) . ?
C1 C2 1.429(5) . ?
C2 C3 1.399(6) . ?
C3 C12 1.430(5) . ?
C3 C4 1.453(6) . ?
C4 C5 1.474(6) . ?
C5 C6 1.390(6) . ?
C5 C10 1.398(6) . ?
C6 C7 1.393(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.490(6) . ?
C11 C12 1.474(6) . ?
C12 C13 1.379(6) . ?
C13 C14 1.394(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C28 1.378(6) . ?
C15 C16 1.432(6) . ?
C16 C17 1.400(6) . ?
C17 C26 1.426(6) . ?
C17 C18 1.453(6) . ?
C18 C19 1.476(6) . ?
C19 C20 1.385(6) . ?
C19 C24 1.406(6) . ?
C20 C21 1.384(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.488(7) . ?
C25 C26 1.477(7) . ?
C26 C27 1.377(7) . ?
C27 C28 1.382(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C31 1.486(6) . ?
C29 C30 1.488(6) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.485(6) . ?
C32 C34 1.492(6) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.490(6) . ?
C35 C36 1.495(6) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.507(5) . ?
C38 C40 1.508(5) . ?
C38 H38 1.0000 . ?
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 C42 1.484(7) . ?
C41 C43 1.490(7) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.493(6) . ?
C44 C45 1.506(6) . ?
C44 H44 1.0000 . ?
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 1.470(7) . ?
C47 C49 1.475(7) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C63 1.369(7) . ?
C50 C51 1.431(6) . ?
C51 C52 1.399(6) . ?
C52 C61 1.416(6) . ?
C52 C53 1.453(6) . ?
C53 C54 1.474(7) . ?
C54 C55 1.390(7) . ?
C54 C59 1.403(7) . ?
C55 C56 1.384(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.390(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.484(7) . ?
C60 C61 1.476(7) . ?
C61 C62 1.379(7) . ?
C62 C63 1.392(7) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C77 1.376(7) . ?
C64 C65 1.424(6) . ?
C65 C66 1.397(7) . ?
C66 C75 1.429(7) . ?
C66 C67 1.447(7) . ?
C67 C68 1.478(7) . ?
C68 C69 1.389(7) . ?
C68 C73 1.405(7) . ?
C69 C70 1.371(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.389(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.380(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.392(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.486(8) . ?
C74 C75 1.485(8) . ?
C75 C76 1.374(7) . ?
C76 C77 1.388(8) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.452(7) . ?
C78 C80 1.496(7) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.492(6) . ?
C81 C82 1.497(6) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.495(6) . ?
C84 C86 1.497(6) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.498(6) . ?
C87 C89 1.506(6) . ?
C87 H87 1.0000 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.441(7) . ?
C90 C92 1.442(7) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C95 1.469(6) . ?
C93 C94 1.473(6) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C98 1.422(7) . ?
C96 C97 1.454(7) . ?
C96 H96 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?

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
O6 Yb1 O12 158.52(9) . . ?
O6 Yb1 O7 73.51(10) . . ?
O12 Yb1 O7 86.12(10) . . ?
O6 Yb1 O2 134.07(9) . . ?
O12 Yb1 O2 66.95(9) . . ?
O7 Yb1 O2 152.06(10) . . ?
O6 Yb1 O1 66.44(9) . . ?
O12 Yb1 O1 134.05(9) . . ?
O7 Yb1 O1 139.80(10) . . ?
O2 Yb1 O1 67.65(9) . . ?
O6 Yb1 Cl1 93.58(8) . . ?
O12 Yb1 Cl1 92.36(7) . . ?
O7 Yb1 Cl1 87.79(8) . . ?
O2 Yb1 Cl1 86.10(8) . . ?
O1 Yb1 Cl1 91.30(8) . . ?
O6 Yb1 Cl2 86.11(8) . . ?
O12 Yb1 Cl2 86.47(7) . . ?
O7 Yb1 Cl2 88.11(8) . . ?
O2 Yb1 Cl2 97.12(8) . . ?
O1 Yb1 Cl2 92.41(7) . . ?
Cl1 Yb1 Cl2 175.81(4) . . ?
O21 Yb2 O27 162.42(11) . . ?
O21 Yb2 O22 72.82(11) . . ?
O27 Yb2 O22 89.65(11) . . ?
O21 Yb2 O17 131.94(11) . . ?
O27 Yb2 O17 65.57(10) . . ?
O22 Yb2 O17 153.78(11) . . ?
O21 Yb2 O16 65.97(11) . . ?
O27 Yb2 O16 131.35(11) . . ?
O22 Yb2 O16 138.55(11) . . ?
O17 Yb2 O16 67.35(10) . . ?
O21 Yb2 Cl3 88.12(9) . . ?
O27 Yb2 Cl3 89.91(8) . . ?
O22 Yb2 Cl3 87.75(9) . . ?
O17 Yb2 Cl3 100.05(9) . . ?
O16 Yb2 Cl3 86.71(8) . . ?
O21 Yb2 Cl4 90.24(9) . . ?
O27 Yb2 Cl4 90.00(8) . . ?
O22 Yb2 Cl4 86.53(9) . . ?
O17 Yb2 Cl4 85.11(9) . . ?
O16 Yb2 Cl4 97.62(9) . . ?
Cl3 Yb2 Cl4 174.28(5) . . ?
O9 Ti1 O11 99.46(14) . . ?
O9 Ti1 O12 101.65(13) . . ?
O11 Ti1 O12 105.32(13) . . ?
O9 Ti1 O3 92.49(14) . . ?
O11 Ti1 O3 93.34(13) . . ?
O12 Ti1 O3 154.17(12) . . ?
O9 Ti1 O2 94.68(13) . . ?
O11 Ti1 O2 164.82(13) . . ?
O12 Ti1 O2 76.93(11) . . ?
O3 Ti1 O2 80.50(11) . . ?
O9 Ti1 O10 170.62(14) . . ?
O11 Ti1 O10 85.00(13) . . ?
O12 Ti1 O10 84.96(12) . . ?
O3 Ti1 O10 78.95(13) . . ?
O2 Ti1 O10 80.22(12) . . ?
O13 Ti2 O14 98.47(15) . . ?
O13 Ti2 O5 99.51(15) . . ?
O14 Ti2 O5 98.51(13) . . ?
O13 Ti2 O1 93.66(14) . . ?
O14 Ti2 O1 106.83(13) . . ?
O5 Ti2 O1 149.33(12) . . ?
O13 Ti2 O6 97.59(13) . . ?
O14 Ti2 O6 163.86(13) . . ?
O5 Ti2 O6 77.15(11) . . ?
O1 Ti2 O6 73.72(10) . . ?
O13 Ti2 O15 174.30(14) . . ?
O14 Ti2 O15 83.77(14) . . ?
O5 Ti2 O15 85.28(14) . . ?
O1 Ti2 O15 80.67(12) . . ?
O6 Ti2 O15 80.39(12) . . ?
O25 Ti3 O26 98.10(15) . . ?
O25 Ti3 O27 101.09(15) . . ?
O26 Ti3 O27 106.88(14) . . ?
O25 Ti3 O18 91.15(15) . . ?
O26 Ti3 O18 93.51(14) . . ?
O27 Ti3 O18 154.25(13) . . ?
O25 Ti3 O17 93.83(14) . . ?
O26 Ti3 O17 166.75(14) . . ?
O27 Ti3 O17 76.24(12) . . ?
O18 Ti3 O17 80.45(12) . . ?
O25 Ti3 O24 169.55(16) . . ?
O26 Ti3 O24 87.02(14) . . ?
O27 Ti3 O24 86.01(14) . . ?
O18 Ti3 O24 79.40(15) . . ?
O17 Ti3 O24 80.31(13) . . ?
O29 Ti4 O30 98.18(17) . . ?
O29 Ti4 O20 97.61(15) . . ?
O30 Ti4 O20 96.72(16) . . ?
O29 Ti4 O16 92.49(14) . . ?
O30 Ti4 O16 110.05(15) . . ?
O20 Ti4 O16 149.71(14) . . ?
O29 Ti4 O21 94.48(14) . . ?
O30 Ti4 O21 166.73(16) . . ?
O20 Ti4 O21 77.56(13) . . ?
O16 Ti4 O21 73.22(12) . . ?
O29 Ti4 O28 171.75(15) . . ?
O30 Ti4 O28 87.11(17) . . ?
O20 Ti4 O28 88.00(15) . . ?
O16 Ti4 O28 79.71(13) . . ?
O21 Ti4 O28 80.78(14) . . ?
C1 O1 Ti2 130.2(2) . . ?
C1 O1 Yb1 118.3(2) . . ?
Ti2 O1 Yb1 109.90(12) . . ?
C2 O2 Ti1 133.6(2) . . ?
C2 O2 Yb1 120.5(2) . . ?
Ti1 O2 Yb1 105.39(11) . . ?
C4 O3 Ti1 136.9(3) . . ?
C15 O5 Ti2 119.6(3) . . ?
C16 O6 Ti2 113.5(2) . . ?
C16 O6 Yb1 134.1(2) . . ?
Ti2 O6 Yb1 109.87(11) . . ?
C18 O7 Yb1 138.9(3) . . ?
C29 O9 Ti1 166.0(3) . . ?
C32 O10 Ti1 129.3(3) . . ?
C32 O10 H1 122.9 . . ?
Ti1 O10 H1 107.4 . . ?
C35 O11 Ti1 135.5(3) . . ?
C38 O12 Ti1 125.6(2) . . ?
C38 O12 Yb1 122.5(2) . . ?
Ti1 O12 Yb1 110.74(11) . . ?
C41 O13 Ti2 161.6(3) . . ?
C44 O14 Ti2 137.3(3) . . ?
C47 O15 Ti2 128.1(4) . . ?
C47 O15 H2 119.4 . . ?
Ti2 O15 H2 112.1 . . ?
C50 O16 Ti4 126.1(3) . . ?
C50 O16 Yb2 119.7(3) . . ?
Ti4 O16 Yb2 110.53(14) . . ?
C51 O17 Ti3 131.3(3) . . ?
C51 O17 Yb2 121.8(3) . . ?
Ti3 O17 Yb2 106.43(12) . . ?
C53 O18 Ti3 136.3(3) . . ?
C64 O20 Ti4 119.5(3) . . ?
C65 O21 Ti4 112.5(3) . . ?
C65 O21 Yb2 137.3(3) . . ?
Ti4 O21 Yb2 110.05(13) . . ?
C67 O22 Yb2 140.2(3) . . ?
C78 O24 Ti3 136.5(4) . . ?
C78 O24 H3 115.1 . . ?
Ti3 O24 H3 105.6 . . ?
C81 O25 Ti3 171.1(3) . . ?
C84 O26 Ti3 137.5(3) . . ?
C87 O27 Ti3 126.3(3) . . ?
C87 O27 Yb2 121.8(3) . . ?
Ti3 O27 Yb2 111.74(13) . . ?
C90 O28 Ti4 129.2(4) . . ?
C90 O28 H4 108.3 . . ?
Ti4 O28 H4 107.1 . . ?
C93 O29 Ti4 158.3(4) . . ?
C96 O30 Ti4 133.1(4) . . ?
O1 C1 C14 125.9(4) . . ?
O1 C1 C2 115.4(3) . . ?
C14 C1 C2 118.7(4) . . ?
O2 C2 C3 124.2(4) . . ?
O2 C2 C1 115.3(3) . . ?
C3 C2 C1 120.5(3) . . ?
C2 C3 C12 119.3(4) . . ?
C2 C3 C4 121.1(4) . . ?
C12 C3 C4 119.6(4) . . ?
O3 C4 C3 123.3(4) . . ?
O3 C4 C5 117.2(4) . . ?
C3 C4 C5 119.5(4) . . ?
C6 C5 C10 119.8(4) . . ?
C6 C5 C4 119.7(4) . . ?
C10 C5 C4 120.5(4) . . ?
C5 C6 C7 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.5(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 120.5(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C5 119.3(4) . . ?
C9 C10 C11 119.6(4) . . ?
C5 C10 C11 121.2(4) . . ?
O4 C11 C12 122.5(4) . . ?
O4 C11 C10 120.5(4) . . ?
C12 C11 C10 117.1(4) . . ?
C13 C12 C3 119.3(4) . . ?
C13 C12 C11 119.2(4) . . ?
C3 C12 C11 121.5(4) . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C1 C14 C13 120.9(4) . . ?
C1 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
O5 C15 C28 124.8(4) . . ?
O5 C15 C16 115.6(4) . . ?
C28 C15 C16 119.5(4) . . ?
O6 C16 C17 125.5(4) . . ?
O6 C16 C15 113.9(4) . . ?
C17 C16 C15 120.6(4) . . ?
C16 C17 C26 117.9(4) . . ?
C16 C17 C18 121.1(4) . . ?
C26 C17 C18 121.0(4) . . ?
O7 C18 C17 122.9(4) . . ?
O7 C18 C19 118.4(4) . . ?
C17 C18 C19 118.7(4) . . ?
C20 C19 C24 119.9(4) . . ?
C20 C19 C18 119.5(4) . . ?
C24 C19 C18 120.6(4) . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 119.2(4) . . ?
C23 C24 C25 120.0(4) . . ?
C19 C24 C25 120.8(4) . . ?
O8 C25 C26 121.5(5) . . ?
O8 C25 C24 120.7(4) . . ?
C26 C25 C24 117.7(4) . . ?
C27 C26 C17 120.3(4) . . ?
C27 C26 C25 119.5(4) . . ?
C17 C26 C25 120.3(4) . . ?
C26 C27 C28 121.8(4) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C15 C28 C27 120.0(4) . . ?
C15 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
O9 C29 C31 109.7(5) . . ?
O9 C29 C30 110.3(4) . . ?
C31 C29 C30 114.3(5) . . ?
O9 C29 H29 107.4 . . ?
C31 C29 H29 107.4 . . ?
C30 C29 H29 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 C33 110.4(5) . . ?
O10 C32 C34 109.5(4) . . ?
C33 C32 C34 114.6(5) . . ?
O10 C32 H32 107.3 . . ?
C33 C32 H32 107.3 . . ?
C34 C32 H32 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O11 C35 C37 107.7(4) . . ?
O11 C35 C36 109.5(4) . . ?
C37 C35 C36 113.9(5) . . ?
O11 C35 H35 108.5 . . ?
C37 C35 H35 108.5 . . ?
C36 C35 H35 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O12 C38 C39 109.8(3) . . ?
O12 C38 C40 110.4(3) . . ?
C39 C38 C40 113.3(4) . . ?
O12 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O13 C41 C42 108.3(5) . . ?
O13 C41 C43 108.4(5) . . ?
C42 C41 C43 115.4(6) . . ?
O13 C41 H41 108.2 . . ?
C42 C41 H41 108.2 . . ?
C43 C41 H41 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O14 C44 C46 111.0(4) . . ?
O14 C44 C45 107.9(4) . . ?
C46 C44 C45 113.4(4) . . ?
O14 C44 H44 108.1 . . ?
C46 C44 H44 108.1 . . ?
C45 C44 H44 108.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O15 C47 C48 109.4(6) . . ?
O15 C47 C49 108.6(6) . . ?
C48 C47 C49 117.7(6) . . ?
O15 C47 H47 106.9 . . ?
C48 C47 H47 106.9 . . ?
C49 C47 H47 106.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O16 C50 C63 124.9(4) . . ?
O16 C50 C51 115.3(4) . . ?
C63 C50 C51 119.8(4) . . ?
O17 C51 C52 125.5(4) . . ?
O17 C51 C50 115.4(4) . . ?
C52 C51 C50 119.1(4) . . ?
C51 C52 C61 119.6(4) . . ?
C51 C52 C53 120.4(4) . . ?
C61 C52 C53 120.0(4) . . ?
O18 C53 C52 123.3(4) . . ?
O18 C53 C54 117.4(4) . . ?
C52 C53 C54 119.3(4) . . ?
C55 C54 C59 119.3(5) . . ?
C55 C54 C53 120.0(4) . . ?
C59 C54 C53 120.7(4) . . ?
C56 C55 C54 120.4(5) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 120.2(5) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C58 119.9(5) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.1(5) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C54 120.0(5) . . ?
C58 C59 C60 119.3(5) . . ?
C54 C59 C60 120.7(4) . . ?
O19 C60 C61 121.6(5) . . ?
O19 C60 C59 120.7(5) . . ?
C61 C60 C59 117.6(4) . . ?
C62 C61 C52 120.1(4) . . ?
C62 C61 C60 118.5(4) . . ?
C52 C61 C60 121.4(4) . . ?
C61 C62 C63 120.4(4) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C50 C63 C62 120.9(5) . . ?
C50 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
O20 C64 C77 124.0(4) . . ?
O20 C64 C65 116.0(4) . . ?
C77 C64 C65 120.0(5) . . ?
O21 C65 C66 125.0(4) . . ?
O21 C65 C64 114.3(4) . . ?
C66 C65 C64 120.6(4) . . ?
C65 C66 C75 117.7(4) . . ?
C65 C66 C67 121.9(4) . . ?
C75 C66 C67 120.4(5) . . ?
O22 C67 C66 122.7(4) . . ?
O22 C67 C68 117.8(4) . . ?
C66 C67 C68 119.6(4) . . ?
C69 C68 C73 118.7(5) . . ?
C69 C68 C67 120.9(4) . . ?
C73 C68 C67 120.3(4) . . ?
C70 C69 C68 120.9(5) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C69 C70 C71 120.2(6) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C72 C71 C70 120.2(6) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C71 C72 C73 119.8(5) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C72 C73 C68 120.2(5) . . ?
C72 C73 C74 118.4(5) . . ?
C68 C73 C74 121.4(5) . . ?
O23 C74 C75 122.0(5) . . ?
O23 C74 C73 120.8(5) . . ?
C75 C74 C73 117.2(4) . . ?
C76 C75 C66 120.5(5) . . ?
C76 C75 C74 118.5(5) . . ?
C66 C75 C74 121.0(4) . . ?
C75 C76 C77 121.5(5) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 H76 119.3 . . ?
C64 C77 C76 119.6(5) . . ?
C64 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
O24 C78 C79 116.5(6) . . ?
O24 C78 C80 112.0(5) . . ?
C79 C78 C80 115.8(6) . . ?
O24 C78 H78 103.4 . . ?
C79 C78 H78 103.4 . . ?
C80 C78 H78 103.4 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O25 C81 C83 109.2(4) . . ?
O25 C81 C82 109.8(4) . . ?
C83 C81 C82 114.2(5) . . ?
O25 C81 H81 107.8 . . ?
C83 C81 H81 107.8 . . ?
C82 C81 H81 107.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O26 C84 C85 108.0(4) . . ?
O26 C84 C86 109.7(4) . . ?
C85 C84 C86 113.8(5) . . ?
O26 C84 H84 108.4 . . ?
C85 C84 H84 108.4 . . ?
C86 C84 H84 108.4 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O27 C87 C88 110.5(4) . . ?
O27 C87 C89 111.5(4) . . ?
C88 C87 C89 112.8(4) . . ?
O27 C87 H87 107.3 . . ?
C88 C87 H87 107.3 . . ?
C89 C87 H87 107.3 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 O28 115.7(6) . . ?
C91 C90 C92 120.1(6) . . ?
O28 C90 C92 112.3(7) . . ?
C91 C90 H90 101.6 . . ?
O28 C90 H90 101.6 . . ?
C92 C90 H90 101.6 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O29 C93 C95 112.8(5) . . ?
O29 C93 C94 113.6(5) . . ?
C95 C93 C94 117.0(5) . . ?
O29 C93 H93 103.8 . . ?
C95 C93 H93 103.8 . . ?
C94 C93 H93 103.8 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O30 C96 C98 113.1(6) . . ?
O30 C96 C97 114.5(5) . . ?
C98 C96 C97 121.1(6) . . ?
O30 C96 H96 101.3 . . ?
C98 C96 H96 101.3 . . ?
C97 C96 H96 101.3 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Ti1 O9 C29 -174.5(13) . . . . ?
O12 Ti1 O9 C29 77.5(13) . . . . ?
O3 Ti1 O9 C29 -80.7(13) . . . . ?
O2 Ti1 O9 C29 -0.1(13) . . . . ?
O9 Ti1 O11 C35 10.1(4) . . . . ?
O12 Ti1 O11 C35 115.0(4) . . . . ?
O3 Ti1 O11 C35 -83.0(4) . . . . ?
O2 Ti1 O11 C35 -148.4(5) . . . . ?
O10 Ti1 O11 C35 -161.6(4) . . . . ?
O14 Ti2 O13 C41 165.6(10) . . . . ?
O5 Ti2 O13 C41 65.5(11) . . . . ?
O1 Ti2 O13 C41 -86.7(10) . . . . ?
O6 Ti2 O13 C41 -12.7(11) . . . . ?
O13 Ti2 O14 C44 -17.4(4) . . . . ?
O5 Ti2 O14 C44 83.6(4) . . . . ?
O1 Ti2 O14 C44 -113.9(4) . . . . ?
O6 Ti2 O14 C44 156.6(4) . . . . ?
O15 Ti2 O14 C44 167.9(4) . . . . ?
O25 Ti3 O26 C84 10.4(4) . . . . ?
O27 Ti3 O26 C84 114.7(4) . . . . ?
O18 Ti3 O26 C84 -81.2(4) . . . . ?
O17 Ti3 O26 C84 -143.5(6) . . . . ?
O24 Ti3 O26 C84 -160.4(4) . . . . ?
O30 Ti4 O29 C93 129.8(11) . . . . ?
O20 Ti4 O29 C93 31.8(11) . . . . ?
O16 Ti4 O29 C93 -119.5(11) . . . . ?
O21 Ti4 O29 C93 -46.2(11) . . . . ?
O29 Ti4 O30 C96 -33.8(5) . . . . ?
O20 Ti4 O30 C96 65.0(5) . . . . ?
O16 Ti4 O30 C96 -129.4(5) . . . . ?
O21 Ti4 O30 C96 128.5(7) . . . . ?
O28 Ti4 O30 C96 152.6(5) . . . . ?
Ti2 O1 C1 C14 -3.5(6) . . . . ?
Yb1 O1 C1 C14 -167.5(3) . . . . ?
Ti2 O1 C1 C2 175.7(3) . . . . ?
Yb1 O1 C1 C2 11.7(4) . . . . ?
Ti1 O2 C2 C3 -4.7(6) . . . . ?
Yb1 O2 C2 C3 165.7(3) . . . . ?
Ti1 O2 C2 C1 175.5(3) . . . . ?
Yb1 O2 C2 C1 -14.1(4) . . . . ?
O1 C1 C2 O2 1.1(5) . . . . ?
C14 C1 C2 O2 -179.6(4) . . . . ?
O1 C1 C2 C3 -178.6(4) . . . . ?
C14 C1 C2 C3 0.6(6) . . . . ?
O2 C2 C3 C12 179.4(4) . . . . ?
C1 C2 C3 C12 -0.8(6) . . . . ?
O2 C2 C3 C4 -1.0(6) . . . . ?
C1 C2 C3 C4 178.8(4) . . . . ?
Ti1 O3 C4 C3 -7.0(7) . . . . ?
Ti1 O3 C4 C5 172.0(3) . . . . ?
C2 C3 C4 O3 6.5(6) . . . . ?
C12 C3 C4 O3 -173.9(4) . . . . ?
C2 C3 C4 C5 -172.5(4) . . . . ?
C12 C3 C4 C5 7.1(6) . . . . ?
O3 C4 C5 C6 -6.5(7) . . . . ?
C3 C4 C5 C6 172.6(4) . . . . ?
O3 C4 C5 C10 173.5(4) . . . . ?
C3 C4 C5 C10 -7.5(6) . . . . ?
C10 C5 C6 C7 -0.3(8) . . . . ?
C4 C5 C6 C7 179.6(5) . . . . ?
C5 C6 C7 C8 -1.9(10) . . . . ?
C6 C7 C8 C9 1.9(11) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C8 C9 C10 C5 -2.4(8) . . . . ?
C8 C9 C10 C11 179.3(5) . . . . ?
C6 C5 C10 C9 2.4(7) . . . . ?
C4 C5 C10 C9 -177.5(4) . . . . ?
C6 C5 C10 C11 -179.3(5) . . . . ?
C4 C5 C10 C11 0.8(7) . . . . ?
C9 C10 C11 O4 3.0(7) . . . . ?
C5 C10 C11 O4 -175.3(4) . . . . ?
C9 C10 C11 C12 -175.7(4) . . . . ?
C5 C10 C11 C12 6.0(6) . . . . ?
C2 C3 C12 C13 -0.1(6) . . . . ?
C4 C3 C12 C13 -179.8(4) . . . . ?
C2 C3 C12 C11 179.5(4) . . . . ?
C4 C3 C12 C11 -0.2(6) . . . . ?
O4 C11 C12 C13 -5.4(7) . . . . ?
C10 C11 C12 C13 173.3(4) . . . . ?
O4 C11 C12 C3 175.0(4) . . . . ?
C10 C11 C12 C3 -6.3(6) . . . . ?
C3 C12 C13 C14 1.4(7) . . . . ?
C11 C12 C13 C14 -178.2(4) . . . . ?
O1 C1 C14 C13 179.8(4) . . . . ?
C2 C1 C14 C13 0.6(6) . . . . ?
C12 C13 C14 C1 -1.7(7) . . . . ?
Ti2 O5 C15 C28 -175.5(4) . . . . ?
Ti2 O5 C15 C16 3.8(5) . . . . ?
Ti2 O6 C16 C17 178.3(3) . . . . ?
Yb1 O6 C16 C17 18.8(6) . . . . ?
Ti2 O6 C16 C15 -2.9(4) . . . . ?
Yb1 O6 C16 C15 -162.4(3) . . . . ?
O5 C15 C16 O6 -0.3(6) . . . . ?
C28 C15 C16 O6 179.1(4) . . . . ?
O5 C15 C16 C17 178.6(4) . . . . ?
C28 C15 C16 C17 -2.1(7) . . . . ?
O6 C16 C17 C26 179.8(4) . . . . ?
C15 C16 C17 C26 1.1(6) . . . . ?
O6 C16 C17 C18 1.3(6) . . . . ?
C15 C16 C17 C18 -177.4(4) . . . . ?
Yb1 O7 C18 C17 -8.2(6) . . . . ?
Yb1 O7 C18 C19 173.7(3) . . . . ?
C16 C17 C18 O7 -6.7(6) . . . . ?
C26 C17 C18 O7 174.8(4) . . . . ?
C16 C17 C18 C19 171.3(4) . . . . ?
C26 C17 C18 C19 -7.1(6) . . . . ?
O7 C18 C19 C20 4.7(6) . . . . ?
C17 C18 C19 C20 -173.5(4) . . . . ?
O7 C18 C19 C24 -174.4(4) . . . . ?
C17 C18 C19 C24 7.5(6) . . . . ?
C24 C19 C20 C21 -0.1(7) . . . . ?
C18 C19 C20 C21 -179.2(4) . . . . ?
C19 C20 C21 C22 0.2(7) . . . . ?
C20 C21 C22 C23 0.0(7) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C22 C23 C24 C19 0.4(7) . . . . ?
C22 C23 C24 C25 179.0(4) . . . . ?
C20 C19 C24 C23 -0.1(6) . . . . ?
C18 C19 C24 C23 178.9(4) . . . . ?
C20 C19 C24 C25 -178.8(4) . . . . ?
C18 C19 C24 C25 0.2(6) . . . . ?
C23 C24 C25 O8 -4.6(7) . . . . ?
C19 C24 C25 O8 174.1(5) . . . . ?
C23 C24 C25 C26 173.1(4) . . . . ?
C19 C24 C25 C26 -8.2(6) . . . . ?
C16 C17 C26 C27 0.4(6) . . . . ?
C18 C17 C26 C27 178.9(4) . . . . ?
C16 C17 C26 C25 -179.5(4) . . . . ?
C18 C17 C26 C25 -1.0(6) . . . . ?
O8 C25 C26 C27 6.4(7) . . . . ?
C24 C25 C26 C27 -171.3(4) . . . . ?
O8 C25 C26 C17 -173.7(5) . . . . ?
C24 C25 C26 C17 8.6(6) . . . . ?
C17 C26 C27 C28 -1.0(7) . . . . ?
C25 C26 C27 C28 178.9(5) . . . . ?
O5 C15 C28 C27 -179.2(5) . . . . ?
C16 C15 C28 C27 1.5(7) . . . . ?
C26 C27 C28 C15 0.0(8) . . . . ?
Ti1 O9 C29 C31 148.7(12) . . . . ?
Ti1 O9 C29 C30 21.9(16) . . . . ?
Ti1 O10 C32 C33 -101.7(6) . . . . ?
Ti1 O10 C32 C34 131.1(5) . . . . ?
Ti1 O11 C35 C37 -159.5(4) . . . . ?
Ti1 O11 C35 C36 76.1(6) . . . . ?
Ti1 O12 C38 C39 78.2(4) . . . . ?
Yb1 O12 C38 C39 -115.5(3) . . . . ?
Ti1 O12 C38 C40 -47.5(4) . . . . ?
Yb1 O12 C38 C40 118.8(3) . . . . ?
Ti2 O13 C41 C42 -43.9(13) . . . . ?
Ti2 O13 C41 C43 -169.8(9) . . . . ?
Ti2 O14 C44 C46 -67.5(6) . . . . ?
Ti2 O14 C44 C45 167.6(4) . . . . ?
Ti2 O15 C47 C48 106.0(6) . . . . ?
Ti2 O15 C47 C49 -124.4(6) . . . . ?
Ti4 O16 C50 C63 -21.3(7) . . . . ?
Yb2 O16 C50 C63 -177.8(4) . . . . ?
Ti4 O16 C50 C51 159.4(3) . . . . ?
Yb2 O16 C50 C51 3.0(5) . . . . ?
Ti3 O17 C51 C52 -16.9(6) . . . . ?
Yb2 O17 C51 C52 172.6(3) . . . . ?
Ti3 O17 C51 C50 163.4(3) . . . . ?
Yb2 O17 C51 C50 -7.1(5) . . . . ?
O16 C50 C51 O17 2.5(6) . . . . ?
C63 C50 C51 O17 -176.8(4) . . . . ?
O16 C50 C51 C52 -177.2(4) . . . . ?
C63 C50 C51 C52 3.5(7) . . . . ?
O17 C51 C52 C61 179.9(4) . . . . ?
C50 C51 C52 C61 -0.4(6) . . . . ?
O17 C51 C52 C53 0.3(7) . . . . ?
C50 C51 C52 C53 -179.9(4) . . . . ?
Ti3 O18 C53 C52 2.3(7) . . . . ?
Ti3 O18 C53 C54 -177.6(3) . . . . ?
C51 C52 C53 O18 7.1(7) . . . . ?
C61 C52 C53 O18 -172.5(4) . . . . ?
C51 C52 C53 C54 -173.0(4) . . . . ?
C61 C52 C53 C54 7.5(6) . . . . ?
O18 C53 C54 C55 -4.4(7) . . . . ?
C52 C53 C54 C55 175.6(4) . . . . ?
O18 C53 C54 C59 174.9(4) . . . . ?
C52 C53 C54 C59 -5.1(6) . . . . ?
C59 C54 C55 C56 2.4(7) . . . . ?
C53 C54 C55 C56 -178.3(5) . . . . ?
C54 C55 C56 C57 -0.8(8) . . . . ?
C55 C56 C57 C58 -0.3(8) . . . . ?
C56 C57 C58 C59 -0.1(8) . . . . ?
C57 C58 C59 C54 1.7(7) . . . . ?
C57 C58 C59 C60 179.7(5) . . . . ?
C55 C54 C59 C58 -2.8(7) . . . . ?
C53 C54 C59 C58 177.9(4) . . . . ?
C55 C54 C59 C60 179.2(4) . . . . ?
C53 C54 C59 C60 -0.1(7) . . . . ?
C58 C59 C60 O19 4.1(7) . . . . ?
C54 C59 C60 O19 -177.9(5) . . . . ?
C58 C59 C60 C61 -175.2(4) . . . . ?
C54 C59 C60 C61 2.9(6) . . . . ?
C51 C52 C61 C62 -2.0(7) . . . . ?
C53 C52 C61 C62 177.5(4) . . . . ?
C51 C52 C61 C60 175.7(4) . . . . ?
C53 C52 C61 C60 -4.7(6) . . . . ?
O19 C60 C61 C62 -1.9(7) . . . . ?
C59 C60 C61 C62 177.3(4) . . . . ?
O19 C60 C61 C52 -179.7(5) . . . . ?
C59 C60 C61 C52 -0.5(6) . . . . ?
C52 C61 C62 C63 1.4(8) . . . . ?
C60 C61 C62 C63 -176.4(5) . . . . ?
O16 C50 C63 C62 176.6(5) . . . . ?
C51 C50 C63 C62 -4.1(8) . . . . ?
C61 C62 C63 C50 1.7(8) . . . . ?
Ti4 O20 C64 C77 177.0(4) . . . . ?
Ti4 O20 C64 C65 -2.9(5) . . . . ?
Ti4 O21 C65 C66 -179.8(4) . . . . ?
Yb2 O21 C65 C66 4.7(7) . . . . ?
Ti4 O21 C65 C64 -0.3(5) . . . . ?
Yb2 O21 C65 C64 -175.7(3) . . . . ?
O20 C64 C65 O21 1.9(6) . . . . ?
C77 C64 C65 O21 -178.0(4) . . . . ?
O20 C64 C65 C66 -178.5(4) . . . . ?
C77 C64 C65 C66 1.6(7) . . . . ?
O21 C65 C66 C75 177.5(4) . . . . ?
C64 C65 C66 C75 -2.0(6) . . . . ?
O21 C65 C66 C67 -2.3(7) . . . . ?
C64 C65 C66 C67 178.2(4) . . . . ?
Yb2 O22 C67 C66 -1.0(7) . . . . ?
Yb2 O22 C67 C68 179.1(3) . . . . ?
C65 C66 C67 O22 0.6(7) . . . . ?
C75 C66 C67 O22 -179.2(4) . . . . ?
C65 C66 C67 C68 -179.5(4) . . . . ?
C75 C66 C67 C68 0.7(6) . . . . ?
O22 C67 C68 C69 -2.6(7) . . . . ?
C66 C67 C68 C69 177.5(4) . . . . ?
O22 C67 C68 C73 177.8(4) . . . . ?
C66 C67 C68 C73 -2.1(7) . . . . ?
C73 C68 C69 C70 -1.5(8) . . . . ?
C67 C68 C69 C70 178.9(5) . . . . ?
C68 C69 C70 C71 0.6(9) . . . . ?
C69 C70 C71 C72 0.4(10) . . . . ?
C70 C71 C72 C73 -0.4(9) . . . . ?
C71 C72 C73 C68 -0.6(8) . . . . ?
C71 C72 C73 C74 178.3(5) . . . . ?
C69 C68 C73 C72 1.5(7) . . . . ?
C67 C68 C73 C72 -178.9(4) . . . . ?
C69 C68 C73 C74 -177.4(5) . . . . ?
C67 C68 C73 C74 2.2(7) . . . . ?
C72 C73 C74 O23 -0.3(7) . . . . ?
C68 C73 C74 O23 178.5(5) . . . . ?
C72 C73 C74 C75 -179.9(4) . . . . ?
C68 C73 C74 C75 -1.0(7) . . . . ?
C65 C66 C75 C76 0.5(7) . . . . ?
C67 C66 C75 C76 -179.7(4) . . . . ?
C65 C66 C75 C74 -179.2(4) . . . . ?
C67 C66 C75 C74 0.6(7) . . . . ?
O23 C74 C75 C76 0.3(7) . . . . ?
C73 C74 C75 C76 179.8(4) . . . . ?
O23 C74 C75 C66 -180.0(5) . . . . ?
C73 C74 C75 C66 -0.5(7) . . . . ?
C66 C75 C76 C77 1.5(7) . . . . ?
C74 C75 C76 C77 -178.8(5) . . . . ?
O20 C64 C77 C76 -179.5(5) . . . . ?
C65 C64 C77 C76 0.4(7) . . . . ?
C75 C76 C77 C64 -2.0(8) . . . . ?
Ti3 O24 C78 C79 44.1(11) . . . . ?
Ti3 O24 C78 C80 -179.3(5) . . . . ?
Ti3 O26 C84 C85 -157.3(4) . . . . ?
Ti3 O26 C84 C86 78.1(6) . . . . ?
Ti3 O27 C87 C88 75.8(5) . . . . ?
Yb2 O27 C87 C88 -107.6(4) . . . . ?
Ti3 O27 C87 C89 -50.4(5) . . . . ?
Yb2 O27 C87 C89 126.1(4) . . . . ?
Ti4 O28 C90 C91 -139.0(7) . . . . ?
Ti4 O28 C90 C92 78.0(10) . . . . ?
Ti4 O29 C93 C95 1.2(14) . . . . ?
Ti4 O29 C93 C94 -135.0(8) . . . . ?
Ti4 O30 C96 C98 -102.1(9) . . . . ?
Ti4 O30 C96 C97 113.6(8) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_squeeze
_database_code_depnum_ccdc_archive 'CCDC 1547945'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
#CCDC 1547945
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Weihui Fang'
_cambridge_user_crsid            wf250
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             ?
_cambridge_data_id               SP_B1_0081
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_THETM01_1_squeeze           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The data show a rapid drop off in intensity, falling below 3sigma(I)
around 1.0 angstrom. For refinement, the data are truncated to 0.95 angstrom,
with ca 62% observed at the 2sigma(I) level.
;
_vrf_PLAT234_1_squeeze           
;
PROBLEM: Large Hirshfeld Difference C57      --C58      .       0.26 Ang.  
RESPONSE: Atoms C57 and C58 belong to a coordinated isopropyl molecule. It may
be possible to model this molecule (and possibly some of the other coordinated
molecules) with split-atom sites. It was considered that this would add little
to the model, so it was not implemented.
;
_vrf_PLAT420_1_squeeze           
;
PROBLEM: D-H Without Acceptor       O1S      --H1S      .     Please Check 
RESPONSE: The isopropyl molecule occupies a site between four anthracene
groups. There is no conventional H-bond acceptor in the vicinity.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H80 O24 Ti4, C3 H8 O'
_chemical_formula_sum            'C83 H88 O25 Ti4'
_chemical_formula_weight         1677.13

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   30.907(3)
_cell_length_b                   17.5383(9)
_cell_length_c                   31.7979(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.233(2)
_cell_angle_gamma                90
_cell_volume                     17099(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9011
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      65.81

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             6992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.683
_shelx_estimated_absorpt_T_min   0.526
_shelx_estimated_absorpt_T_max   0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_special_details           
;
The data show a rapid drop off in intensity, falling below 3sigma(I) around
1.0 angstrom. For refinement, the data are truncated to 0.95 angstrom, with
ca 62% observed at the 2sigma(I) level to that resolution.

#------------------------------------------------------------------------------
 Resolution  #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#------------------------------------------------------------------------------
 Inf - 3.51     239    239    100.0    10.44      38.5   44.40  0.0258  0.0161
3.51 - 2.33     544    544    100.0    11.45       8.2   27.39  0.0505  0.0212
2.33 - 1.83     802    802    100.0    11.38       5.7   23.97  0.0850  0.0256
1.83 - 1.59     788    788    100.0    11.09       3.0   23.98  0.1140  0.0273
1.59 - 1.44     829    829    100.0     8.95       1.4   17.19  0.1428  0.0377
1.44 - 1.34     727    727    100.0     7.07       1.2   14.73  0.0931  0.0444
1.34 - 1.26     776    776    100.0     7.16       0.8   11.84  0.1225  0.0583
1.26 - 1.19     876    876    100.0     7.27       0.6    8.88  0.1504  0.0735
1.19 - 1.14     752    752    100.0     7.08       0.5    7.91  0.1759  0.0881
1.14 - 1.09     911    912     99.9     6.62       0.3    5.61  0.2421  0.1333
1.09 - 1.06     624    624    100.0     6.79       0.2    4.26  0.3064  0.1794
1.06 - 1.02     937    944     99.3     6.41       0.2    3.54  0.3754  0.2372
1.02 - 0.99     794    808     98.3     5.63       0.1    2.91  0.4391  0.3064
0.99 - 0.97     591    601     98.3     5.63       0.1    2.95  0.4558  0.2954
0.97 - 0.94     983    994     98.9     5.72       0.1    2.10  0.5760  0.4318
0.94 - 0.92     748    754     99.2     5.50       0.1    1.71  0.6500  0.5517
0.92 - 0.90     777    789     98.5     5.22       0.0    1.27  0.7387  0.7339
0.90 - 0.88     873    875     99.8     5.05       0.0    1.09  0.7687  0.8753
0.88 - 0.86     947    949     99.8     4.82       0.0    1.07  0.7781  0.8638
0.86 - 0.85     541    541    100.0     4.48       0.0    0.80  0.8693  1.2456
0.85 - 0.84     596    677     88.0     3.55       0.0    0.57  0.9154  1.6504
#------------------------------------------------------------------------------
0.94 - 0.84    4482   4585     97.8     4.82       0.0    1.12  0.7561  0.8483
 Inf - 0.84   15655  15801     99.1     6.86       1.6    8.54  0.0767  0.0382
#------------------------------------------------------------------------------
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82552
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.801
_diffrn_reflns_theta_max         54.238
_diffrn_reflns_theta_full        54.238
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10429
_reflns_number_gt                6519
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

Structure factors included contributions from the .fab file.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;The primary complex is clear. All atoms are refined with anisotropic ADPs,
but ISOR restraints are applied to the C atoms. It may be possible to model
some of the coordinated isopropyl molecules with split-atom sites, but this
adds little to the model, so was not implemented. The one isopropyl molecule
in the model is relatively clear. It is refined with a restrained geometry
and a single common isotropic ADP (which is large). The electron density
indicates further solvent molecules around 0.525,-0.139,0.598 and
0.248,0.282,0.979, but these could not easily be defined as isopropyl
molecules, so they were omitted and SQUEEZE has been applied.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1996P)²+50.8209P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10429
_refine_ls_number_parameters     986
_refine_ls_number_restraints     534
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0999
_refine_ls_wR_factor_ref         0.3407
_refine_ls_wR_factor_gt          0.2857
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.080

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 0.67314(6) 0.19095(12) 0.63645(7) 0.1165(7) Uani 1 1 d . . . . .
Ti2 Ti 0.40286(8) 0.20063(13) 0.54438(7) 0.1356(9) Uani 1 1 d . . . . .
Ti3 Ti 0.34801(5) 0.14542(10) 0.78911(7) 0.1089(6) Uani 1 1 d . . . . .
Ti4 Ti 0.61719(5) 0.14368(8) 0.88432(5) 0.0873(5) Uani 1 1 d . . . . .
O1 O 0.6313(3) 0.1462(4) 0.5906(2) 0.125(2) Uani 1 1 d . . . . .
O2 O 0.6164(2) 0.2410(4) 0.6516(2) 0.1042(18) Uani 1 1 d . . . . .
O3 O 0.4574(3) 0.1499(5) 0.5323(2) 0.138(3) Uani 1 1 d . . . . .
O4 O 0.4446(2) 0.2429(4) 0.5951(2) 0.119(2) Uani 1 1 d . . . . .
O5 O 0.4002(2) 0.1021(4) 0.5845(2) 0.1079(19) Uani 1 1 d . . . . .
O6 O 0.3580(2) 0.2348(4) 0.5780(3) 0.121(2) Uani 1 1 d . . . . .
O7 O 0.32230(19) 0.1993(4) 0.7396(3) 0.122(2) Uani 1 1 d . . . . .
O8 O 0.36291(18) 0.0661(3) 0.7422(2) 0.0954(16) Uani 1 1 d . . . . .
O9 O 0.40462(18) 0.1946(3) 0.7764(2) 0.1022(18) Uani 1 1 d . . . . .
O10 O 0.3905(2) 0.0840(3) 0.8289(2) 0.0990(17) Uani 1 1 d . . . . .
O11 O 0.56186(19) 0.0858(3) 0.89202(18) 0.0884(15) Uani 1 1 d . . . . .
O12 O 0.57537(16) 0.1965(3) 0.83938(18) 0.0849(15) Uani 1 1 d . . . . .
O13 O 0.62129(16) 0.0641(3) 0.8344(2) 0.0853(15) Uani 1 1 d . . . . .
O14 O 0.66238(17) 0.1929(3) 0.8562(2) 0.0905(16) Uani 1 1 d . . . . .
O15 O 0.69547(18) 0.2282(3) 0.6930(2) 0.1038(19) Uani 1 1 d . . . . .
O16 O 0.65218(19) 0.0998(4) 0.6731(2) 0.1043(19) Uani 1 1 d . . . . .
O17 O 0.7168(2) 0.1313(4) 0.6270(3) 0.133(3) Uani 1 1 d D . . . .
O18 O 0.6873(2) 0.2742(4) 0.6099(2) 0.134(3) Uani 1 1 d D . . . .
O19 O 0.4089(3) 0.2862(5) 0.5163(3) 0.173(4) Uani 1 1 d D . . . .
O20 O 0.3715(3) 0.1486(5) 0.5046(3) 0.160(3) Uani 1 1 d D . . . .
O21 O 0.30468(19) 0.0848(4) 0.7974(2) 0.115(2) Uani 1 1 d D . . . .
O22 O 0.3386(2) 0.2204(4) 0.8254(3) 0.135(3) Uani 1 1 d D . . . .
O23 O 0.6116(2) 0.2173(3) 0.92260(16) 0.0970(17) Uani 1 1 d D . . . .
O24 O 0.64881(18) 0.0801(3) 0.91815(19) 0.0956(16) Uani 1 1 d D . . . .
C1 C 0.5711(5) 0.1052(8) 0.5441(4) 0.135(4) Uani 1 1 d . U . . .
H1A H 0.589780 0.073874 0.529979 0.162 Uiso 1 1 calc R U . . .
C2 C 0.5894(4) 0.1498(6) 0.5796(3) 0.111(3) Uani 1 1 d . U . . .
C3 C 0.5606(3) 0.1962(5) 0.6003(3) 0.099(3) Uani 1 1 d . U . . .
C4 C 0.5766(3) 0.2406(5) 0.6359(3) 0.092(2) Uani 1 1 d . U . . .
C5 C 0.5471(3) 0.2901(5) 0.6564(3) 0.089(2) Uani 1 1 d . U . . .
C6 C 0.5628(3) 0.3375(5) 0.6888(3) 0.100(3) Uani 1 1 d . U . . .
H6A H 0.593028 0.337179 0.698919 0.119 Uiso 1 1 calc R U . . .
C7 C 0.5354(3) 0.3860(5) 0.7070(3) 0.100(3) Uani 1 1 d . U . . .
H7A H 0.546633 0.418553 0.729645 0.120 Uiso 1 1 calc R U . . .
C8 C 0.4918(3) 0.3870(6) 0.6923(4) 0.110(3) Uani 1 1 d . U . . .
H8A H 0.473085 0.420688 0.704801 0.132 Uiso 1 1 calc R U . . .
C9 C 0.4748(3) 0.3405(6) 0.6600(3) 0.106(3) Uani 1 1 d . U . . .
H9A H 0.444476 0.341688 0.650208 0.127 Uiso 1 1 calc R U . . .
C10 C 0.5024(3) 0.2910(5) 0.6413(3) 0.092(2) Uani 1 1 d . U . . .
C11 C 0.4860(3) 0.2431(5) 0.6063(3) 0.098(3) Uani 1 1 d . U . . .
C12 C 0.5137(3) 0.1974(5) 0.5851(3) 0.099(3) Uani 1 1 d . U . . .
C13 C 0.4992(4) 0.1518(7) 0.5495(4) 0.123(3) Uani 1 1 d . U . . .
C14 C 0.5280(5) 0.1064(7) 0.5300(4) 0.132(4) Uani 1 1 d . U . . .
H14A H 0.517080 0.075687 0.506456 0.159 Uiso 1 1 calc R U . . .
C15 C 0.3994(3) -0.1171(5) 0.6334(4) 0.105(3) Uani 1 1 d . U . . .
H15A H 0.406764 -0.160017 0.617527 0.126 Uiso 1 1 calc R U . . .
C16 C 0.3986(3) -0.0443(5) 0.6157(3) 0.103(3) Uani 1 1 d . U . . .
H16A H 0.405850 -0.037589 0.587753 0.124 Uiso 1 1 calc R U . . .
C17 C 0.3874(3) 0.0177(4) 0.6383(3) 0.086(2) Uani 1 1 d . U . . .
C18 C 0.3850(3) 0.0953(5) 0.6192(3) 0.092(2) Uani 1 1 d . U . . .
C19 C 0.3641(3) 0.1541(5) 0.6395(3) 0.094(2) Uani 1 1 d . U . . .
C20 C 0.3505(3) 0.2223(6) 0.6165(4) 0.108(3) Uani 1 1 d . U . . .
C21 C 0.3253(3) 0.2752(6) 0.6381(4) 0.114(3) Uani 1 1 d . U . . .
H21A H 0.313690 0.318646 0.622809 0.137 Uiso 1 1 calc R U . . .
C22 C 0.3177(3) 0.2676(6) 0.6758(4) 0.118(3) Uani 1 1 d . U . . .
H22A H 0.302143 0.306724 0.688088 0.141 Uiso 1 1 calc R U . . .
C23 C 0.3316(3) 0.2017(5) 0.7011(4) 0.102(3) Uani 1 1 d . U . . .
C24 C 0.3544(3) 0.1463(5) 0.6810(3) 0.092(2) Uani 1 1 d . U . . .
C25 C 0.3656(2) 0.0742(5) 0.7035(3) 0.087(2) Uani 1 1 d . U . . .
C26 C 0.3781(2) 0.0083(4) 0.6788(3) 0.080(2) Uani 1 1 d . U . . .
C27 C 0.3790(3) -0.0635(4) 0.6972(3) 0.086(2) Uani 1 1 d . U . . .
H27A H 0.372529 -0.069506 0.725425 0.103 Uiso 1 1 calc R U . . .
C28 C 0.3894(3) -0.1266(5) 0.6739(3) 0.097(2) Uani 1 1 d . U . . .
H28A H 0.389589 -0.176064 0.686062 0.116 Uiso 1 1 calc R U . . .
C29 C 0.4750(3) 0.2408(5) 0.7770(3) 0.102(3) Uani 1 1 d . U . . .
H29A H 0.464821 0.275243 0.754811 0.122 Uiso 1 1 calc R U . . .
C30 C 0.4447(2) 0.1898(4) 0.7931(3) 0.083(2) Uani 1 1 d . U . . .
C31 C 0.4606(2) 0.1383(4) 0.8260(2) 0.0741(19) Uani 1 1 d . U . . .
C32 C 0.4313(3) 0.0862(4) 0.8415(3) 0.081(2) Uani 1 1 d . U . . .
C33 C 0.4482(3) 0.0325(4) 0.8745(2) 0.081(2) Uani 1 1 d . U . . .
C34 C 0.4192(3) -0.0210(5) 0.8890(3) 0.100(3) Uani 1 1 d . U . . .
H34A H 0.389278 -0.022797 0.877589 0.121 Uiso 1 1 calc R U . . .
C35 C 0.4366(4) -0.0710(6) 0.9207(3) 0.116(3) Uani 1 1 d . U . . .
H35A H 0.417597 -0.106685 0.931402 0.139 Uiso 1 1 calc R U . . .
C36 C 0.4788(4) -0.0714(6) 0.9368(3) 0.120(3) Uani 1 1 d . U . . .
H36A H 0.488949 -0.107475 0.958103 0.144 Uiso 1 1 calc R U . . .
C37 C 0.5080(3) -0.0194(5) 0.9227(3) 0.099(3) Uani 1 1 d . U . . .
H37A H 0.537862 -0.019779 0.934273 0.118 Uiso 1 1 calc R U . . .
C38 C 0.4925(3) 0.0335(4) 0.8911(3) 0.082(2) Uani 1 1 d . U . . .
C39 C 0.5225(3) 0.0877(4) 0.8752(2) 0.0733(19) Uani 1 1 d . U . . .
C40 C 0.5060(2) 0.1389(4) 0.8424(2) 0.0691(18) Uani 1 1 d . U . . .
C41 C 0.5345(3) 0.1913(4) 0.8261(3) 0.079(2) Uani 1 1 d . U . . .
C42 C 0.5172(3) 0.2407(5) 0.7926(3) 0.097(3) Uani 1 1 d . U . . .
H42A H 0.536393 0.274736 0.780872 0.117 Uiso 1 1 calc R U . . .
C43 C 0.6158(3) -0.1249(5) 0.7566(4) 0.103(3) Uani 1 1 d . U . . .
H43A H 0.609069 -0.173741 0.766970 0.124 Uiso 1 1 calc R U . . .
C44 C 0.6187(3) -0.0632(5) 0.7835(3) 0.093(2) Uani 1 1 d . U . . .
H44A H 0.612965 -0.069681 0.811903 0.111 Uiso 1 1 calc R U . . .
C45 C 0.6300(2) 0.0081(4) 0.7698(3) 0.080(2) Uani 1 1 d . U . . .
C46 C 0.6341(2) 0.0718(4) 0.7982(3) 0.078(2) Uani 1 1 d . U . . .
C47 C 0.6542(2) 0.1420(4) 0.7858(3) 0.0758(19) Uani 1 1 d . U . . .
C48 C 0.6687(2) 0.1963(4) 0.8161(3) 0.079(2) Uani 1 1 d . U . . .
C49 C 0.6944(2) 0.2576(4) 0.8035(3) 0.088(2) Uani 1 1 d . U . . .
H49A H 0.706850 0.292722 0.824294 0.105 Uiso 1 1 calc R U . . .
C50 C 0.7014(2) 0.2671(5) 0.7633(3) 0.089(2) Uani 1 1 d . U . . .
H50A H 0.717569 0.310214 0.756193 0.107 Uiso 1 1 calc R U . . .
C51 C 0.6859(2) 0.2161(5) 0.7314(3) 0.088(2) Uani 1 1 d . U . . .
C52 C 0.6623(2) 0.1512(4) 0.7430(3) 0.082(2) Uani 1 1 d . U . . .
C53 C 0.6502(2) 0.0929(5) 0.7121(3) 0.086(2) Uani 1 1 d . U . . .
C54 C 0.6366(2) 0.0177(4) 0.7280(3) 0.085(2) Uani 1 1 d . U . . .
C55 C 0.6325(3) -0.0451(5) 0.7002(4) 0.107(3) Uani 1 1 d . U . . .
H55A H 0.636666 -0.038530 0.671355 0.128 Uiso 1 1 calc R U . . .
C56 C 0.6224(3) -0.1169(6) 0.7150(4) 0.117(3) Uani 1 1 d . U . . .
H56A H 0.620218 -0.159654 0.696527 0.140 Uiso 1 1 calc R U . . .
C57 C 0.7319(3) 0.0551(6) 0.6255(4) 0.147(4) Uani 1 1 d D U . . .
H57A H 0.706580 0.020983 0.616037 0.177 Uiso 1 1 calc R U . . .
C58 C 0.7521(4) 0.0309(7) 0.6679(4) 0.180(6) Uani 1 1 d D U . . .
H58A H 0.762393 -0.021822 0.666536 0.271 Uiso 1 1 calc R U . . .
H58B H 0.776825 0.064304 0.677397 0.271 Uiso 1 1 calc R U . . .
H58C H 0.730546 0.034041 0.687948 0.271 Uiso 1 1 calc R U . . .
C59 C 0.7640(5) 0.0501(10) 0.5945(5) 0.241(9) Uani 1 1 d D U . . .
H59A H 0.774483 -0.002464 0.593260 0.362 Uiso 1 1 calc R U . . .
H59B H 0.749951 0.065428 0.566359 0.362 Uiso 1 1 calc R U . . .
H59C H 0.788616 0.084075 0.603295 0.362 Uiso 1 1 calc R U . . .
C60 C 0.7188(3) 0.3240(5) 0.5965(3) 0.106(3) Uani 1 1 d D U . . .
H60A H 0.739254 0.340957 0.621669 0.127 Uiso 1 1 calc R U . . .
C61 C 0.7437(3) 0.2872(6) 0.5656(3) 0.129(4) Uani 1 1 d D U . . .
H61A H 0.765169 0.323184 0.556948 0.193 Uiso 1 1 calc R U . . .
H61B H 0.758779 0.242202 0.578525 0.193 Uiso 1 1 calc R U . . .
H61C H 0.723722 0.271589 0.540656 0.193 Uiso 1 1 calc R U . . .
C62 C 0.6954(4) 0.3921(6) 0.5760(5) 0.180(6) Uani 1 1 d D U . . .
H62A H 0.716746 0.427460 0.566471 0.271 Uiso 1 1 calc R U . . .
H62B H 0.675060 0.375468 0.551625 0.271 Uiso 1 1 calc R U . . .
H62C H 0.679301 0.417795 0.596542 0.271 Uiso 1 1 calc R U . . .
C63 C 0.4069(4) 0.3120(7) 0.4746(4) 0.176(6) Uani 1 1 d D U . . .
H63A H 0.391428 0.272845 0.455419 0.212 Uiso 1 1 calc R U . . .
C64 C 0.4523(5) 0.3209(13) 0.4636(6) 0.287(12) Uani 1 1 d D U . . .
H64A H 0.451140 0.338975 0.434357 0.430 Uiso 1 1 calc R U . . .
H64B H 0.468142 0.357910 0.482861 0.430 Uiso 1 1 calc R U . . .
H64C H 0.467290 0.271580 0.466478 0.430 Uiso 1 1 calc R U . . .
C65 C 0.3834(6) 0.3851(8) 0.4679(5) 0.211(7) Uani 1 1 d D U . . .
H65A H 0.382883 0.400827 0.438250 0.317 Uiso 1 1 calc R U . . .
H65B H 0.353508 0.378957 0.474469 0.317 Uiso 1 1 calc R U . . .
H65C H 0.398367 0.424086 0.486464 0.317 Uiso 1 1 calc R U . . .
C66 C 0.3698(5) 0.0743(7) 0.4865(4) 0.188(6) Uani 1 1 d D U . . .
H66A H 0.397713 0.047188 0.496356 0.226 Uiso 1 1 calc R U . . .
C67 C 0.3645(8) 0.0793(12) 0.4397(4) 0.308(13) Uani 1 1 d D U . . .
H67A H 0.363445 0.027753 0.427613 0.462 Uiso 1 1 calc R U . . .
H67B H 0.337398 0.106237 0.429740 0.462 Uiso 1 1 calc R U . . .
H67C H 0.389280 0.107038 0.430612 0.462 Uiso 1 1 calc R U . . .
C68 C 0.3331(5) 0.0308(7) 0.5005(5) 0.202(7) Uani 1 1 d D U . . .
H68A H 0.332209 -0.020284 0.487905 0.303 Uiso 1 1 calc R U . . .
H68B H 0.337248 0.026530 0.531447 0.303 Uiso 1 1 calc R U . . .
H68C H 0.305664 0.057353 0.491300 0.303 Uiso 1 1 calc R U . . .
C69 C 0.2884(4) 0.0190(6) 0.8138(5) 0.177(6) Uani 1 1 d D U . . .
H69A H 0.301071 0.021014 0.844331 0.212 Uiso 1 1 calc R U . . .
C70 C 0.3061(5) -0.0510(5) 0.7994(6) 0.205(7) Uani 1 1 d D U . . .
H70A H 0.292947 -0.094503 0.812415 0.308 Uiso 1 1 calc R U . . .
H70B H 0.299640 -0.054438 0.768479 0.308 Uiso 1 1 calc R U . . .
H70C H 0.337760 -0.051699 0.807489 0.308 Uiso 1 1 calc R U . . .
C71 C 0.2421(3) 0.0197(8) 0.8163(7) 0.209(7) Uani 1 1 d D U . . .
H71A H 0.233534 -0.028732 0.828163 0.314 Uiso 1 1 calc R U . . .
H71B H 0.235092 0.061802 0.834457 0.314 Uiso 1 1 calc R U . . .
H71C H 0.226364 0.026385 0.787776 0.314 Uiso 1 1 calc R U . . .
C72 C 0.3007(4) 0.2366(7) 0.8446(4) 0.167(5) Uani 1 1 d D U . . .
H72A H 0.276295 0.207736 0.828150 0.201 Uiso 1 1 calc R U . . .
C73 C 0.2888(4) 0.3167(6) 0.8411(5) 0.189(6) Uani 1 1 d D U . . .
H73A H 0.262479 0.325387 0.854749 0.284 Uiso 1 1 calc R U . . .
H73B H 0.312713 0.347788 0.855066 0.284 Uiso 1 1 calc R U . . .
H73C H 0.283031 0.330871 0.811101 0.284 Uiso 1 1 calc R U . . .
C74 C 0.3045(7) 0.2074(11) 0.8881(5) 0.275(11) Uani 1 1 d D U . . .
H74A H 0.277894 0.219480 0.900516 0.412 Uiso 1 1 calc R U . . .
H74B H 0.308624 0.152044 0.887799 0.412 Uiso 1 1 calc R U . . .
H74C H 0.329616 0.231266 0.904995 0.412 Uiso 1 1 calc R U . . .
C75 C 0.6273(3) 0.2269(5) 0.9665(2) 0.112(3) Uani 1 1 d D U . . .
H75A H 0.651989 0.190593 0.974183 0.134 Uiso 1 1 calc R U . . .
C76 C 0.5922(4) 0.2090(6) 0.9926(3) 0.143(4) Uani 1 1 d D U . . .
H76A H 0.603111 0.215629 1.022641 0.215 Uiso 1 1 calc R U . . .
H76B H 0.567439 0.243394 0.984880 0.215 Uiso 1 1 calc R U . . .
H76C H 0.582653 0.156119 0.987481 0.215 Uiso 1 1 calc R U . . .
C77 C 0.6436(3) 0.3055(5) 0.9743(3) 0.118(3) Uani 1 1 d D U . . .
H77A H 0.654305 0.311680 1.004466 0.177 Uiso 1 1 calc R U . . .
H77B H 0.667364 0.315288 0.957378 0.177 Uiso 1 1 calc R U . . .
H77C H 0.619814 0.341755 0.966309 0.177 Uiso 1 1 calc R U . . .
C78 C 0.6571(4) 0.0104(5) 0.9371(4) 0.148(4) Uani 1 1 d D U . . .
H78A H 0.636405 0.017571 0.958494 0.178 Uiso 1 1 calc R U . . .
C79 C 0.6358(5) -0.0550(5) 0.9183(5) 0.178(6) Uani 1 1 d D U . . .
H79A H 0.645035 -0.100084 0.935372 0.267 Uiso 1 1 calc R U . . .
H79B H 0.604192 -0.048637 0.917080 0.267 Uiso 1 1 calc R U . . .
H79C H 0.643518 -0.061583 0.889581 0.267 Uiso 1 1 calc R U . . .
C80 C 0.6947(5) 0.0032(7) 0.9676(5) 0.201(7) Uani 1 1 d D U . . .
H80A H 0.696740 -0.049116 0.978473 0.301 Uiso 1 1 calc R U . . .
H80B H 0.720861 0.015063 0.954241 0.301 Uiso 1 1 calc R U . . .
H80C H 0.692558 0.038712 0.991002 0.301 Uiso 1 1 calc R U . . .
O1S O 0.5081(8) -0.0319(12) 0.7080(7) 0.381(9) Uiso 1 1 d D U . . .
H1S H 0.482023 -0.041411 0.697597 0.572 Uiso 1 1 d R U . . .
C1S C 0.5219(7) 0.0351(14) 0.6881(7) 0.381(9) Uiso 1 1 d D U . . .
H2S H 0.553104 0.045113 0.699353 0.458 Uiso 1 1 calc R U . . .
C2S C 0.5193(10) 0.0214(18) 0.6420(6) 0.381(9) Uiso 1 1 d D U . . .
H3S H 0.528780 0.067202 0.628019 0.572 Uiso 1 1 calc R U . . .
H4S H 0.538318 -0.021455 0.636749 0.572 Uiso 1 1 calc R U . . .
H5S H 0.489176 0.009289 0.630541 0.572 Uiso 1 1 calc R U . . .
C3S C 0.4962(11) 0.1012(12) 0.6973(9) 0.381(9) Uiso 1 1 d D U . . .
H6S H 0.506365 0.146224 0.683212 0.572 Uiso 1 1 calc R U . . .
H7S H 0.465385 0.091979 0.686937 0.572 Uiso 1 1 calc R U . . .
H8S H 0.499383 0.109775 0.728002 0.572 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ti1 O17 1.763(6) . ?
Ti1 O18 1.769(6) . ?
Ti1 O15 1.955(7) . ?
Ti1 O1 1.985(8) . ?
Ti1 O2 2.071(6) . ?
Ti1 O16 2.127(6) . ?
Ti2 O20 1.751(8) . ?
Ti2 O19 1.768(7) . ?
Ti2 O6 1.950(9) . ?
Ti2 O3 1.986(10) . ?
Ti2 O4 2.071(8) . ?
Ti2 O5 2.154(7) . ?
Ti3 O21 1.755(6) . ?
Ti3 O22 1.797(7) . ?
Ti3 O7 1.922(9) . ?
Ti3 O10 2.016(7) . ?
Ti3 O9 2.037(5) . ?
Ti3 O8 2.133(6) . ?
Ti4 O24 1.759(5) . ?
Ti4 O23 1.798(5) . ?
Ti4 O14 1.951(6) . ?
Ti4 O12 2.027(5) . ?
Ti4 O11 2.029(5) . ?
Ti4 O13 2.128(6) . ?
O1 C2 1.300(13) . ?
O2 C4 1.267(11) . ?
O3 C13 1.340(14) . ?
O4 C11 1.285(11) . ?
O5 C18 1.259(11) . ?
O6 C20 1.293(13) . ?
O7 C23 1.292(13) . ?
O8 C25 1.250(10) . ?
O9 C30 1.288(10) . ?
O10 C32 1.274(10) . ?
O11 C39 1.267(9) . ?
O12 C41 1.284(9) . ?
O13 C46 1.270(10) . ?
O14 C48 1.318(10) . ?
O15 C51 1.311(11) . ?
O16 C53 1.256(10) . ?
O17 C57 1.418(8) . ?
O18 C60 1.412(7) . ?
O19 C63 1.394(9) . ?
O20 C66 1.422(9) . ?
O21 C69 1.388(9) . ?
O22 C72 1.417(9) . ?
O23 C75 1.429(8) . ?
O24 C78 1.372(8) . ?
C1 C14 1.350(17) . ?
C1 C2 1.431(15) . ?
C1 H1A 0.9500 . ?
C2 C3 1.426(14) . ?
C3 C4 1.412(13) . ?
C3 C12 1.467(14) . ?
C4 C5 1.468(12) . ?
C5 C6 1.364(13) . ?
C5 C10 1.406(12) . ?
C6 C7 1.378(13) . ?
C6 H6A 0.9500 . ?
C7 C8 1.368(13) . ?
C7 H7A 0.9500 . ?
C8 C9 1.364(14) . ?
C8 H8A 0.9500 . ?
C9 C10 1.400(13) . ?
C9 H9A 0.9500 . ?
C10 C11 1.434(13) . ?
C11 C12 1.406(13) . ?
C12 C13 1.412(15) . ?
C13 C14 1.396(17) . ?
C14 H14A 0.9500 . ?
C15 C28 1.371(13) . ?
C15 C16 1.396(13) . ?
C15 H15A 0.9500 . ?
C16 C17 1.371(12) . ?
C16 H16A 0.9500 . ?
C17 C26 1.363(12) . ?
C17 C18 1.490(12) . ?
C18 C19 1.415(13) . ?
C19 C24 1.397(13) . ?
C19 C20 1.435(13) . ?
C20 C21 1.439(15) . ?
C21 C22 1.259(15) . ?
C21 H21A 0.9500 . ?
C22 C23 1.442(14) . ?
C22 H22A 0.9500 . ?
C23 C24 1.401(14) . ?
C24 C25 1.473(12) . ?
C25 C26 1.477(12) . ?
C26 C27 1.387(11) . ?
C27 C28 1.391(12) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C42 1.337(12) . ?
C29 C30 1.436(11) . ?
C29 H29A 0.9500 . ?
C30 C31 1.422(11) . ?
C31 C32 1.418(10) . ?
C31 C40 1.433(11) . ?
C32 C33 1.459(12) . ?
C33 C38 1.404(12) . ?
C33 C34 1.415(11) . ?
C34 C35 1.392(14) . ?
C34 H34A 0.9500 . ?
C35 C36 1.340(15) . ?
C35 H35A 0.9500 . ?
C36 C37 1.396(13) . ?
C36 H36A 0.9500 . ?
C37 C38 1.406(12) . ?
C37 H37A 0.9500 . ?
C38 C39 1.463(10) . ?
C39 C40 1.421(10) . ?
C40 C41 1.415(10) . ?
C41 C42 1.425(11) . ?
C42 H42A 0.9500 . ?
C43 C56 1.371(14) . ?
C43 C44 1.375(13) . ?
C43 H43A 0.9500 . ?
C44 C45 1.382(11) . ?
C44 H44A 0.9500 . ?
C45 C54 1.381(12) . ?
C45 C46 1.433(11) . ?
C46 C47 1.458(11) . ?
C47 C48 1.387(11) . ?
C47 C52 1.422(12) . ?
C48 C49 1.423(11) . ?
C49 C50 1.333(12) . ?
C49 H49A 0.9500 . ?
C50 C51 1.390(12) . ?
C50 H50A 0.9500 . ?
C51 C52 1.426(11) . ?
C52 C53 1.435(12) . ?
C53 C54 1.492(12) . ?
C54 C55 1.407(13) . ?
C55 C56 1.392(14) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.476(9) . ?
C57 C59 1.487(9) . ?
C57 H57A 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.474(8) . ?
C60 C62 1.501(8) . ?
C60 H60A 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.475(9) . ?
C63 C64 1.496(9) . ?
C63 H63A 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.480(9) . ?
C66 C67 1.481(9) . ?
C66 H66A 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C71 1.440(9) . ?
C69 C70 1.444(9) . ?
C69 H69A 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.452(9) . ?
C72 C74 1.465(9) . ?
C72 H72A 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C77 1.479(8) . ?
C75 C76 1.481(8) . ?
C75 H75A 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.416(8) . ?
C78 C80 1.423(8) . ?
C78 H78A 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O1S C1S 1.426(10) . ?
O1S H1S 0.8499 . ?
C1S C3S 1.458(10) . ?
C1S C2S 1.478(10) . ?
C1S H2S 1.0000 . ?
C2S H3S 0.9800 . ?
C2S H4S 0.9800 . ?
C2S H5S 0.9800 . ?
C3S H6S 0.9800 . ?
C3S H7S 0.9800 . ?
C3S H8S 0.9800 . ?

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
O17 Ti1 O18 99.6(3) . . ?
O17 Ti1 O15 99.5(3) . . ?
O18 Ti1 O15 94.8(3) . . ?
O17 Ti1 O1 94.7(4) . . ?
O18 Ti1 O1 98.9(4) . . ?
O15 Ti1 O1 158.3(2) . . ?
O17 Ti1 O2 168.5(3) . . ?
O18 Ti1 O2 91.7(3) . . ?
O15 Ti1 O2 81.8(3) . . ?
O1 Ti1 O2 81.1(3) . . ?
O17 Ti1 O16 86.6(3) . . ?
O18 Ti1 O16 173.1(3) . . ?
O15 Ti1 O16 81.0(3) . . ?
O1 Ti1 O16 83.7(3) . . ?
O2 Ti1 O16 82.3(2) . . ?
O20 Ti2 O19 99.3(4) . . ?
O20 Ti2 O6 100.9(4) . . ?
O19 Ti2 O6 98.3(4) . . ?
O20 Ti2 O3 91.9(4) . . ?
O19 Ti2 O3 97.9(4) . . ?
O6 Ti2 O3 157.5(3) . . ?
O20 Ti2 O4 169.5(4) . . ?
O19 Ti2 O4 89.6(4) . . ?
O6 Ti2 O4 83.1(3) . . ?
O3 Ti2 O4 81.4(3) . . ?
O20 Ti2 O5 87.2(3) . . ?
O19 Ti2 O5 173.5(4) . . ?
O6 Ti2 O5 80.7(3) . . ?
O3 Ti2 O5 81.5(3) . . ?
O4 Ti2 O5 83.9(3) . . ?
O21 Ti3 O22 99.1(3) . . ?
O21 Ti3 O7 100.1(3) . . ?
O22 Ti3 O7 94.7(4) . . ?
O21 Ti3 O10 91.8(3) . . ?
O22 Ti3 O10 97.7(3) . . ?
O7 Ti3 O10 161.2(3) . . ?
O21 Ti3 O9 167.7(3) . . ?
O22 Ti3 O9 91.7(3) . . ?
O7 Ti3 O9 84.6(3) . . ?
O10 Ti3 O9 81.0(2) . . ?
O21 Ti3 O8 86.9(3) . . ?
O22 Ti3 O8 173.4(3) . . ?
O7 Ti3 O8 81.4(3) . . ?
O10 Ti3 O8 84.8(2) . . ?
O9 Ti3 O8 82.5(2) . . ?
O24 Ti4 O23 97.8(3) . . ?
O24 Ti4 O14 100.7(3) . . ?
O23 Ti4 O14 97.3(2) . . ?
O24 Ti4 O12 167.8(3) . . ?
O23 Ti4 O12 92.4(3) . . ?
O14 Ti4 O12 84.5(2) . . ?
O24 Ti4 O11 91.2(2) . . ?
O23 Ti4 O11 97.0(3) . . ?
O14 Ti4 O11 159.9(3) . . ?
O12 Ti4 O11 80.9(2) . . ?
O24 Ti4 O13 87.7(3) . . ?
O23 Ti4 O13 174.5(2) . . ?
O14 Ti4 O13 80.6(2) . . ?
O12 Ti4 O13 82.4(2) . . ?
O11 Ti4 O13 83.8(2) . . ?
C2 O1 Ti1 135.5(7) . . ?
C4 O2 Ti1 135.7(6) . . ?
C13 O3 Ti2 135.1(8) . . ?
C11 O4 Ti2 136.0(7) . . ?
C18 O5 Ti2 129.9(6) . . ?
C20 O6 Ti2 133.8(7) . . ?
C23 O7 Ti3 132.3(6) . . ?
C25 O8 Ti3 131.3(5) . . ?
C30 O9 Ti3 134.1(5) . . ?
C32 O10 Ti3 136.1(5) . . ?
C39 O11 Ti4 135.7(4) . . ?
C41 O12 Ti4 135.4(4) . . ?
C46 O13 Ti4 131.4(5) . . ?
C48 O14 Ti4 131.7(5) . . ?
C51 O15 Ti1 135.2(5) . . ?
C53 O16 Ti1 132.1(6) . . ?
C57 O17 Ti1 145.7(6) . . ?
C60 O18 Ti1 151.2(7) . . ?
C63 O19 Ti2 139.4(9) . . ?
C66 O20 Ti2 139.3(9) . . ?
C69 O21 Ti3 151.7(7) . . ?
C72 O22 Ti3 129.3(7) . . ?
C75 O23 Ti4 134.1(5) . . ?
C78 O24 Ti4 153.2(5) . . ?
C14 C1 C2 121.9(12) . . ?
C14 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
O1 C2 C3 124.3(10) . . ?
O1 C2 C1 117.8(11) . . ?
C3 C2 C1 117.9(11) . . ?
C4 C3 C2 120.5(9) . . ?
C4 C3 C12 119.2(9) . . ?
C2 C3 C12 120.3(9) . . ?
O2 C4 C3 122.9(8) . . ?
O2 C4 C5 116.7(8) . . ?
C3 C4 C5 120.4(9) . . ?
C6 C5 C10 119.4(9) . . ?
C6 C5 C4 121.0(8) . . ?
C10 C5 C4 119.6(9) . . ?
C5 C6 C7 121.0(9) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C8 C7 C6 119.6(10) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C9 C8 C7 121.3(10) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 119.5(9) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C9 C10 C5 119.2(9) . . ?
C9 C10 C11 121.2(9) . . ?
C5 C10 C11 119.6(9) . . ?
O4 C11 C12 120.7(10) . . ?
O4 C11 C10 117.4(9) . . ?
C12 C11 C10 122.0(9) . . ?
C11 C12 C13 123.8(10) . . ?
C11 C12 C3 119.1(9) . . ?
C13 C12 C3 117.2(10) . . ?
O3 C13 C14 116.1(12) . . ?
O3 C13 C12 122.4(12) . . ?
C14 C13 C12 121.5(12) . . ?
C1 C14 C13 121.2(12) . . ?
C1 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C28 C15 C16 119.7(9) . . ?
C28 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 120.4(9) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C26 C17 C16 119.8(8) . . ?
C26 C17 C18 119.3(8) . . ?
C16 C17 C18 120.9(9) . . ?
O5 C18 C19 124.9(8) . . ?
O5 C18 C17 116.1(9) . . ?
C19 C18 C17 118.9(9) . . ?
C24 C19 C18 121.6(8) . . ?
C24 C19 C20 118.6(9) . . ?
C18 C19 C20 119.8(10) . . ?
O6 C20 C19 123.2(11) . . ?
O6 C20 C21 120.9(10) . . ?
C19 C20 C21 115.9(11) . . ?
C22 C21 C20 124.3(11) . . ?
C22 C21 H21A 117.9 . . ?
C20 C21 H21A 117.9 . . ?
C21 C22 C23 122.5(11) . . ?
C21 C22 H22A 118.7 . . ?
C23 C22 H22A 118.7 . . ?
O7 C23 C24 126.5(9) . . ?
O7 C23 C22 117.9(10) . . ?
C24 C23 C22 115.6(11) . . ?
C19 C24 C23 122.9(9) . . ?
C19 C24 C25 118.6(8) . . ?
C23 C24 C25 118.3(9) . . ?
O8 C25 C24 122.4(9) . . ?
O8 C25 C26 119.2(7) . . ?
C24 C25 C26 118.3(9) . . ?
C17 C26 C27 120.8(8) . . ?
C17 C26 C25 120.6(7) . . ?
C27 C26 C25 118.5(8) . . ?
C26 C27 C28 119.4(8) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
C15 C28 C27 119.9(8) . . ?
C15 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C42 C29 C30 121.0(8) . . ?
C42 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
O9 C30 C31 124.8(7) . . ?
O9 C30 C29 116.6(7) . . ?
C31 C30 C29 118.6(7) . . ?
C32 C31 C30 119.1(7) . . ?
C32 C31 C40 121.2(7) . . ?
C30 C31 C40 119.7(6) . . ?
O10 C32 C31 124.2(8) . . ?
O10 C32 C33 117.2(7) . . ?
C31 C32 C33 118.6(7) . . ?
C38 C33 C34 120.9(8) . . ?
C38 C33 C32 120.5(6) . . ?
C34 C33 C32 118.6(8) . . ?
C35 C34 C33 116.8(10) . . ?
C35 C34 H34A 121.6 . . ?
C33 C34 H34A 121.6 . . ?
C36 C35 C34 123.3(9) . . ?
C36 C35 H35A 118.3 . . ?
C34 C35 H35A 118.3 . . ?
C35 C36 C37 120.7(10) . . ?
C35 C36 H36A 119.6 . . ?
C37 C36 H36A 119.6 . . ?
C36 C37 C38 119.0(10) . . ?
C36 C37 H37A 120.5 . . ?
C38 C37 H37A 120.5 . . ?
C33 C38 C37 119.3(7) . . ?
C33 C38 C39 120.5(7) . . ?
C37 C38 C39 120.2(8) . . ?
O11 C39 C40 124.3(6) . . ?
O11 C39 C38 117.0(7) . . ?
C40 C39 C38 118.8(8) . . ?
C41 C40 C39 119.7(7) . . ?
C41 C40 C31 119.8(6) . . ?
C39 C40 C31 120.4(6) . . ?
O12 C41 C40 124.0(7) . . ?
O12 C41 C42 117.6(6) . . ?
C40 C41 C42 118.4(7) . . ?
C29 C42 C41 122.4(7) . . ?
C29 C42 H42A 118.8 . . ?
C41 C42 H42A 118.8 . . ?
C56 C43 C44 120.8(9) . . ?
C56 C43 H43A 119.6 . . ?
C44 C43 H43A 119.6 . . ?
C43 C44 C45 121.1(9) . . ?
C43 C44 H44A 119.5 . . ?
C45 C44 H44A 119.5 . . ?
C54 C45 C44 119.1(8) . . ?
C54 C45 C46 120.0(7) . . ?
C44 C45 C46 120.8(8) . . ?
O13 C46 C45 118.5(7) . . ?
O13 C46 C47 121.8(7) . . ?
C45 C46 C47 119.7(8) . . ?
C48 C47 C52 120.4(7) . . ?
C48 C47 C46 120.2(8) . . ?
C52 C47 C46 119.2(7) . . ?
O14 C48 C47 124.6(7) . . ?
O14 C48 C49 117.5(7) . . ?
C47 C48 C49 117.8(8) . . ?
C50 C49 C48 121.8(8) . . ?
C50 C49 H49A 119.1 . . ?
C48 C49 H49A 119.1 . . ?
C49 C50 C51 122.4(8) . . ?
C49 C50 H50A 118.8 . . ?
C51 C50 H50A 118.8 . . ?
O15 C51 C50 118.6(7) . . ?
O15 C51 C52 123.6(8) . . ?
C50 C51 C52 117.7(8) . . ?
C47 C52 C51 119.7(8) . . ?
C47 C52 C53 120.8(7) . . ?
C51 C52 C53 119.3(8) . . ?
O16 C53 C52 124.5(8) . . ?
O16 C53 C54 118.0(8) . . ?
C52 C53 C54 117.3(8) . . ?
C45 C54 C55 119.8(8) . . ?
C45 C54 C53 121.0(8) . . ?
C55 C54 C53 119.1(9) . . ?
C56 C55 C54 120.1(10) . . ?
C56 C55 H55A 119.9 . . ?
C54 C55 H55A 119.9 . . ?
C43 C56 C55 119.0(10) . . ?
C43 C56 H56A 120.5 . . ?
C55 C56 H56A 120.5 . . ?
O17 C57 C58 110.1(8) . . ?
O17 C57 C59 109.1(8) . . ?
C58 C57 C59 110.4(8) . . ?
O17 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
C59 C57 H57A 109.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O18 C60 C61 111.5(7) . . ?
O18 C60 C62 108.2(7) . . ?
C61 C60 C62 108.8(7) . . ?
O18 C60 H60A 109.4 . . ?
C61 C60 H60A 109.4 . . ?
C62 C60 H60A 109.4 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O19 C63 C65 112.5(9) . . ?
O19 C63 C64 109.0(9) . . ?
C65 C63 C64 109.5(9) . . ?
O19 C63 H63A 108.6 . . ?
C65 C63 H63A 108.6 . . ?
C64 C63 H63A 108.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O20 C66 C68 110.0(9) . . ?
O20 C66 C67 110.3(9) . . ?
C68 C66 C67 109.9(9) . . ?
O20 C66 H66A 108.9 . . ?
C68 C66 H66A 108.9 . . ?
C67 C66 H66A 108.9 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O21 C69 C71 115.1(9) . . ?
O21 C69 C70 114.6(8) . . ?
C71 C69 C70 116.3(9) . . ?
O21 C69 H69A 102.7 . . ?
C71 C69 H69A 102.7 . . ?
C70 C69 H69A 102.7 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O22 C72 C73 112.1(9) . . ?
O22 C72 C74 111.3(9) . . ?
C73 C72 C74 113.6(9) . . ?
O22 C72 H72A 106.4 . . ?
C73 C72 H72A 106.4 . . ?
C74 C72 H72A 106.4 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O23 C75 C77 109.9(6) . . ?
O23 C75 C76 109.8(7) . . ?
C77 C75 C76 111.2(7) . . ?
O23 C75 H75A 108.6 . . ?
C77 C75 H75A 108.6 . . ?
C76 C75 H75A 108.6 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O24 C78 C79 119.0(7) . . ?
O24 C78 C80 118.0(7) . . ?
C79 C78 C80 120.8(8) . . ?
O24 C78 H78A 94.9 . . ?
C79 C78 H78A 94.9 . . ?
C80 C78 H78A 94.9 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C1S O1S H1S 108.1 . . ?
O1S C1S C3S 111.3(11) . . ?
O1S C1S C2S 109.0(10) . . ?
C3S C1S C2S 111.5(11) . . ?
O1S C1S H2S 108.3 . . ?
C3S C1S H2S 108.3 . . ?
C2S C1S H2S 108.3 . . ?
C1S C2S H3S 109.5 . . ?
C1S C2S H4S 109.5 . . ?
H3S C2S H4S 109.5 . . ?
C1S C2S H5S 109.5 . . ?
H3S C2S H5S 109.5 . . ?
H4S C2S H5S 109.5 . . ?
C1S C3S H6S 109.5 . . ?
C1S C3S H7S 109.5 . . ?
H6S C3S H7S 109.5 . . ?
C1S C3S H8S 109.5 . . ?
H6S C3S H8S 109.5 . . ?
H7S C3S H8S 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O18 Ti1 O17 C57 -159.9(12) . . . . ?
O15 Ti1 O17 C57 103.5(12) . . . . ?
O1 Ti1 O17 C57 -60.1(13) . . . . ?
O2 Ti1 O17 C57 8(3) . . . . ?
O16 Ti1 O17 C57 23.3(12) . . . . ?
O17 Ti1 O18 C60 -32.3(13) . . . . ?
O15 Ti1 O18 C60 68.2(13) . . . . ?
O1 Ti1 O18 C60 -128.7(13) . . . . ?
O2 Ti1 O18 C60 150.0(13) . . . . ?
O20 Ti2 O19 C63 -21.8(13) . . . . ?
O6 Ti2 O19 C63 -124.4(12) . . . . ?
O3 Ti2 O19 C63 71.4(13) . . . . ?
O4 Ti2 O19 C63 152.7(12) . . . . ?
O19 Ti2 O20 C66 134.6(12) . . . . ?
O6 Ti2 O20 C66 -125.1(12) . . . . ?
O3 Ti2 O20 C66 36.3(12) . . . . ?
O4 Ti2 O20 C66 -14(3) . . . . ?
O5 Ti2 O20 C66 -45.1(12) . . . . ?
O22 Ti3 O21 C69 -106.3(16) . . . . ?
O7 Ti3 O21 C69 157.2(16) . . . . ?
O10 Ti3 O21 C69 -8.2(16) . . . . ?
O9 Ti3 O21 C69 46(3) . . . . ?
O8 Ti3 O21 C69 76.5(16) . . . . ?
O21 Ti3 O22 C72 -16.7(9) . . . . ?
O7 Ti3 O22 C72 84.3(9) . . . . ?
O10 Ti3 O22 C72 -109.8(9) . . . . ?
O9 Ti3 O22 C72 169.0(9) . . . . ?
O24 Ti4 O23 C75 1.4(7) . . . . ?
O14 Ti4 O23 C75 -100.6(7) . . . . ?
O12 Ti4 O23 C75 174.6(7) . . . . ?
O11 Ti4 O23 C75 93.6(7) . . . . ?
O23 Ti4 O24 C78 124.1(19) . . . . ?
O14 Ti4 O24 C78 -136.8(19) . . . . ?
O12 Ti4 O24 C78 -22(3) . . . . ?
O11 Ti4 O24 C78 26.9(19) . . . . ?
O13 Ti4 O24 C78 -56.9(19) . . . . ?
Ti1 O1 C2 C3 3.1(16) . . . . ?
Ti1 O1 C2 C1 -177.8(7) . . . . ?
C14 C1 C2 O1 -179.0(11) . . . . ?
C14 C1 C2 C3 0.2(16) . . . . ?
O1 C2 C3 C4 -1.8(14) . . . . ?
C1 C2 C3 C4 179.1(9) . . . . ?
O1 C2 C3 C12 179.0(9) . . . . ?
C1 C2 C3 C12 -0.1(13) . . . . ?
Ti1 O2 C4 C3 3.2(13) . . . . ?
Ti1 O2 C4 C5 -176.1(5) . . . . ?
C2 C3 C4 O2 -1.1(13) . . . . ?
C12 C3 C4 O2 178.1(8) . . . . ?
C2 C3 C4 C5 178.1(8) . . . . ?
C12 C3 C4 C5 -2.7(12) . . . . ?
O2 C4 C5 C6 4.3(12) . . . . ?
C3 C4 C5 C6 -175.0(8) . . . . ?
O2 C4 C5 C10 -178.4(7) . . . . ?
C3 C4 C5 C10 2.3(12) . . . . ?
C10 C5 C6 C7 0.3(13) . . . . ?
C4 C5 C6 C7 177.6(8) . . . . ?
C5 C6 C7 C8 -0.4(14) . . . . ?
C6 C7 C8 C9 0.4(15) . . . . ?
C7 C8 C9 C10 -0.3(15) . . . . ?
C8 C9 C10 C5 0.2(13) . . . . ?
C8 C9 C10 C11 -177.8(8) . . . . ?
C6 C5 C10 C9 -0.2(12) . . . . ?
C4 C5 C10 C9 -177.6(8) . . . . ?
C6 C5 C10 C11 177.9(8) . . . . ?
C4 C5 C10 C11 0.5(11) . . . . ?
Ti2 O4 C11 C12 -10.8(13) . . . . ?
Ti2 O4 C11 C10 169.7(6) . . . . ?
C9 C10 C11 O4 -5.5(12) . . . . ?
C5 C10 C11 O4 176.5(7) . . . . ?
C9 C10 C11 C12 175.1(8) . . . . ?
C5 C10 C11 C12 -3.0(12) . . . . ?
O4 C11 C12 C13 3.1(13) . . . . ?
C10 C11 C12 C13 -177.4(8) . . . . ?
O4 C11 C12 C3 -176.9(8) . . . . ?
C10 C11 C12 C3 2.6(12) . . . . ?
C4 C3 C12 C11 0.3(12) . . . . ?
C2 C3 C12 C11 179.5(8) . . . . ?
C4 C3 C12 C13 -179.7(8) . . . . ?
C2 C3 C12 C13 -0.5(12) . . . . ?
Ti2 O3 C13 C14 -179.1(7) . . . . ?
Ti2 O3 C13 C12 0.4(15) . . . . ?
C11 C12 C13 O3 1.7(15) . . . . ?
C3 C12 C13 O3 -178.3(8) . . . . ?
C11 C12 C13 C14 -178.9(9) . . . . ?
C3 C12 C13 C14 1.1(14) . . . . ?
C2 C1 C14 C13 0.4(18) . . . . ?
O3 C13 C14 C1 178.4(10) . . . . ?
C12 C13 C14 C1 -1.1(17) . . . . ?
C28 C15 C16 C17 -0.8(15) . . . . ?
C15 C16 C17 C26 1.8(13) . . . . ?
C15 C16 C17 C18 -178.0(8) . . . . ?
Ti2 O5 C18 C19 2.3(13) . . . . ?
Ti2 O5 C18 C17 178.5(5) . . . . ?
C26 C17 C18 O5 169.6(7) . . . . ?
C16 C17 C18 O5 -10.6(12) . . . . ?
C26 C17 C18 C19 -14.0(12) . . . . ?
C16 C17 C18 C19 165.8(8) . . . . ?
O5 C18 C19 C24 -169.5(8) . . . . ?
C17 C18 C19 C24 14.5(12) . . . . ?
O5 C18 C19 C20 13.4(13) . . . . ?
C17 C18 C19 C20 -162.6(8) . . . . ?
Ti2 O6 C20 C19 -27.1(14) . . . . ?
Ti2 O6 C20 C21 156.7(7) . . . . ?
C24 C19 C20 O6 179.9(8) . . . . ?
C18 C19 C20 O6 -2.9(14) . . . . ?
C24 C19 C20 C21 -3.8(13) . . . . ?
C18 C19 C20 C21 173.4(8) . . . . ?
O6 C20 C21 C22 -178.2(11) . . . . ?
C19 C20 C21 C22 5.4(16) . . . . ?
C20 C21 C22 C23 -3.6(18) . . . . ?
Ti3 O7 C23 C24 23.1(15) . . . . ?
Ti3 O7 C23 C22 -156.7(7) . . . . ?
C21 C22 C23 O7 179.9(10) . . . . ?
C21 C22 C23 C24 0.0(15) . . . . ?
C18 C19 C24 C23 -176.5(8) . . . . ?
C20 C19 C24 C23 0.7(13) . . . . ?
C18 C19 C24 C25 -1.3(12) . . . . ?
C20 C19 C24 C25 175.8(7) . . . . ?
O7 C23 C24 C19 -178.5(9) . . . . ?
C22 C23 C24 C19 1.4(13) . . . . ?
O7 C23 C24 C25 6.4(14) . . . . ?
C22 C23 C24 C25 -173.8(8) . . . . ?
Ti3 O8 C25 C24 -5.4(12) . . . . ?
Ti3 O8 C25 C26 178.0(5) . . . . ?
C19 C24 C25 O8 171.1(8) . . . . ?
C23 C24 C25 O8 -13.5(12) . . . . ?
C19 C24 C25 C26 -12.2(11) . . . . ?
C23 C24 C25 C26 163.1(7) . . . . ?
C16 C17 C26 C27 -1.3(12) . . . . ?
C18 C17 C26 C27 178.4(7) . . . . ?
C16 C17 C26 C25 -179.4(8) . . . . ?
C18 C17 C26 C25 0.4(11) . . . . ?
O8 C25 C26 C17 -170.6(7) . . . . ?
C24 C25 C26 C17 12.7(11) . . . . ?
O8 C25 C26 C27 11.3(11) . . . . ?
C24 C25 C26 C27 -165.5(7) . . . . ?
C17 C26 C27 C28 -0.1(12) . . . . ?
C25 C26 C27 C28 178.0(7) . . . . ?
C16 C15 C28 C27 -0.6(14) . . . . ?
C26 C27 C28 C15 1.1(13) . . . . ?
Ti3 O9 C30 C31 6.2(13) . . . . ?
Ti3 O9 C30 C29 -173.8(6) . . . . ?
C42 C29 C30 O9 179.4(9) . . . . ?
C42 C29 C30 C31 -0.6(14) . . . . ?
O9 C30 C31 C32 1.6(12) . . . . ?
C29 C30 C31 C32 -178.4(8) . . . . ?
O9 C30 C31 C40 -179.4(8) . . . . ?
C29 C30 C31 C40 0.6(12) . . . . ?
Ti3 O10 C32 C31 -4.0(13) . . . . ?
Ti3 O10 C32 C33 174.6(5) . . . . ?
C30 C31 C32 O10 -2.7(12) . . . . ?
C40 C31 C32 O10 178.3(7) . . . . ?
C30 C31 C32 C33 178.6(7) . . . . ?
C40 C31 C32 C33 -0.4(11) . . . . ?
O10 C32 C33 C38 -177.5(7) . . . . ?
C31 C32 C33 C38 1.2(11) . . . . ?
O10 C32 C33 C34 3.3(11) . . . . ?
C31 C32 C33 C34 -178.0(7) . . . . ?
C38 C33 C34 C35 1.1(12) . . . . ?
C32 C33 C34 C35 -179.7(8) . . . . ?
C33 C34 C35 C36 -1.6(15) . . . . ?
C34 C35 C36 C37 1.1(18) . . . . ?
C35 C36 C37 C38 -0.1(16) . . . . ?
C34 C33 C38 C37 -0.3(12) . . . . ?
C32 C33 C38 C37 -179.4(7) . . . . ?
C34 C33 C38 C39 178.4(7) . . . . ?
C32 C33 C38 C39 -0.8(11) . . . . ?
C36 C37 C38 C33 -0.2(13) . . . . ?
C36 C37 C38 C39 -178.9(8) . . . . ?
Ti4 O11 C39 C40 -0.3(12) . . . . ?
Ti4 O11 C39 C38 179.9(5) . . . . ?
C33 C38 C39 O11 179.3(7) . . . . ?
C37 C38 C39 O11 -2.1(11) . . . . ?
C33 C38 C39 C40 -0.5(11) . . . . ?
C37 C38 C39 C40 178.1(7) . . . . ?
O11 C39 C40 C41 1.0(11) . . . . ?
C38 C39 C40 C41 -179.3(7) . . . . ?
O11 C39 C40 C31 -178.4(7) . . . . ?
C38 C39 C40 C31 1.4(10) . . . . ?
C32 C31 C40 C41 179.7(7) . . . . ?
C30 C31 C40 C41 0.7(11) . . . . ?
C32 C31 C40 C39 -0.9(11) . . . . ?
C30 C31 C40 C39 -179.9(7) . . . . ?
Ti4 O12 C41 C40 -0.8(13) . . . . ?
Ti4 O12 C41 C42 -179.8(6) . . . . ?
C39 C40 C41 O12 -0.4(12) . . . . ?
C31 C40 C41 O12 178.9(7) . . . . ?
C39 C40 C41 C42 178.6(7) . . . . ?
C31 C40 C41 C42 -2.1(11) . . . . ?
C30 C29 C42 C41 -0.8(16) . . . . ?
O12 C41 C42 C29 -178.8(9) . . . . ?
C40 C41 C42 C29 2.2(14) . . . . ?
C56 C43 C44 C45 -2.3(14) . . . . ?
C43 C44 C45 C54 2.7(12) . . . . ?
C43 C44 C45 C46 -178.4(8) . . . . ?
Ti4 O13 C46 C45 -175.4(5) . . . . ?
Ti4 O13 C46 C47 7.1(10) . . . . ?
C54 C45 C46 O13 169.1(7) . . . . ?
C44 C45 C46 O13 -9.8(11) . . . . ?
C54 C45 C46 C47 -13.3(10) . . . . ?
C44 C45 C46 C47 167.8(7) . . . . ?
O13 C46 C47 C48 14.3(11) . . . . ?
C45 C46 C47 C48 -163.2(7) . . . . ?
O13 C46 C47 C52 -171.3(7) . . . . ?
C45 C46 C47 C52 11.2(10) . . . . ?
Ti4 O14 C48 C47 -26.3(11) . . . . ?
Ti4 O14 C48 C49 157.6(5) . . . . ?
C52 C47 C48 O14 179.4(7) . . . . ?
C46 C47 C48 O14 -6.3(11) . . . . ?
C52 C47 C48 C49 -4.5(10) . . . . ?
C46 C47 C48 C49 169.9(7) . . . . ?
O14 C48 C49 C50 -177.9(7) . . . . ?
C47 C48 C49 C50 5.7(11) . . . . ?
C48 C49 C50 C51 -3.0(13) . . . . ?
Ti1 O15 C51 C50 -163.9(6) . . . . ?
Ti1 O15 C51 C52 19.5(13) . . . . ?
C49 C50 C51 O15 -177.8(8) . . . . ?
C49 C50 C51 C52 -0.9(12) . . . . ?
C48 C47 C52 C51 0.8(11) . . . . ?
C46 C47 C52 C51 -173.6(7) . . . . ?
C48 C47 C52 C53 175.6(7) . . . . ?
C46 C47 C52 C53 1.2(11) . . . . ?
O15 C51 C52 C47 178.7(7) . . . . ?
C50 C51 C52 C47 2.0(11) . . . . ?
O15 C51 C52 C53 3.8(12) . . . . ?
C50 C51 C52 C53 -172.9(7) . . . . ?
Ti1 O16 C53 C52 0.8(12) . . . . ?
Ti1 O16 C53 C54 -175.6(5) . . . . ?
C47 C52 C53 O16 172.6(7) . . . . ?
C51 C52 C53 O16 -12.6(12) . . . . ?
C47 C52 C53 C54 -10.9(11) . . . . ?
C51 C52 C53 C54 163.9(7) . . . . ?
C44 C45 C54 C55 -1.1(12) . . . . ?
C46 C45 C54 C55 179.9(7) . . . . ?
C44 C45 C54 C53 -177.9(7) . . . . ?
C46 C45 C54 C53 3.1(11) . . . . ?
O16 C53 C54 C45 -174.3(7) . . . . ?
C52 C53 C54 C45 9.0(11) . . . . ?
O16 C53 C54 C55 8.8(11) . . . . ?
C52 C53 C54 C55 -167.9(7) . . . . ?
C45 C54 C55 C56 -0.8(13) . . . . ?
C53 C54 C55 C56 176.1(8) . . . . ?
C44 C43 C56 C55 0.3(15) . . . . ?
C54 C55 C56 C43 1.2(15) . . . . ?
Ti1 O17 C57 C58 -87.5(14) . . . . ?
Ti1 O17 C57 C59 151.3(11) . . . . ?
Ti1 O18 C60 C61 65.8(16) . . . . ?
Ti1 O18 C60 C62 -174.6(11) . . . . ?
Ti2 O19 C63 C65 137.0(13) . . . . ?
Ti2 O19 C63 C64 -101.4(16) . . . . ?
Ti2 O20 C66 C68 106.0(15) . . . . ?
Ti2 O20 C66 C67 -132.6(13) . . . . ?
Ti3 O21 C69 C71 163.0(13) . . . . ?
Ti3 O21 C69 C70 -58(2) . . . . ?
Ti3 O22 C72 C73 -132.0(11) . . . . ?
Ti3 O22 C72 C74 99.5(14) . . . . ?
Ti4 O23 C75 C77 136.1(7) . . . . ?
Ti4 O23 C75 C76 -101.3(9) . . . . ?
Ti4 O24 C78 C79 20(3) . . . . ?
Ti4 O24 C78 C80 -176.1(13) . . . . ?



