# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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#######################################################################

data_cu_wyy05_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2232724'
loop_
_audit_author_name
_audit_author_address
'Wuping Liao'
;Changchun institute of applied chemistry, CAS
China
;
_audit_update_record             
;
2022-12-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C279 H346 N4 O54 Tb2 Ti13'
_chemical_formula_sum            'C279 H346 N4 O54 Tb2 Ti13'
_chemical_formula_weight         5560.12

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'
N N 0.0311 0.0180 '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                   22.7598(7)
_cell_length_b                   26.3415(9)
_cell_length_c                   31.6172(11)
_cell_angle_alpha                94.269(2)
_cell_angle_beta                 93.7680(10)
_cell_angle_gamma                90.1350(10)
_cell_volume                     18861.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9312
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      45.89

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_F_000             5792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    4.438
_shelx_estimated_absorpt_T_min   0.404
_shelx_estimated_absorpt_T_max   0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            230042
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.814
_diffrn_reflns_theta_max         45.969
_diffrn_reflns_theta_full        45.970
_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             31751
_reflns_number_gt                22575
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
Owing to disorder in the tBu groups, a number of restraints were
applied and listed as follows:
dfix 2.1 0.01 h1 h30l h2 h3
sadi c67 c68 c67 c69 c67 c70
DFIX 1.51 0.01 c174 c177
DANG 2.55 0.01 c38 c39 c38 c40 c39 c40
DFIX 1.54 0.01 c107 c108 c107 c109 c107 c110
DFIX 1.54 0.01 c7 c8
DFIX 1.54 0.01 c37 c39
DFIX 1.47 0.01 n3 c311 n3 c312
DFIX 1.54 0.01 c177 c178 c177 c179 c177 c180
DANG 2.55 0.01 c178 c179 c178 c180 c179 c180
FREE c59 c60
FREE c248 c250
FREE c178 c179
FREE c178 c180
FREE c179 c180
ISOR 0.01 c29 c50 c59 c104 c108 c110 c159 c177 c178 c179
ISOR 0.01 c180 c239 c248 c250  c259 c60 c109 c118 c259
ISOR 0.01 c40 c68 n3 c79 c154 c9 c39 c47 c69
ISOR 0.01 c14 c175 c312 c33 c311 c57
ISOR 0.01 c173 c307
DELU 0.02 c312 c311 n3
FREE C174 C178
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1168P)²+149.8386P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31751
_refine_ls_number_parameters     3172
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_ref         0.2565
_refine_ls_wR_factor_gt          0.2237
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.9301(6) 0.3028(5) 0.4314(5) 0.090 Uani 1 1 d . . . . .
C2 C 0.9830(6) 0.3284(6) 0.4515(5) 0.105 Uani 1 1 d . . . . .
C3 C 0.9774(7) 0.3620(6) 0.4842(5) 0.108 Uani 1 1 d . . . . .
H3A H 1.0124 0.3766 0.4981 0.130 Uiso 1 1 calc R U . . .
C4 C 0.9254(8) 0.3772(6) 0.4994(5) 0.117 Uani 1 1 d . . . . .
C5 C 0.8735(7) 0.3534(6) 0.4795(4) 0.102 Uani 1 1 d . . . . .
H5A H 0.8364 0.3635 0.4892 0.122 Uiso 1 1 calc R U . . .
C6 C 0.8753(6) 0.3159(5) 0.4462(4) 0.089 Uani 1 1 d . . . . .
C7 C 0.9204(9) 0.4160(8) 0.5357(5) 0.147 Uani 1 1 d D . . . .
C8 C 0.9560(12) 0.4015(11) 0.5756(6) 0.242 Uani 1 1 d D . . . .
H8A H 0.9933 0.3863 0.5676 0.363 Uiso 1 1 calc R U . . .
H8B H 0.9639 0.4320 0.5948 0.363 Uiso 1 1 calc R U . . .
H8C H 0.9335 0.3769 0.5899 0.363 Uiso 1 1 calc R U . . .
C9 C 0.9621(13) 0.4623(11) 0.5264(9) 0.240 Uani 1 1 d . U . . .
H9A H 1.0022 0.4498 0.5229 0.360 Uiso 1 1 calc R U . . .
H9B H 0.9471 0.4771 0.5003 0.360 Uiso 1 1 calc R U . . .
H9C H 0.9626 0.4884 0.5502 0.360 Uiso 1 1 calc R U . . .
C10 C 0.8634(10) 0.4393(9) 0.5401(8) 0.213 Uani 1 1 d . . . . .
H10A H 0.8655 0.4640 0.5650 0.320 Uiso 1 1 calc R U . . .
H10B H 0.8520 0.4567 0.5146 0.320 Uiso 1 1 calc R U . . .
H10C H 0.8342 0.4129 0.5439 0.320 Uiso 1 1 calc R U . . .
C11 C 1.0890(7) 0.2231(7) 0.4268(7) 0.130 Uani 1 1 d . . . . .
C12 C 1.1104(7) 0.1805(7) 0.4420(7) 0.139 Uani 1 1 d . . . . .
C13 C 1.1071(9) 0.1758(11) 0.4862(7) 0.193 Uani 1 1 d . . . . .
H13A H 1.1226 0.1457 0.4974 0.232 Uiso 1 1 calc R U . . .
C14 C 1.0838(8) 0.2102(7) 0.5130(6) 0.127 Uani 1 1 d . U . . .
C15 C 1.0632(7) 0.2550(7) 0.4947(7) 0.128 Uani 1 1 d . . . . .
H15A H 1.0462 0.2806 0.5127 0.153 Uiso 1 1 calc R U . . .
C16 C 1.0663(7) 0.2643(5) 0.4510(6) 0.115 Uani 1 1 d . . . . .
C17 C 1.0801(10) 0.2041(7) 0.5594(6) 0.150 Uani 1 1 d . . . . .
C18 C 1.0997(12) 0.1506(7) 0.5726(7) 0.196 Uani 1 1 d . . . . .
H18A H 1.0963 0.1489 0.6032 0.295 Uiso 1 1 calc R U . . .
H18B H 1.0745 0.1244 0.5569 0.295 Uiso 1 1 calc R U . . .
H18C H 1.1407 0.1449 0.5659 0.295 Uiso 1 1 calc R U . . .
C19 C 1.0162(11) 0.2118(14) 0.5731(7) 0.279 Uani 1 1 d . . . . .
H19A H 1.0153 0.2075 0.6036 0.419 Uiso 1 1 calc R U . . .
H19B H 1.0031 0.2462 0.5674 0.419 Uiso 1 1 calc R U . . .
H19C H 0.9900 0.1867 0.5571 0.419 Uiso 1 1 calc R U . . .
C20 C 1.1258(14) 0.2426(8) 0.5839(8) 0.240 Uani 1 1 d . . . . .
H20A H 1.1246 0.2397 0.6146 0.361 Uiso 1 1 calc R U . . .
H20B H 1.1654 0.2346 0.5752 0.361 Uiso 1 1 calc R U . . .
H20C H 1.1157 0.2774 0.5773 0.361 Uiso 1 1 calc R U . . .
C21 C 1.0528(8) 0.0953(7) 0.3653(6) 0.130 Uani 1 1 d . . . . .
C22 C 1.0185(6) 0.0538(8) 0.3525(5) 0.116 Uani 1 1 d . . . . .
C23 C 1.0268(9) 0.0101(8) 0.3721(7) 0.154 Uani 1 1 d . . . . .
H23A H 1.0014 -0.0182 0.3642 0.184 Uiso 1 1 calc R U . . .
C24 C 1.0724(8) 0.0059(7) 0.4040(6) 0.133 Uani 1 1 d . . . . .
C25 C 1.1036(8) 0.0486(6) 0.4173(6) 0.124 Uani 1 1 d . . . . .
H25A H 1.1306 0.0466 0.4413 0.149 Uiso 1 1 calc R U . . .
C26 C 1.1001(8) 0.0944(7) 0.3995(6) 0.127 Uani 1 1 d . . . . .
C27 C 1.0755(14) -0.0472(9) 0.4219(8) 0.203 Uani 1 1 d . . . . .
C28 C 1.1286(11) -0.0472(10) 0.4564(8) 0.221 Uani 1 1 d . . . . .
H28A H 1.1207 -0.0234 0.4806 0.332 Uiso 1 1 calc R U . . .
H28B H 1.1336 -0.0815 0.4660 0.332 Uiso 1 1 calc R U . . .
H28C H 1.1646 -0.0367 0.4440 0.332 Uiso 1 1 calc R U . . .
C29 C 1.0168(18) -0.0494(15) 0.4484(13) 0.342 Uani 1 1 d . U . . .
H29A H 1.0175 -0.0210 0.4703 0.513 Uiso 1 1 calc R U . . .
H29B H 0.9817 -0.0470 0.4290 0.513 Uiso 1 1 calc R U . . .
H29C H 1.0157 -0.0817 0.4620 0.513 Uiso 1 1 calc R U . . .
C30 C 1.0906(19) -0.0851(11) 0.3850(12) 0.400 Uani 1 1 d . . . . .
H30A H 1.0931 -0.1195 0.3949 0.600 Uiso 1 1 calc R U . . .
H30B H 1.0599 -0.0843 0.3619 0.600 Uiso 1 1 calc R U . . .
H30C H 1.1286 -0.0757 0.3748 0.600 Uiso 1 1 calc R U . . .
C31 C 0.9608(6) 0.0704(5) 0.2389(5) 0.095 Uani 1 1 d . . . . .
C32 C 0.9819(5) 0.0744(6) 0.1993(5) 0.088 Uani 1 1 d . . . . .
C33 C 1.0419(7) 0.0680(7) 0.1943(6) 0.125 Uani 1 1 d . U . . .
H33A H 1.0570 0.0704 0.1672 0.150 Uiso 1 1 calc R U . . .
C34 C 1.0790(6) 0.0583(8) 0.2284(5) 0.125 Uani 1 1 d . . . . .
C35 C 1.0583(6) 0.0532(7) 0.2669(7) 0.142 Uani 1 1 d . . . . .
H35A H 1.0845 0.0436 0.2895 0.170 Uiso 1 1 calc R U . . .
C36 C 0.9992(6) 0.0617(6) 0.2742(5) 0.106 Uani 1 1 d . . . . .
C37 C 1.1457(11) 0.0472(8) 0.2263(11) 0.320 Uani 1 1 d D . . . .
C38 C 1.1606(7) 0.0336(7) 0.1759(6) 0.238 Uani 1 1 d D . . . .
H38A H 1.1423 0.0010 0.1655 0.358 Uiso 1 1 calc R U . . .
H38B H 1.1449 0.0605 0.1586 0.358 Uiso 1 1 calc R U . . .
H38C H 1.2033 0.0315 0.1740 0.358 Uiso 1 1 calc R U . . .
C39 C 1.1755(11) 0.0979(7) 0.2396(7) 0.214 Uani 1 1 d D U . . .
H39A H 1.1576 0.1243 0.2227 0.321 Uiso 1 1 calc R U . . .
H39B H 1.1706 0.1068 0.2698 0.321 Uiso 1 1 calc R U . . .
H39C H 1.2175 0.0955 0.2348 0.321 Uiso 1 1 calc R U . . .
C40 C 1.1688(14) 0.0024(8) 0.2499(8) 0.263 Uani 1 1 d D U . . .
H40A H 1.1469 -0.0285 0.2392 0.394 Uiso 1 1 calc R U . . .
H40B H 1.2107 -0.0023 0.2454 0.394 Uiso 1 1 calc R U . . .
H40C H 1.1638 0.0091 0.2803 0.394 Uiso 1 1 calc R U . . .
C41 C 0.8463(5) 0.0329(5) 0.1635(4) 0.084 Uani 1 1 d . . . . .
C42 C 0.8196(5) -0.0150(5) 0.1630(4) 0.085 Uani 1 1 d . . . . .
C43 C 0.8467(7) -0.0586(6) 0.1438(5) 0.108 Uani 1 1 d . . . . .
H43A H 0.8286 -0.0910 0.1444 0.130 Uiso 1 1 calc R U . . .
C44 C 0.8983(7) -0.0547(6) 0.1243(6) 0.133 Uani 1 1 d . . . . .
C45 C 0.9269(8) -0.0085(6) 0.1293(6) 0.135 Uani 1 1 d . . . . .
H45A H 0.9644 -0.0060 0.1180 0.162 Uiso 1 1 calc R U . . .
C46 C 0.9041(6) 0.0351(6) 0.1498(5) 0.102 Uani 1 1 d . . . . .
C47 C 0.9342(12) -0.1050(10) 0.1061(9) 0.176 Uani 1 1 d . U . . .
C48 C 0.9503(15) -0.0845(10) 0.0630(9) 0.313 Uani 1 1 d . . . . .
H48A H 0.9142 -0.0763 0.0464 0.469 Uiso 1 1 calc R U . . .
H48B H 0.9747 -0.0537 0.0688 0.469 Uiso 1 1 calc R U . . .
H48C H 0.9722 -0.1106 0.0470 0.469 Uiso 1 1 calc R U . . .
C49 C 0.9824(12) -0.1182(8) 0.1333(8) 0.206 Uani 1 1 d . . . . .
H49A H 1.0108 -0.0899 0.1370 0.310 Uiso 1 1 calc R U . . .
H49B H 0.9685 -0.1252 0.1610 0.310 Uiso 1 1 calc R U . . .
H49C H 1.0013 -0.1486 0.1208 0.310 Uiso 1 1 calc R U . . .
C50 C 0.8905(14) -0.1493(12) 0.1008(10) 0.255 Uani 1 1 d . U . . .
H50A H 0.8567 -0.1406 0.0819 0.382 Uiso 1 1 calc R U . . .
H50B H 0.9097 -0.1797 0.0884 0.382 Uiso 1 1 calc R U . . .
H50C H 0.8769 -0.1563 0.1286 0.382 Uiso 1 1 calc R U . . .
C51 C 0.7893(6) -0.0046(4) 0.2666(6) 0.097 Uani 1 1 d . . . . .
C52 C 0.7748(6) -0.0399(4) 0.2293(5) 0.086 Uani 1 1 d . . . . .
C53 C 0.7727(8) -0.0892(6) 0.2391(5) 0.116 Uani 1 1 d . . . . .
H53A H 0.7625 -0.1139 0.2164 0.139 Uiso 1 1 calc R U . . .
C54 C 0.7836(8) -0.1063(6) 0.2778(6) 0.124 Uani 1 1 d . . . . .
C55 C 0.8021(8) -0.0712(5) 0.3131(6) 0.120 Uani 1 1 d . . . . .
H55A H 0.8119 -0.0826 0.3404 0.144 Uiso 1 1 calc R U . . .
C56 C 0.8053(6) -0.0208(5) 0.3059(4) 0.087 Uani 1 1 d . . . . .
C57 C 0.7785(10) -0.1656(8) 0.2845(7) 0.154 Uani 1 1 d . U . . .
C58 C 0.7227(16) -0.1858(8) 0.2640(9) 0.286 Uani 1 1 d . . . . .
H58A H 0.7195 -0.1774 0.2342 0.429 Uiso 1 1 calc R U . . .
H58B H 0.7216 -0.2228 0.2652 0.429 Uiso 1 1 calc R U . . .
H58C H 0.6898 -0.1705 0.2788 0.429 Uiso 1 1 calc R U . . .
C59 C 0.8265(15) -0.1919(12) 0.2609(10) 0.264 Uani 1 1 d . U . . .
H59A H 0.8223 -0.1845 0.2310 0.396 Uiso 1 1 calc R U . . .
H59B H 0.8649 -0.1796 0.2735 0.396 Uiso 1 1 calc R U . . .
H59C H 0.8235 -0.2287 0.2631 0.396 Uiso 1 1 calc R U . . .
C60 C 0.7854(15) -0.1771(12) 0.3289(11) 0.272 Uani 1 1 d . U . . .
H60A H 0.8229 -0.1631 0.3416 0.409 Uiso 1 1 calc R U . . .
H60B H 0.7530 -0.1618 0.3443 0.409 Uiso 1 1 calc R U . . .
H60C H 0.7848 -0.2141 0.3307 0.409 Uiso 1 1 calc R U . . .
C61 C 0.7487(6) 0.0768(5) 0.3814(4) 0.078 Uani 1 1 d . . . . .
C62 C 0.7780(6) 0.0298(5) 0.3765(5) 0.090 Uani 1 1 d . . . . .
C63 C 0.7643(7) -0.0074(6) 0.4029(5) 0.115 Uani 1 1 d . . . . .
H63A H 0.7819 -0.0400 0.3997 0.138 Uiso 1 1 calc R U . . .
C64 C 0.7259(8) 0.0022(7) 0.4333(6) 0.127 Uani 1 1 d . . . . .
C65 C 0.6989(6) 0.0491(5) 0.4379(5) 0.090 Uani 1 1 d . . . . .
H65A H 0.6716 0.0551 0.4591 0.108 Uiso 1 1 calc R U . . .
C66 C 0.7113(6) 0.0873(5) 0.4120(4) 0.081 Uani 1 1 d . . . . .
C67 C 0.7112(11) -0.0383(7) 0.4631(8) 0.175 Uani 1 1 d D . . . .
C68 C 0.7649(13) -0.0645(13) 0.4827(10) 0.270 Uani 1 1 d D U . . .
H68A H 0.7918 -0.0741 0.4605 0.406 Uiso 1 1 calc R U . . .
H68B H 0.7852 -0.0411 0.5045 0.406 Uiso 1 1 calc R U . . .
H68C H 0.7524 -0.0950 0.4957 0.406 Uiso 1 1 calc R U . . .
C69 C 0.6956(17) -0.0884(13) 0.4361(11) 0.332 Uani 1 1 d D U . . .
H69A H 0.7254 -0.0952 0.4154 0.498 Uiso 1 1 calc R U . . .
H69B H 0.6947 -0.1164 0.4547 0.498 Uiso 1 1 calc R U . . .
H69C H 0.6569 -0.0853 0.4211 0.498 Uiso 1 1 calc R U . . .
C70 C 0.6691(15) -0.0230(12) 0.4962(12) 0.379 Uani 1 1 d D . . . .
H70A H 0.6628 -0.0517 0.5134 0.568 Uiso 1 1 calc R U . . .
H70B H 0.6856 0.0059 0.5145 0.568 Uiso 1 1 calc R U . . .
H70C H 0.6315 -0.0132 0.4823 0.568 Uiso 1 1 calc R U . . .
C71 C 0.7538(5) 0.2190(4) 0.4233(3) 0.058 Uani 1 1 d . . . . .
C72 C 0.7272(6) 0.1798(5) 0.4419(4) 0.074 Uani 1 1 d . . . . .
C73 C 0.7359(6) 0.1766(6) 0.4860(5) 0.096 Uani 1 1 d . . . . .
H73A H 0.7178 0.1499 0.4991 0.116 Uiso 1 1 calc R U . . .
C74 C 0.7708(6) 0.2123(6) 0.5102(4) 0.088 Uani 1 1 d . . . . .
C75 C 0.7987(6) 0.2500(6) 0.4900(4) 0.093 Uani 1 1 d . . . . .
H75A H 0.8237 0.2737 0.5067 0.111 Uiso 1 1 calc R U . . .
C76 C 0.7914(5) 0.2539(5) 0.4472(4) 0.083 Uani 1 1 d . . . . .
C77 C 0.7782(8) 0.2116(7) 0.5613(5) 0.118 Uani 1 1 d . . . . .
C78 C 0.7553(12) 0.1661(10) 0.5759(5) 0.224 Uani 1 1 d . . . . .
H78A H 0.7128 0.1639 0.5685 0.336 Uiso 1 1 calc R U . . .
H78B H 0.7747 0.1365 0.5625 0.336 Uiso 1 1 calc R U . . .
H78C H 0.7625 0.1666 0.6068 0.336 Uiso 1 1 calc R U . . .
C79 C 0.8444(11) 0.2133(10) 0.5735(8) 0.201 Uani 1 1 d . U . . .
H79A H 0.8615 0.2442 0.5638 0.301 Uiso 1 1 calc R U . . .
H79B H 0.8509 0.2134 0.6045 0.301 Uiso 1 1 calc R U . . .
H79C H 0.8631 0.1833 0.5601 0.301 Uiso 1 1 calc R U . . .
C80 C 0.7511(16) 0.2613(9) 0.5801(6) 0.280 Uani 1 1 d . . . . .
H80A H 0.7692 0.2905 0.5685 0.421 Uiso 1 1 calc R U . . .
H80B H 0.7086 0.2610 0.5728 0.421 Uiso 1 1 calc R U . . .
H80C H 0.7583 0.2638 0.6111 0.421 Uiso 1 1 calc R U . . .
C81 C 1.0427(6) 0.3116(6) 0.4352(6) 0.124 Uani 1 1 d . . . . .
H81A H 1.0384 0.3073 0.4038 0.149 Uiso 1 1 calc R U . . .
H81B H 1.0717 0.3392 0.4432 0.149 Uiso 1 1 calc R U . . .
C82 C 1.1388(10) 0.1397(8) 0.4131(7) 0.173 Uani 1 1 d . . . . .
H82A H 1.1505 0.1554 0.3874 0.208 Uiso 1 1 calc R U . . .
H82B H 1.1752 0.1278 0.4281 0.208 Uiso 1 1 calc R U . . .
C83 C 0.9717(6) 0.0583(7) 0.3158(5) 0.120 Uani 1 1 d . . . . .
H83A H 0.9452 0.0283 0.3138 0.144 Uiso 1 1 calc R U . . .
H83B H 0.9478 0.0890 0.3217 0.144 Uiso 1 1 calc R U . . .
C84 C 0.9420(5) 0.0840(5) 0.1608(4) 0.086 Uani 1 1 d . . . . .
H84A H 0.9656 0.0911 0.1367 0.103 Uiso 1 1 calc R U . . .
H84B H 0.9165 0.1136 0.1671 0.103 Uiso 1 1 calc R U . . .
C85 C 0.7653(6) -0.0231(5) 0.1856(4) 0.091 Uani 1 1 d . . . . .
H85A H 0.7429 0.0091 0.1871 0.109 Uiso 1 1 calc R U . . .
H85B H 0.7404 -0.0489 0.1684 0.109 Uiso 1 1 calc R U . . .
C86 C 0.8231(6) 0.0192(5) 0.3433(4) 0.092 Uani 1 1 d . . . . .
H86A H 0.8599 0.0077 0.3580 0.111 Uiso 1 1 calc R U . . .
H86B H 0.8320 0.0517 0.3312 0.111 Uiso 1 1 calc R U . . .
C87 C 0.6842(6) 0.1398(5) 0.4182(4) 0.090 Uani 1 1 d . . . . .
H87A H 0.6488 0.1373 0.4345 0.108 Uiso 1 1 calc R U . . .
H87B H 0.6715 0.1515 0.3900 0.108 Uiso 1 1 calc R U . . .
C88 C 0.8178(5) 0.2963(5) 0.4242(4) 0.083 Uani 1 1 d . . . . .
H88A H 0.8246 0.2834 0.3947 0.099 Uiso 1 1 calc R U . . .
H88B H 0.7895 0.3247 0.4228 0.099 Uiso 1 1 calc R U . . .
C101 C 0.9318(5) 0.2148(4) 0.0935(4) 0.060 Uani 1 1 d . . . . .
C102 C 0.9430(5) 0.1647(5) 0.0776(4) 0.071 Uani 1 1 d . . . . .
C103 C 1.0002(5) 0.1506(5) 0.0721(4) 0.079 Uani 1 1 d . . . . .
H10D H 1.0078 0.1171 0.0606 0.094 Uiso 1 1 calc R U . . .
C104 C 1.0465(5) 0.1832(5) 0.0827(4) 0.073 Uani 1 1 d . U . . .
C105 C 1.0359(5) 0.2313(5) 0.1008(5) 0.087 Uani 1 1 d . . . . .
H10E H 1.0686 0.2529 0.1097 0.104 Uiso 1 1 calc R U . . .
C106 C 0.9790(5) 0.2498(4) 0.1065(4) 0.064 Uani 1 1 d . . . . .
C107 C 1.1111(7) 0.1691(5) 0.0731(7) 0.130 Uani 1 1 d D . . . .
C108 C 1.1189(8) 0.1114(5) 0.0674(6) 0.139 Uani 1 1 d D U . . .
H10F H 1.0926 0.0974 0.0435 0.208 Uiso 1 1 calc R U . . .
H10G H 1.1598 0.1037 0.0615 0.208 Uiso 1 1 calc R U . . .
H10H H 1.1093 0.0961 0.0934 0.208 Uiso 1 1 calc R U . . .
C109 C 1.1535(12) 0.1881(11) 0.1108(8) 0.250 Uani 1 1 d D U . . .
H10I H 1.1500 0.2251 0.1158 0.375 Uiso 1 1 calc R U . . .
H10J H 1.1435 0.1719 0.1363 0.375 Uiso 1 1 calc R U . . .
H10K H 1.1940 0.1795 0.1044 0.375 Uiso 1 1 calc R U . . .
C110 C 1.1304(13) 0.1959(11) 0.0347(8) 0.248 Uani 1 1 d D U . . .
H11A H 1.1247 0.2327 0.0396 0.372 Uiso 1 1 calc R U . . .
H11B H 1.1721 0.1890 0.0309 0.372 Uiso 1 1 calc R U . . .
H11C H 1.1068 0.1831 0.0091 0.372 Uiso 1 1 calc R U . . .
C111 C 0.9134(5) 0.3704(5) 0.0869(4) 0.069 Uani 1 1 d . . . . .
C112 C 0.9650(5) 0.3430(4) 0.0952(4) 0.064 Uani 1 1 d . . . . .
C113 C 1.0128(4) 0.3556(4) 0.0743(4) 0.067 Uani 1 1 d . . . . .
H11D H 1.0479 0.3369 0.0796 0.081 Uiso 1 1 calc R U . . .
C114 C 1.0150(5) 0.3919(5) 0.0467(4) 0.073 Uani 1 1 d . . . . .
C115 C 0.9620(5) 0.4191(5) 0.0399(4) 0.076 Uani 1 1 d . . . . .
H11E H 0.9619 0.4458 0.0213 0.091 Uiso 1 1 calc R U . . .
C116 C 0.9114(5) 0.4091(4) 0.0585(3) 0.058 Uani 1 1 d . . . . .
C117 C 1.0703(5) 0.4064(5) 0.0249(5) 0.086 Uani 1 1 d . . . . .
C118 C 1.1148(8) 0.3663(7) 0.0265(6) 0.140 Uani 1 1 d . U . . .
H11F H 1.1236 0.3585 0.0561 0.210 Uiso 1 1 calc R U . . .
H11G H 1.0998 0.3356 0.0098 0.210 Uiso 1 1 calc R U . . .
H11H H 1.1507 0.3780 0.0147 0.210 Uiso 1 1 calc R U . . .
C119 C 1.0959(7) 0.4538(8) 0.0466(7) 0.161 Uani 1 1 d . . . . .
H11I H 1.0666 0.4810 0.0458 0.242 Uiso 1 1 calc R U . . .
H11J H 1.1077 0.4481 0.0762 0.242 Uiso 1 1 calc R U . . .
H11K H 1.1305 0.4638 0.0321 0.242 Uiso 1 1 calc R U . . .
C120 C 1.0576(7) 0.4176(7) -0.0198(6) 0.134 Uani 1 1 d . . . . .
H12A H 1.0279 0.4443 -0.0214 0.201 Uiso 1 1 calc R U . . .
H12B H 1.0938 0.4291 -0.0315 0.201 Uiso 1 1 calc R U . . .
H12C H 1.0428 0.3867 -0.0364 0.201 Uiso 1 1 calc R U . . .
C121 C 0.7661(5) 0.3838(4) 0.0288(3) 0.061 Uani 1 1 d . . . . .
C122 C 0.8134(4) 0.4096(4) 0.0165(3) 0.055 Uani 1 1 d . . . . .
C123 C 0.8215(5) 0.4101(6) -0.0274(4) 0.090 Uani 1 1 d . . . . .
H12D H 0.8540 0.4287 -0.0360 0.109 Uiso 1 1 calc R U . . .
C124 C 0.7854(5) 0.3854(6) -0.0578(4) 0.087 Uani 1 1 d . . . . .
C125 C 0.7398(5) 0.3568(5) -0.0435(4) 0.077 Uani 1 1 d . . . . .
H12E H 0.7151 0.3372 -0.0640 0.092 Uiso 1 1 calc R U . . .
C126 C 0.7287(5) 0.3555(5) -0.0012(4) 0.066 Uani 1 1 d . . . . .
C127 C 0.7930(6) 0.3878(7) -0.1061(4) 0.100 Uani 1 1 d . . . . .
C128 C 0.7734(11) 0.3402(9) -0.1315(6) 0.198 Uani 1 1 d . . . . .
H12F H 0.7337 0.3311 -0.1244 0.297 Uiso 1 1 calc R U . . .
H12G H 0.7731 0.3455 -0.1619 0.297 Uiso 1 1 calc R U . . .
H12H H 0.8006 0.3126 -0.1250 0.297 Uiso 1 1 calc R U . . .
C129 C 0.8519(8) 0.4021(9) -0.1162(5) 0.170 Uani 1 1 d . . . . .
H12I H 0.8802 0.3770 -0.1061 0.255 Uiso 1 1 calc R U . . .
H12J H 0.8532 0.4034 -0.1470 0.255 Uiso 1 1 calc R U . . .
H12K H 0.8621 0.4357 -0.1021 0.255 Uiso 1 1 calc R U . . .
C130 C 0.7509(18) 0.4262(14) -0.1214(7) 0.327 Uani 1 1 d . . . . .
H13B H 0.7110 0.4169 -0.1148 0.490 Uiso 1 1 calc R U . . .
H13C H 0.7613 0.4597 -0.1074 0.490 Uiso 1 1 calc R U . . .
H13D H 0.7524 0.4274 -0.1523 0.490 Uiso 1 1 calc R U . . .
C131 C 0.5929(5) 0.3719(4) 0.0445(3) 0.053 Uani 1 1 d . . . . .
C132 C 0.6199(5) 0.3544(4) 0.0090(3) 0.061 Uani 1 1 d . . . . .
C133 C 0.5906(5) 0.3652(4) -0.0291(3) 0.066 Uani 1 1 d . . . . .
H13E H 0.6078 0.3527 -0.0543 0.079 Uiso 1 1 calc R U . . .
C134 C 0.5396(5) 0.3919(4) -0.0340(4) 0.064 Uani 1 1 d . . . . .
C135 C 0.5137(5) 0.4079(5) 0.0026(4) 0.064 Uani 1 1 d . . . . .
H13F H 0.4778 0.4261 0.0005 0.076 Uiso 1 1 calc R U . . .
C136 C 0.5381(5) 0.3982(4) 0.0424(3) 0.057 Uani 1 1 d . . . . .
C137 C 0.5142(6) 0.4027(5) -0.0776(4) 0.080 Uani 1 1 d . . . . .
C138 C 0.4485(9) 0.3821(9) -0.0812(6) 0.179 Uani 1 1 d . . . . .
H13G H 0.4271 0.3981 -0.0579 0.269 Uiso 1 1 calc R U . . .
H13H H 0.4292 0.3904 -0.1084 0.269 Uiso 1 1 calc R U . . .
H13I H 0.4486 0.3451 -0.0796 0.269 Uiso 1 1 calc R U . . .
C139 C 0.5376(10) 0.3757(8) -0.1136(5) 0.173 Uani 1 1 d . . . . .
H13J H 0.5427 0.3398 -0.1080 0.259 Uiso 1 1 calc R U . . .
H13K H 0.5104 0.3782 -0.1386 0.259 Uiso 1 1 calc R U . . .
H13L H 0.5758 0.3905 -0.1187 0.259 Uiso 1 1 calc R U . . .
C140 C 0.5044(10) 0.4559(7) -0.0814(6) 0.165 Uani 1 1 d . . . . .
H14A H 0.4884 0.4710 -0.0553 0.248 Uiso 1 1 calc R U . . .
H14B H 0.5418 0.4727 -0.0857 0.248 Uiso 1 1 calc R U . . .
H14C H 0.4763 0.4604 -0.1056 0.248 Uiso 1 1 calc R U . . .
C141 C 0.4864(5) 0.3331(4) 0.1236(3) 0.056 Uani 1 1 d . . . . .
C142 C 0.4705(5) 0.3662(4) 0.0921(3) 0.057 Uani 1 1 d . . . . .
C143 C 0.4161(5) 0.3579(4) 0.0690(3) 0.060 Uani 1 1 d . . . . .
H14D H 0.4056 0.3795 0.0471 0.071 Uiso 1 1 calc R U . . .
C144 C 0.3788(5) 0.3216(4) 0.0761(4) 0.061 Uani 1 1 d . . . . .
C145 C 0.3943(5) 0.2886(5) 0.1066(4) 0.076 Uani 1 1 d . . . . .
H14E H 0.3682 0.2615 0.1110 0.091 Uiso 1 1 calc R U . . .
C146 C 0.4499(5) 0.2940(4) 0.1327(4) 0.066 Uani 1 1 d . . . . .
C147 C 0.3167(6) 0.3162(6) 0.0523(4) 0.089 Uani 1 1 d . . . . .
C148 C 0.2835(6) 0.3661(8) 0.0688(7) 0.154 Uani 1 1 d . . . . .
H14F H 0.3060 0.3962 0.0628 0.230 Uiso 1 1 calc R U . . .
H14G H 0.2442 0.3669 0.0541 0.230 Uiso 1 1 calc R U . . .
H14H H 0.2798 0.3659 0.0994 0.230 Uiso 1 1 calc R U . . .
C149 C 0.3204(7) 0.3166(6) 0.0050(5) 0.119 Uani 1 1 d . . . . .
H14I H 0.3413 0.3473 -0.0015 0.179 Uiso 1 1 calc R U . . .
H14J H 0.3418 0.2864 -0.0055 0.179 Uiso 1 1 calc R U . . .
H14K H 0.2806 0.3161 -0.0089 0.179 Uiso 1 1 calc R U . . .
C150 C 0.2851(7) 0.2694(8) 0.0603(6) 0.161 Uani 1 1 d . . . . .
H15B H 0.2818 0.2679 0.0909 0.242 Uiso 1 1 calc R U . . .
H15C H 0.2456 0.2694 0.0459 0.242 Uiso 1 1 calc R U . . .
H15D H 0.3068 0.2397 0.0493 0.242 Uiso 1 1 calc R U . . .
C151 C 0.5037(4) 0.1752(4) 0.1390(3) 0.048 Uani 1 1 d . . . . .
C152 C 0.4559(4) 0.2026(4) 0.1526(4) 0.060 Uani 1 1 d . . . . .
C153 C 0.4026(5) 0.1786(4) 0.1512(4) 0.075 Uani 1 1 d . . . . .
H15E H 0.3698 0.1970 0.1612 0.090 Uiso 1 1 calc R U . . .
C154 C 0.3941(5) 0.1275(5) 0.1356(4) 0.075 Uani 1 1 d . U . . .
C155 C 0.4423(5) 0.1009(5) 0.1210(4) 0.074 Uani 1 1 d . . . . .
H15F H 0.4375 0.0667 0.1094 0.089 Uiso 1 1 calc R U . . .
C156 C 0.4990(5) 0.1245(5) 0.1236(4) 0.068 Uani 1 1 d . . . . .
C157 C 0.3330(6) 0.1004(5) 0.1337(5) 0.095 Uani 1 1 d . . . . .
C158 C 0.3383(8) 0.0498(6) 0.1496(9) 0.202 Uani 1 1 d . . . . .
H15G H 0.3511 0.0530 0.1798 0.303 Uiso 1 1 calc R U . . .
H15H H 0.3000 0.0324 0.1457 0.303 Uiso 1 1 calc R U . . .
H15I H 0.3672 0.0300 0.1338 0.303 Uiso 1 1 calc R U . . .
C159 C 0.3137(15) 0.0939(13) 0.0884(11) 0.278 Uani 1 1 d . U . . .
H15J H 0.3098 0.1274 0.0770 0.417 Uiso 1 1 calc R U . . .
H15K H 0.3428 0.0739 0.0731 0.417 Uiso 1 1 calc R U . . .
H15L H 0.2755 0.0762 0.0850 0.417 Uiso 1 1 calc R U . . .
C160 C 0.2882(6) 0.1303(7) 0.1565(7) 0.163 Uani 1 1 d . . . . .
H16A H 0.2850 0.1641 0.1456 0.244 Uiso 1 1 calc R U . . .
H16B H 0.2500 0.1128 0.1520 0.244 Uiso 1 1 calc R U . . .
H16C H 0.2999 0.1338 0.1870 0.244 Uiso 1 1 calc R U . . .
C161 C 0.6218(5) 0.1374(4) 0.0642(4) 0.062 Uani 1 1 d . . . . .
C162 C 0.5724(4) 0.1072(4) 0.0672(3) 0.060 Uani 1 1 d . . . . .
C163 C 0.5395(5) 0.0897(4) 0.0299(4) 0.067 Uani 1 1 d . . . . .
H16D H 0.5050 0.0699 0.0321 0.081 Uiso 1 1 calc R U . . .
C164 C 0.5559(5) 0.1003(5) -0.0102(4) 0.071 Uani 1 1 d . . . . .
C165 C 0.6060(5) 0.1313(4) -0.0103(4) 0.068 Uani 1 1 d . . . . .
H16E H 0.6177 0.1396 -0.0372 0.082 Uiso 1 1 calc R U . . .
C166 C 0.6401(5) 0.1511(4) 0.0251(3) 0.058 Uani 1 1 d . . . . .
C167 C 0.5231(6) 0.0794(5) -0.0507(4) 0.071 Uani 1 1 d . . . . .
C168 C 0.5603(6) 0.0406(6) -0.0728(5) 0.103 Uani 1 1 d . . . . .
H16F H 0.5392 0.0269 -0.0992 0.154 Uiso 1 1 calc R U . . .
H16G H 0.5972 0.0565 -0.0795 0.154 Uiso 1 1 calc R U . . .
H16H H 0.5690 0.0129 -0.0543 0.154 Uiso 1 1 calc R U . . .
C169 C 0.5074(6) 0.1225(6) -0.0802(5) 0.118 Uani 1 1 d . . . . .
H16I H 0.4829 0.1478 -0.0655 0.178 Uiso 1 1 calc R U . . .
H16J H 0.5437 0.1388 -0.0877 0.178 Uiso 1 1 calc R U . . .
H16K H 0.4857 0.1081 -0.1062 0.178 Uiso 1 1 calc R U . . .
C170 C 0.4627(5) 0.0551(6) -0.0417(4) 0.097 Uani 1 1 d . . . . .
H17A H 0.4386 0.0808 -0.0272 0.145 Uiso 1 1 calc R U . . .
H17B H 0.4421 0.0425 -0.0686 0.145 Uiso 1 1 calc R U . . .
H17C H 0.4697 0.0267 -0.0237 0.145 Uiso 1 1 calc R U . . .
C171 C 0.7901(5) 0.1542(4) 0.0443(4) 0.073 Uani 1 1 d . . . . .
C172 C 0.7470(4) 0.1599(5) 0.0104(4) 0.062 Uani 1 1 d . . . . .
C173 C 0.7590(6) 0.1422(5) -0.0299(4) 0.089 Uani 1 1 d . U . . .
H17D H 0.7296 0.1460 -0.0522 0.107 Uiso 1 1 calc R U . . .
C174 C 0.8115(6) 0.1190(7) -0.0404(4) 0.127 Uani 1 1 d D . . . .
C175 C 0.8531(7) 0.1155(6) -0.0054(5) 0.107 Uani 1 1 d . U . . .
H17E H 0.8896 0.1000 -0.0111 0.128 Uiso 1 1 calc R U . . .
C176 C 0.8455(5) 0.1323(5) 0.0354(4) 0.074 Uani 1 1 d . . . . .
C177 C 0.8198(9) 0.1089(8) -0.0882(4) 0.190 Uani 1 1 d D U . . .
C178 C 0.8806(8) 0.0842(10) -0.0924(10) 0.263 Uani 1 1 d D U . . .
H17F H 0.8875 0.0772 -0.1225 0.395 Uiso 1 1 calc R U . . .
H17G H 0.9112 0.1075 -0.0790 0.395 Uiso 1 1 calc R U . . .
H17H H 0.8818 0.0523 -0.0783 0.395 Uiso 1 1 calc R U . . .
C179 C 0.7696(9) 0.0716(9) -0.1048(9) 0.255 Uani 1 1 d D U . . .
H17I H 0.7722 0.0634 -0.1354 0.383 Uiso 1 1 calc R U . . .
H17J H 0.7733 0.0404 -0.0899 0.383 Uiso 1 1 calc R U . . .
H17K H 0.7316 0.0874 -0.0997 0.383 Uiso 1 1 calc R U . . .
C180 C 0.8161(14) 0.1578(9) -0.1132(13) 0.407 Uani 1 1 d D U . . .
H18D H 0.8217 0.1487 -0.1432 0.610 Uiso 1 1 calc R U . . .
H18Y H 0.7774 0.1735 -0.1104 0.610 Uiso 1 1 calc R U . . .
H18Z H 0.8469 0.1820 -0.1015 0.610 Uiso 1 1 calc R U . . .
C181 C 0.8922(5) 0.1269(5) 0.0708(4) 0.080 Uani 1 1 d . . . . .
H18E H 0.9094 0.0926 0.0664 0.096 Uiso 1 1 calc R U . . .
H18F H 0.8722 0.1276 0.0977 0.096 Uiso 1 1 calc R U . . .
C182 C 0.6904(4) 0.1861(4) 0.0196(4) 0.057 Uani 1 1 d . . . . .
H18G H 0.6970 0.2089 0.0458 0.068 Uiso 1 1 calc R U . . .
H18H H 0.6792 0.2077 -0.0039 0.068 Uiso 1 1 calc R U . . .
C183 C 0.5524(4) 0.0943(4) 0.1092(4) 0.064 Uani 1 1 d . . . . .
H18I H 0.5855 0.1005 0.1310 0.077 Uiso 1 1 calc R U . . .
H18J H 0.5426 0.0575 0.1077 0.077 Uiso 1 1 calc R U . . .
C184 C 0.4626(5) 0.2580(4) 0.1676(4) 0.067 Uani 1 1 d . . . . .
H18K H 0.5034 0.2642 0.1799 0.080 Uiso 1 1 calc R U . . .
H18L H 0.4356 0.2659 0.1904 0.080 Uiso 1 1 calc R U . . .
C185 C 0.5068(5) 0.4102(4) 0.0820(4) 0.064 Uani 1 1 d . . . . .
H18M H 0.5360 0.4191 0.1060 0.076 Uiso 1 1 calc R U . . .
H18N H 0.4811 0.4401 0.0783 0.076 Uiso 1 1 calc R U . . .
C186 C 0.6763(5) 0.3257(5) 0.0119(3) 0.067 Uani 1 1 d . . . . .
H18O H 0.6719 0.2936 -0.0064 0.080 Uiso 1 1 calc R U . . .
H18P H 0.6844 0.3166 0.0416 0.080 Uiso 1 1 calc R U . . .
C187 C 0.8556(5) 0.4386(5) 0.0489(4) 0.072 Uani 1 1 d . . . . .
H18Q H 0.8661 0.4715 0.0381 0.086 Uiso 1 1 calc R U . . .
H18R H 0.8357 0.4460 0.0756 0.086 Uiso 1 1 calc R U . . .
C188 C 0.9662(5) 0.3017(5) 0.1257(4) 0.069 Uani 1 1 d . . . . .
H18S H 0.9964 0.3106 0.1491 0.083 Uiso 1 1 calc R U . . .
H18T H 0.9276 0.3007 0.1383 0.083 Uiso 1 1 calc R U . . .
C201 C 0.8714(5) 0.3978(4) 0.2951(3) 0.056 Uani 1 1 d . . . . .
C202 C 0.8887(5) 0.4073(5) 0.3396(4) 0.077 Uani 1 1 d . . . . .
C203 C 0.9486(5) 0.4181(5) 0.3498(4) 0.070 Uani 1 1 d . . . . .
H20D H 0.9610 0.4255 0.3789 0.084 Uiso 1 1 calc R U . . .
C204 C 0.9901(5) 0.4186(5) 0.3206(4) 0.081 Uani 1 1 d . . . . .
C205 C 0.9711(5) 0.4072(4) 0.2782(4) 0.073 Uani 1 1 d . . . . .
H20E H 0.9995 0.4060 0.2575 0.087 Uiso 1 1 calc R U . . .
C206 C 0.9126(5) 0.3974(4) 0.2647(4) 0.061 Uani 1 1 d . . . . .
C207 C 1.0556(6) 0.4315(7) 0.3334(5) 0.105 Uani 1 1 d . . . . .
C208 C 1.0926(6) 0.3813(8) 0.3186(5) 0.147 Uani 1 1 d . . . . .
H20F H 1.0801 0.3523 0.3337 0.221 Uiso 1 1 calc R U . . .
H20G H 1.0854 0.3735 0.2879 0.221 Uiso 1 1 calc R U . . .
H20H H 1.1348 0.3877 0.3254 0.221 Uiso 1 1 calc R U . . .
C209 C 1.0687(6) 0.4364(7) 0.3798(4) 0.117 Uani 1 1 d . . . . .
H20I H 1.0529 0.4067 0.3923 0.175 Uiso 1 1 calc R U . . .
H20J H 1.1114 0.4383 0.3861 0.175 Uiso 1 1 calc R U . . .
H20K H 1.0505 0.4674 0.3919 0.175 Uiso 1 1 calc R U . . .
C210 C 1.0759(7) 0.4718(7) 0.3105(6) 0.154 Uani 1 1 d . . . . .
H21A H 1.0649 0.4648 0.2802 0.231 Uiso 1 1 calc R U . . .
H21B H 1.0579 0.5038 0.3207 0.231 Uiso 1 1 calc R U . . .
H21C H 1.1188 0.4747 0.3149 0.231 Uiso 1 1 calc R U . . .
C211 C 0.8277(4) 0.4420(4) 0.1704(4) 0.061 Uani 1 1 d . . . . .
C212 C 0.8813(5) 0.4340(5) 0.1944(3) 0.066 Uani 1 1 d . . . . .
C213 C 0.9257(6) 0.4692(5) 0.1951(5) 0.090 Uani 1 1 d . . . . .
H21D H 0.9613 0.4638 0.2115 0.108 Uiso 1 1 calc R U . . .
C214 C 0.9206(6) 0.5126(5) 0.1725(4) 0.083 Uani 1 1 d . . . . .
C215 C 0.8659(6) 0.5198(5) 0.1498(4) 0.083 Uani 1 1 d . . . . .
H21E H 0.8610 0.5493 0.1343 0.100 Uiso 1 1 calc R U . . .
C216 C 0.8200(5) 0.4866(4) 0.1490(4) 0.065 Uani 1 1 d . . . . .
C217 C 0.9738(6) 0.5462(6) 0.1672(5) 0.096 Uani 1 1 d . . . . .
C218 C 1.0151(11) 0.5157(8) 0.1381(10) 0.250 Uani 1 1 d . . . . .
H21F H 1.0241 0.4829 0.1497 0.376 Uiso 1 1 calc R U . . .
H21G H 0.9957 0.5098 0.1096 0.376 Uiso 1 1 calc R U . . .
H21H H 1.0517 0.5349 0.1366 0.376 Uiso 1 1 calc R U . . .
C219 C 0.9595(9) 0.5954(8) 0.1508(8) 0.214 Uani 1 1 d . . . . .
H21I H 0.9362 0.5900 0.1236 0.322 Uiso 1 1 calc R U . . .
H21J H 0.9367 0.6155 0.1712 0.322 Uiso 1 1 calc R U . . .
H21K H 0.9959 0.6137 0.1466 0.322 Uiso 1 1 calc R U . . .
C220 C 1.0096(10) 0.5566(10) 0.2090(6) 0.205 Uani 1 1 d . . . . .
H22A H 1.0200 0.5243 0.2209 0.307 Uiso 1 1 calc R U . . .
H22B H 1.0456 0.5752 0.2043 0.307 Uiso 1 1 calc R U . . .
H22C H 0.9863 0.5770 0.2289 0.307 Uiso 1 1 calc R U . . .
C221 C 0.6849(5) 0.5130(4) 0.1738(4) 0.066 Uani 1 1 d . . . . .
C222 C 0.7240(5) 0.5335(4) 0.1464(4) 0.055 Uani 1 1 d . . . . .
C223 C 0.7262(5) 0.5842(5) 0.1428(4) 0.077 Uani 1 1 d . . . . .
H22D H 0.7528 0.5971 0.1243 0.093 Uiso 1 1 calc R U . . .
C224 C 0.6912(6) 0.6184(4) 0.1653(4) 0.080 Uani 1 1 d . . . . .
C225 C 0.6546(6) 0.5972(4) 0.1924(4) 0.077 Uani 1 1 d . . . . .
H22E H 0.6307 0.6195 0.2088 0.092 Uiso 1 1 calc R U . . .
C226 C 0.6502(5) 0.5453(4) 0.1973(4) 0.063 Uani 1 1 d . . . . .
C227 C 0.6943(7) 0.6753(5) 0.1608(5) 0.100 Uani 1 1 d . . . . .
C228 C 0.6476(9) 0.7048(5) 0.1838(6) 0.149 Uani 1 1 d . . . . .
H22F H 0.6518 0.7411 0.1798 0.224 Uiso 1 1 calc R U . . .
H22G H 0.6085 0.6928 0.1723 0.224 Uiso 1 1 calc R U . . .
H22H H 0.6521 0.6995 0.2142 0.224 Uiso 1 1 calc R U . . .
C229 C 0.6890(9) 0.6867(6) 0.1139(6) 0.146 Uani 1 1 d . . . . .
H22I H 0.7192 0.6678 0.0987 0.220 Uiso 1 1 calc R U . . .
H22J H 0.6499 0.6763 0.1014 0.220 Uiso 1 1 calc R U . . .
H22K H 0.6946 0.7232 0.1116 0.220 Uiso 1 1 calc R U . . .
C230 C 0.7545(8) 0.6947(6) 0.1811(6) 0.130 Uani 1 1 d . . . . .
H23B H 0.7861 0.6765 0.1670 0.195 Uiso 1 1 calc R U . . .
H23C H 0.7583 0.7313 0.1778 0.195 Uiso 1 1 calc R U . . .
H23D H 0.7573 0.6888 0.2114 0.195 Uiso 1 1 calc R U . . .
C231 C 0.5139(4) 0.4930(4) 0.1985(3) 0.052 Uani 1 1 d . . . . .
C232 C 0.4543(6) 0.4986(5) 0.1881(4) 0.084 Uani 1 1 d . . . . .
C233 C 0.4276(6) 0.5446(5) 0.2029(4) 0.077 Uani 1 1 d . . . . .
H23E H 0.3868 0.5490 0.1960 0.093 Uiso 1 1 calc R U . . .
C234 C 0.4585(6) 0.5837(5) 0.2272(4) 0.077 Uani 1 1 d . . . . .
C235 C 0.5186(5) 0.5745(5) 0.2359(4) 0.073 Uani 1 1 d . . . . .
H23F H 0.5412 0.6000 0.2524 0.087 Uiso 1 1 calc R U . . .
C236 C 0.5470(5) 0.5310(5) 0.2221(3) 0.065 Uani 1 1 d . . . . .
C237 C 0.4273(7) 0.6305(5) 0.2446(4) 0.096 Uani 1 1 d . . . . .
C238 C 0.3674(8) 0.6370(7) 0.2271(5) 0.153 Uani 1 1 d . . . . .
H23G H 0.3510 0.6683 0.2402 0.229 Uiso 1 1 calc R U . . .
H23H H 0.3675 0.6394 0.1963 0.229 Uiso 1 1 calc R U . . .
H23I H 0.3432 0.6078 0.2329 0.229 Uiso 1 1 calc R U . . .
C239 C 0.4303(9) 0.6303(7) 0.2936(6) 0.146 Uani 1 1 d . U . . .
H23J H 0.4712 0.6259 0.3043 0.219 Uiso 1 1 calc R U . . .
H23K H 0.4154 0.6627 0.3059 0.219 Uiso 1 1 calc R U . . .
H23L H 0.4061 0.6023 0.3018 0.219 Uiso 1 1 calc R U . . .
C240 C 0.4639(9) 0.6766(6) 0.2355(7) 0.159 Uani 1 1 d . . . . .
H24A H 0.5045 0.6727 0.2472 0.238 Uiso 1 1 calc R U . . .
H24B H 0.4637 0.6791 0.2047 0.238 Uiso 1 1 calc R U . . .
H24C H 0.4471 0.7076 0.2488 0.238 Uiso 1 1 calc R U . . .
C241 C 0.4044(5) 0.3892(4) 0.2091(3) 0.061 Uani 1 1 d . . . . .
C242 C 0.3794(5) 0.4259(5) 0.1837(4) 0.072 Uani 1 1 d . . . . .
C243 C 0.3186(5) 0.4306(5) 0.1802(4) 0.075 Uani 1 1 d . . . . .
H24D H 0.3016 0.4561 0.1638 0.090 Uiso 1 1 calc R U . . .
C244 C 0.2822(5) 0.3991(6) 0.2000(4) 0.088 Uani 1 1 d . . . . .
C245 C 0.3082(5) 0.3638(5) 0.2269(4) 0.078 Uani 1 1 d . . . . .
H24E H 0.2840 0.3431 0.2420 0.094 Uiso 1 1 calc R U . . .
C246 C 0.3700(5) 0.3591(5) 0.2314(3) 0.068 Uani 1 1 d . . . . .
C247 C 0.2128(6) 0.4052(7) 0.1945(5) 0.110 Uani 1 1 d . . . . .
C248 C 0.1852(14) 0.3530(12) 0.1782(10) 0.255 Uani 1 1 d . U . . .
H24F H 0.1982 0.3431 0.1498 0.382 Uiso 1 1 calc R U . . .
H24G H 0.1977 0.3273 0.1977 0.382 Uiso 1 1 calc R U . . .
H24H H 0.1421 0.3556 0.1767 0.382 Uiso 1 1 calc R U . . .
C249 C 0.1932(8) 0.4389(11) 0.1621(9) 0.236 Uani 1 1 d . . . . .
H24I H 0.2131 0.4300 0.1360 0.354 Uiso 1 1 calc R U . . .
H24J H 0.1505 0.4353 0.1562 0.354 Uiso 1 1 calc R U . . .
H24K H 0.2028 0.4742 0.1722 0.354 Uiso 1 1 calc R U . . .
C250 C 0.1886(11) 0.4122(10) 0.2355(8) 0.201 Uani 1 1 d . U . . .
H25B H 0.2055 0.3871 0.2541 0.302 Uiso 1 1 calc R U . . .
H25C H 0.1980 0.4466 0.2481 0.302 Uiso 1 1 calc R U . . .
H25D H 0.1457 0.4077 0.2321 0.302 Uiso 1 1 calc R U . . .
C251 C 0.4454(5) 0.3610(4) 0.3332(4) 0.059 Uani 1 1 d . . . . .
C252 C 0.3934(5) 0.3437(5) 0.3101(3) 0.067 Uani 1 1 d . . . . .
C253 C 0.3412(5) 0.3441(5) 0.3308(3) 0.071 Uani 1 1 d . . . . .
H25E H 0.3055 0.3331 0.3155 0.086 Uiso 1 1 calc R U . . .
C254 C 0.3406(5) 0.3605(5) 0.3738(5) 0.090 Uani 1 1 d . . . . .
C255 C 0.3931(5) 0.3751(5) 0.3959(4) 0.072 Uani 1 1 d . . . . .
H25F H 0.3929 0.3851 0.4254 0.086 Uiso 1 1 calc R U . . .
C256 C 0.4458(5) 0.3754(4) 0.3765(3) 0.064 Uani 1 1 d . . . . .
C257 C 0.2803(6) 0.3624(8) 0.3948(4) 0.122 Uani 1 1 d . . . . .
C258 C 0.2517(8) 0.4146(8) 0.3871(8) 0.187 Uani 1 1 d . . . . .
H25G H 0.2790 0.4421 0.3981 0.281 Uiso 1 1 calc R U . . .
H25H H 0.2429 0.4170 0.3566 0.281 Uiso 1 1 calc R U . . .
H25I H 0.2152 0.4178 0.4019 0.281 Uiso 1 1 calc R U . . .
C259 C 0.2891(12) 0.3652(10) 0.4413(8) 0.217 Uani 1 1 d . U . . .
H25J H 0.3167 0.3930 0.4509 0.325 Uiso 1 1 calc R U . . .
H25K H 0.2513 0.3717 0.4538 0.325 Uiso 1 1 calc R U . . .
H25L H 0.3051 0.3329 0.4502 0.325 Uiso 1 1 calc R U . . .
C260 C 0.2394(7) 0.3217(9) 0.3784(6) 0.194 Uani 1 1 d . . . . .
H26A H 0.2349 0.3212 0.3474 0.290 Uiso 1 1 calc R U . . .
H26B H 0.2549 0.2889 0.3867 0.290 Uiso 1 1 calc R U . . .
H26C H 0.2011 0.3277 0.3902 0.290 Uiso 1 1 calc R U . . .
C261 C 0.5766(4) 0.4460(4) 0.3710(3) 0.056 Uani 1 1 d . . . . .
C262 C 0.5302(5) 0.4402(4) 0.3962(3) 0.059 Uani 1 1 d . . . . .
C263 C 0.5117(5) 0.4845(5) 0.4203(3) 0.071 Uani 1 1 d . . . . .
H26D H 0.4810 0.4812 0.4388 0.085 Uiso 1 1 calc R U . . .
C264 C 0.5361(5) 0.5316(4) 0.4180(4) 0.066 Uani 1 1 d . . . . .
C265 C 0.5820(5) 0.5353(4) 0.3920(3) 0.061 Uani 1 1 d . . . . .
H26E H 0.5999 0.5676 0.3903 0.073 Uiso 1 1 calc R U . . .
C266 C 0.6031(4) 0.4935(4) 0.3683(3) 0.055 Uani 1 1 d . . . . .
C267 C 0.5162(5) 0.5791(5) 0.4448(3) 0.073 Uani 1 1 d . . . . .
C268 C 0.5010(7) 0.6215(6) 0.4145(5) 0.116 Uani 1 1 d . . . . .
H26F H 0.5350 0.6281 0.3982 0.174 Uiso 1 1 calc R U . . .
H26G H 0.4673 0.6106 0.3950 0.174 Uiso 1 1 calc R U . . .
H26H H 0.4909 0.6528 0.4312 0.174 Uiso 1 1 calc R U . . .
C269 C 0.4627(6) 0.5699(6) 0.4696(4) 0.098 Uani 1 1 d . . . . .
H26I H 0.4525 0.6015 0.4858 0.148 Uiso 1 1 calc R U . . .
H26J H 0.4294 0.5589 0.4498 0.148 Uiso 1 1 calc R U . . .
H26K H 0.4716 0.5434 0.4892 0.148 Uiso 1 1 calc R U . . .
C270 C 0.5674(6) 0.5976(5) 0.4770(4) 0.096 Uani 1 1 d . . . . .
H27A H 0.6025 0.6038 0.4617 0.144 Uiso 1 1 calc R U . . .
H27B H 0.5561 0.6292 0.4927 0.144 Uiso 1 1 calc R U . . .
H27C H 0.5760 0.5715 0.4970 0.144 Uiso 1 1 calc R U . . .
C271 C 0.7495(5) 0.4515(5) 0.3594(4) 0.065 Uani 1 1 d . . . . .
C272 C 0.7161(6) 0.4952(5) 0.3639(4) 0.082 Uani 1 1 d . . . . .
C273 C 0.7385(5) 0.5383(5) 0.3895(4) 0.080 Uani 1 1 d . . . . .
H27D H 0.7147 0.5677 0.3925 0.096 Uiso 1 1 calc R U . . .
C274 C 0.7939(5) 0.5389(5) 0.4103(5) 0.081 Uani 1 1 d . . . . .
C275 C 0.8277(5) 0.4957(5) 0.4038(4) 0.082 Uani 1 1 d . . . . .
H27E H 0.8664 0.4954 0.4170 0.098 Uiso 1 1 calc R U . . .
C276 C 0.8073(5) 0.4529(4) 0.3787(3) 0.058 Uani 1 1 d . . . . .
C277 C 0.8191(7) 0.5839(6) 0.4390(6) 0.125 Uani 1 1 d . . . . .
C278 C 0.7759(8) 0.6258(6) 0.4455(6) 0.139 Uani 1 1 d . . . . .
H27F H 0.7401 0.6122 0.4562 0.209 Uiso 1 1 calc R U . . .
H27G H 0.7932 0.6521 0.4662 0.209 Uiso 1 1 calc R U . . .
H27H H 0.7661 0.6406 0.4185 0.209 Uiso 1 1 calc R U . . .
C279 C 0.8738(7) 0.6039(6) 0.4228(6) 0.127 Uani 1 1 d . . . . .
H27I H 0.9018 0.5761 0.4186 0.191 Uiso 1 1 calc R U . . .
H27J H 0.8643 0.6187 0.3956 0.191 Uiso 1 1 calc R U . . .
H27K H 0.8914 0.6302 0.4434 0.191 Uiso 1 1 calc R U . . .
C280 C 0.8402(9) 0.5668(8) 0.4846(5) 0.162 Uani 1 1 d . . . . .
H28D H 0.8066 0.5529 0.4979 0.243 Uiso 1 1 calc R U . . .
H28E H 0.8706 0.5407 0.4816 0.243 Uiso 1 1 calc R U . . .
H28F H 0.8565 0.5963 0.5023 0.243 Uiso 1 1 calc R U . . .
C281 C 0.8453(5) 0.4061(5) 0.3732(4) 0.078 Uani 1 1 d . . . . .
H28G H 0.8672 0.4013 0.4007 0.094 Uiso 1 1 calc R U . . .
H28H H 0.8192 0.3761 0.3663 0.094 Uiso 1 1 calc R U . . .
C282 C 0.8929(5) 0.3868(4) 0.2182(3) 0.057 Uani 1 1 d . . . . .
H28I H 0.8564 0.3659 0.2161 0.068 Uiso 1 1 calc R U . . .
H28J H 0.9235 0.3664 0.2041 0.068 Uiso 1 1 calc R U . . .
C283 C 0.7648(5) 0.4976(4) 0.1227(4) 0.062 Uani 1 1 d . . . . .
H28K H 0.7436 0.4652 0.1141 0.074 Uiso 1 1 calc R U . . .
H28L H 0.7755 0.5129 0.0966 0.074 Uiso 1 1 calc R U . . .
C284 C 0.6129(5) 0.5255(5) 0.2302(3) 0.074 Uani 1 1 d . . . . .
H28M H 0.6248 0.5435 0.2580 0.089 Uiso 1 1 calc R U . . .
H28N H 0.6217 0.4889 0.2323 0.089 Uiso 1 1 calc R U . . .
C285 C 0.4174(5) 0.4586(4) 0.1598(3) 0.060 Uani 1 1 d . . . . .
H28O H 0.3920 0.4763 0.1390 0.072 Uiso 1 1 calc R U . . .
H28P H 0.4444 0.4363 0.1436 0.072 Uiso 1 1 calc R U . . .
C286 C 0.3944(5) 0.3236(6) 0.2639(4) 0.085 Uani 1 1 d . . . . .
H28Q H 0.3715 0.2913 0.2600 0.102 Uiso 1 1 calc R U . . .
H28R H 0.4356 0.3154 0.2579 0.102 Uiso 1 1 calc R U . . .
C287 C 0.5034(5) 0.3879(4) 0.4032(4) 0.063 Uani 1 1 d . . . . .
H28S H 0.5325 0.3611 0.3963 0.076 Uiso 1 1 calc R U . . .
H28T H 0.4960 0.3869 0.4336 0.076 Uiso 1 1 calc R U . . .
C288 C 0.6549(4) 0.4995(5) 0.3405(4) 0.064 Uani 1 1 d . . . . .
H28U H 0.6521 0.5331 0.3285 0.077 Uiso 1 1 calc R U . . .
H28V H 0.6514 0.4731 0.3165 0.077 Uiso 1 1 calc R U . . .
C301 C 0.8595(5) 0.1964(5) 0.1921(4) 0.069 Uani 1 1 d . . . . .
H30D H 0.8781 0.2289 0.1937 0.083 Uiso 1 1 calc R U . . .
C302 C 0.8122(6) 0.2803(5) 0.3071(4) 0.077 Uani 1 1 d . . . . .
H30E H 0.8388 0.2970 0.2907 0.092 Uiso 1 1 calc R U . . .
C303 C 0.6179(6) 0.1425(5) 0.2978(5) 0.089 Uani 1 1 d . . . . .
H30F H 0.6000 0.1121 0.3053 0.107 Uiso 1 1 calc R U . . .
C304 C 0.8843(7) 0.1396(6) 0.3975(6) 0.113 Uani 1 1 d . . . . .
H30G H 0.8782 0.1092 0.3796 0.135 Uiso 1 1 calc R U . . .
C305 C 0.9427(10) 0.0845(7) 0.4407(7) 0.170 Uani 1 1 d . . . . .
H30H H 0.9657 0.0871 0.4681 0.254 Uiso 1 1 calc R U . . .
H30I H 0.9111 0.0593 0.4414 0.254 Uiso 1 1 calc R U . . .
H30J H 0.9684 0.0738 0.4180 0.254 Uiso 1 1 calc R U . . .
C306 C 0.9317(10) 0.1766(8) 0.4629(6) 0.188 Uani 1 1 d . . . . .
H30K H 0.9563 0.1641 0.4865 0.282 Uiso 1 1 calc R U . . .
H30L H 0.9536 0.2025 0.4495 0.282 Uiso 1 1 calc DR U . . .
H30M H 0.8958 0.1917 0.4737 0.282 Uiso 1 1 calc R U . . .
C307 C 0.7636(12) 0.0402(10) 0.0684(9) 0.198 Uani 1 1 d . U . . .
H307 H 0.8053 0.0433 0.0704 0.238 Uiso 1 1 calc R U . . .
C308 C 0.6899(11) 0.0081(12) 0.0160(11) 0.270 Uani 1 1 d . . . . .
H30N H 0.6873 -0.0189 -0.0071 0.404 Uiso 1 1 calc R U . . .
H30O H 0.6608 0.0017 0.0365 0.404 Uiso 1 1 calc R U . . .
H30P H 0.6821 0.0410 0.0044 0.404 Uiso 1 1 calc R U . . .
C309 C 0.7948(9) -0.0170(9) 0.0179(9) 0.213 Uani 1 1 d . . . . .
H30Q H 0.7801 -0.0403 -0.0061 0.320 Uiso 1 1 calc R U . . .
H30R H 0.8214 0.0081 0.0079 0.320 Uiso 1 1 calc R U . . .
H30S H 0.8160 -0.0363 0.0393 0.320 Uiso 1 1 calc R U . . .
C310 C 0.6568(8) 0.0546(7) 0.1934(7) 0.161 Uani 1 1 d . . . . .
H31A H 0.6694 0.0760 0.2178 0.193 Uiso 1 1 calc R U . . .
C311 C 0.6057(12) -0.0192(10) 0.1620(7) 0.229 Uani 1 1 d D U . . .
H31B H 0.5804 -0.0478 0.1674 0.343 Uiso 1 1 calc R U . . .
H31C H 0.5854 0.0015 0.1411 0.343 Uiso 1 1 calc R U . . .
H31D H 0.6424 -0.0322 0.1508 0.343 Uiso 1 1 calc R U . . .
C312 C 0.6233(12) 0.0032(11) 0.2484(7) 0.228 Uani 1 1 d D U . . .
H31E H 0.5973 -0.0253 0.2530 0.342 Uiso 1 1 calc R U . . .
H31F H 0.6640 -0.0051 0.2574 0.342 Uiso 1 1 calc R U . . .
H31G H 0.6111 0.0337 0.2651 0.342 Uiso 1 1 calc R U . . .
C313 C 0.5799(8) 0.2512(6) 0.4115(4) 0.107 Uani 1 1 d . . . . .
H31H H 0.5489 0.2500 0.3898 0.128 Uiso 1 1 calc R U . . .
C314 C 0.5012(8) 0.2622(9) 0.4630(7) 0.188 Uani 1 1 d . . . . .
H31I H 0.4989 0.2646 0.4939 0.283 Uiso 1 1 calc R U . . .
H31J H 0.4857 0.2934 0.4515 0.283 Uiso 1 1 calc R U . . .
H31K H 0.4779 0.2329 0.4504 0.283 Uiso 1 1 calc R U . . .
C315 C 0.6098(9) 0.2576(7) 0.4860(6) 0.150 Uani 1 1 d . . . . .
H31L H 0.5916 0.2607 0.5133 0.226 Uiso 1 1 calc R U . . .
H31M H 0.6332 0.2264 0.4840 0.226 Uiso 1 1 calc R U . . .
H31N H 0.6354 0.2871 0.4839 0.226 Uiso 1 1 calc R U . . .
N1 N 0.9164(6) 0.1353(6) 0.4323(4) 0.132 Uani 1 1 d . . . . .
N2 N 0.5650(6) 0.2555(5) 0.4523(4) 0.117 Uani 1 1 d . . . . .
N3 N 0.6195(9) 0.0128(8) 0.2025(6) 0.190 Uani 1 1 d D U . . .
N6 N 0.7462(6) 0.0087(5) 0.0363(4) 0.132 Uani 1 1 d . . . . .
O1 O 0.9355(4) 0.2686(4) 0.3975(3) 0.103 Uani 1 1 d . . . . .
H1 H 0.9662 0.2515 0.4014 0.155 Uiso 1 1 calc DR U . . .
O2 O 1.0907(5) 0.2334(5) 0.3828(5) 0.141 Uani 1 1 d . . . . .
H2 H 1.1234 0.2245 0.3740 0.211 Uiso 1 1 calc DR U . . .
O3 O 1.0490(4) 0.1424(5) 0.3479(5) 0.143 Uani 1 1 d . . . . .
H3 H 1.0604 0.1654 0.3664 0.214 Uiso 1 1 calc DR U . . .
O4 O 0.9016(3) 0.0732(3) 0.2441(3) 0.079 Uani 1 1 d . . . . .
O5 O 0.8174(3) 0.0745(3) 0.1791(3) 0.071 Uani 1 1 d . . . . .
O6 O 0.7898(3) 0.0465(3) 0.2588(3) 0.075 Uani 1 1 d . . . . .
O7 O 0.7615(4) 0.1146(3) 0.3543(2) 0.081 Uani 1 1 d . . . . .
O8 O 0.7454(3) 0.2194(3) 0.3799(2) 0.065 Uani 1 1 d . . . . .
O9 O 0.8389(3) 0.1410(3) 0.2970(3) 0.075 Uani 1 1 d . . . . .
O10 O 0.8718(3) 0.1677(3) 0.2231(2) 0.066 Uani 1 1 d . . . . .
O11 O 0.8254(3) 0.1848(3) 0.1603(2) 0.059 Uani 1 1 d . . . . .
O12 O 0.7564(3) 0.1372(3) 0.2237(2) 0.056 Uani 1 1 d . . . . .
O13 O 0.7307(3) 0.1934(3) 0.2999(2) 0.061 Uani 1 1 d . . . . .
O14 O 0.8311(3) 0.2413(3) 0.3228(2) 0.067 Uani 1 1 d . . . . .
O15 O 0.7596(3) 0.3019(3) 0.3102(2) 0.065 Uani 1 1 d . . . . .
O16 O 0.6295(4) 0.2488(3) 0.4006(3) 0.082 Uani 1 1 d . . . . .
O17 O 0.6153(3) 0.1811(3) 0.3253(2) 0.070 Uani 1 1 d . . . . .
O18 O 0.6410(3) 0.1394(3) 0.2623(2) 0.065 Uani 1 1 d . . . . .
O19 O 0.6745(3) 0.0673(3) 0.1624(3) 0.079 Uani 1 1 d . . . . .
O20 O 0.7440(4) 0.0651(3) 0.0947(3) 0.090 Uani 1 1 d . . . . .
O21 O 0.6499(3) 0.2472(3) 0.2592(2) 0.058 Uani 1 1 d . . . . .
O22 O 0.6625(3) 0.1743(3) 0.1855(2) 0.058 Uani 1 1 d . . . . .
O23 O 0.7538(3) 0.2383(3) 0.2232(2) 0.055 Uani 1 1 d . . . . .
O24 O 0.8766(3) 0.2327(3) 0.0971(3) 0.070 Uani 1 1 d . . . . .
O25 O 0.7786(3) 0.1682(3) 0.0847(2) 0.059 Uani 1 1 d . . . . .
O26 O 0.6546(3) 0.1557(3) 0.1006(2) 0.058 Uani 1 1 d . . . . .
O27 O 0.5578(3) 0.1973(3) 0.1407(2) 0.056 Uani 1 1 d . . . . .
O28 O 0.5385(3) 0.3402(3) 0.1487(2) 0.054 Uani 1 1 d . . . . .
O29 O 0.6159(3) 0.3650(3) 0.0857(2) 0.059 Uani 1 1 d . . . . .
O30 O 0.7546(3) 0.3846(3) 0.0709(2) 0.061 Uani 1 1 d . . . . .
O31 O 0.8630(3) 0.3595(3) 0.1070(2) 0.057 Uani 1 1 d . . . . .
O32 O 0.8144(3) 0.3877(3) 0.2835(2) 0.060 Uani 1 1 d . . . . .
O33 O 0.7269(3) 0.4110(3) 0.3362(2) 0.064 Uani 1 1 d . . . . .
O34 O 0.5982(3) 0.4054(3) 0.3489(2) 0.064 Uani 1 1 d . . . . .
O35 O 0.4942(3) 0.3633(3) 0.3123(2) 0.060 Uani 1 1 d . . . . .
O36 O 0.4638(3) 0.3813(3) 0.2117(2) 0.061 Uani 1 1 d . . . . .
O37 O 0.5405(3) 0.4487(3) 0.1847(2) 0.061 Uani 1 1 d . . . . .
O38 O 0.6827(3) 0.4616(3) 0.1735(2) 0.059 Uani 1 1 d . . . . .
O39 O 0.7854(3) 0.4041(3) 0.1672(2) 0.058 Uani 1 1 d . . . . .
O40 O 0.7220(3) 0.3350(3) 0.2259(2) 0.052 Uani 1 1 d . . . . .
O41 O 0.8073(3) 0.2921(3) 0.1577(2) 0.053 Uani 1 1 d . . . . .
O42 O 0.7080(3) 0.3414(2) 0.1428(2) 0.049 Uani 1 1 d . . . . .
O43 O 0.7159(3) 0.4273(2) 0.2481(2) 0.058 Uani 1 1 d . . . . .
O44 O 0.7767(3) 0.2867(3) 0.0788(2) 0.057 Uani 1 1 d . . . . .
O45 O 0.7247(3) 0.2263(3) 0.1382(2) 0.054 Uani 1 1 d . . . . .
O46 O 0.6572(3) 0.3452(3) 0.2902(2) 0.061 Uani 1 1 d . . . . .
O47 O 0.6457(3) 0.2761(2) 0.1791(2) 0.051 Uani 1 1 d . . . . .
O48 O 0.6198(3) 0.2664(3) 0.1015(2) 0.053 Uani 1 1 d . . . . .
O49 O 0.5660(3) 0.4179(3) 0.2638(2) 0.062 Uani 1 1 d . . . . .
O50 O 0.6260(3) 0.3733(3) 0.1900(2) 0.051 Uani 1 1 d . . . . .
O54 O 0.8606(4) 0.1777(3) 0.3846(3) 0.089 Uani 1 1 d . . . . .
O56 O 0.5777(3) 0.2944(3) 0.3261(2) 0.065 Uani 1 1 d . . . . .
O58 O 0.5613(3) 0.3266(3) 0.2417(2) 0.052 Uani 1 1 d . . . . .
O59 O 0.6887(3) 0.3329(3) 0.3796(2) 0.064 Uani 1 1 d . . . . .
Tb1 Tb 0.74000(3) 0.13046(3) 0.14752(2) 0.061 Uani 1 1 d . . . . .
Tb2 Tb 0.67061(3) 0.25822(3) 0.33392(2) 0.062 Uani 1 1 d . . . . .
Ti1 Ti 0.78658(9) 0.17515(8) 0.33729(7) 0.065 Uani 1 1 d . . . . .
Ti2 Ti 0.82588(9) 0.10097(8) 0.23945(7) 0.066 Uani 1 1 d . . . . .
Ti3 Ti 0.70284(8) 0.18784(8) 0.23935(6) 0.057 Uani 1 1 d . . . . .
Ti4 Ti 0.57226(8) 0.36036(8) 0.30305(6) 0.058 Uani 1 1 d . . . . .
Ti5 Ti 0.54265(8) 0.38481(8) 0.20521(6) 0.056 Uani 1 1 d . . . . .
Ti6 Ti 0.73545(8) 0.37652(8) 0.28301(6) 0.055 Uani 1 1 d . . . . .
Ti7 Ti 0.70389(8) 0.40142(7) 0.19260(6) 0.053 Uani 1 1 d . . . . .
Ti8 Ti 0.63879(8) 0.30642(8) 0.23638(6) 0.052 Uani 1 1 d . . . . .
Ti9 Ti 0.78529(8) 0.34728(8) 0.11460(6) 0.058 Uani 1 1 d . . . . .
Ti10 Ti 0.80037(8) 0.23651(8) 0.11102(6) 0.058 Uani 1 1 d . . . . .
Ti11 Ti 0.62422(8) 0.32729(8) 0.13134(6) 0.052 Uani 1 1 d . . . . .
Ti12 Ti 0.63438(8) 0.21402(7) 0.13823(6) 0.053 Uani 1 1 d . . . . .
Ti13 Ti 0.73809(8) 0.27976(7) 0.18268(6) 0.053 Uani 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
C1 O1 1.361(15) . ?
C1 C6 1.396(18) . ?
C1 C2 1.463(19) . ?
C2 C3 1.323(18) . ?
C2 C81 1.54(2) . ?
C3 C4 1.36(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.42(2) . ?
C4 C7 1.49(2) . ?
C5 C6 1.392(18) . ?
C5 H5A 0.9500 . ?
C6 C88 1.513(17) . ?
C7 C10 1.44(2) . ?
C7 C8 1.527(10) . ?
C7 C9 1.60(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.33(2) . ?
C11 C16 1.40(2) . ?
C11 O2 1.44(2) . ?
C12 C13 1.42(3) . ?
C12 C82 1.53(3) . ?
C13 C14 1.33(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.42(2) . ?
C14 C17 1.49(2) . ?
C15 C16 1.42(2) . ?
C15 H15A 0.9500 . ?
C16 C81 1.47(2) . ?
C17 C19 1.55(3) . ?
C17 C18 1.56(2) . ?
C17 C20 1.58(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.36(2) . ?
C21 O3 1.396(17) . ?
C21 C26 1.48(2) . ?
C22 C23 1.36(2) . ?
C22 C83 1.53(2) . ?
C23 C24 1.41(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.35(2) . ?
C24 C27 1.55(3) . ?
C25 C26 1.37(2) . ?
C25 H25A 0.9500 . ?
C26 C82 1.50(2) . ?
C27 C30 1.54(4) . ?
C27 C28 1.57(3) . ?
C27 C29 1.63(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O4 1.370(14) . ?
C31 C32 1.379(19) . ?
C31 C36 1.404(19) . ?
C32 C33 1.396(19) . ?
C32 C84 1.507(18) . ?
C33 C34 1.36(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.35(2) . ?
C34 C37 1.55(3) . ?
C35 C36 1.39(2) . ?
C35 H35A 0.9500 . ?
C36 C83 1.50(2) . ?
C37 C39 1.516(10) . ?
C37 C40 1.52(4) . ?
C37 C38 1.66(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O5 1.360(13) . ?
C41 C42 1.397(18) . ?
C41 C46 1.413(18) . ?
C42 C43 1.420(18) . ?
C42 C85 1.492(18) . ?
C43 C44 1.37(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.37(2) . ?
C44 C47 1.65(3) . ?
C45 C46 1.395(19) . ?
C45 H45A 0.9500 . ?
C46 C84 1.553(19) . ?
C47 C49 1.41(3) . ?
C47 C50 1.53(3) . ?
C47 C48 1.57(4) . ?
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 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.374(18) . ?
C51 O6 1.386(13) . ?
C51 C52 1.465(19) . ?
C52 C53 1.357(18) . ?
C52 C85 1.485(18) . ?
C53 C54 1.34(2) . ?
C53 H53A 0.9500 . ?
C54 C55 1.44(2) . ?
C54 C57 1.60(2) . ?
C55 C56 1.364(17) . ?
C55 H55A 0.9500 . ?
C56 C86 1.556(18) . ?
C57 C60 1.46(3) . ?
C57 C58 1.47(3) . ?
C57 C59 1.50(3) . ?
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 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.344(16) . ?
C61 O7 1.402(14) . ?
C61 C62 1.411(17) . ?
C62 C63 1.384(18) . ?
C62 C86 1.526(18) . ?
C63 C64 1.35(2) . ?
C63 H63A 0.9500 . ?
C64 C65 1.38(2) . ?
C64 C67 1.52(2) . ?
C65 C66 1.385(17) . ?
C65 H65A 0.9500 . ?
C66 C87 1.519(18) . ?
C67 C70 1.50(2) . ?
C67 C68 1.53(2) . ?
C67 C69 1.54(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 O8 1.375(12) . ?
C71 C72 1.382(15) . ?
C71 C76 1.397(16) . ?
C72 C73 1.404(17) . ?
C72 C87 1.553(18) . ?
C73 C74 1.382(18) . ?
C73 H73A 0.9500 . ?
C74 C75 1.393(18) . ?
C74 C77 1.61(2) . ?
C75 C76 1.366(17) . ?
C75 H75A 0.9500 . ?
C76 C88 1.521(18) . ?
C77 C78 1.43(2) . ?
C77 C79 1.53(3) . ?
C77 C80 1.55(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
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 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C101 O24 1.352(12) . ?
C101 C102 1.405(15) . ?
C101 C106 1.434(15) . ?
C102 C103 1.373(15) . ?
C102 C181 1.517(16) . ?
C103 C104 1.367(16) . ?
C103 H10D 0.9500 . ?
C104 C105 1.378(16) . ?
C104 C107 1.561(19) . ?
C105 C106 1.403(15) . ?
C105 H10E 0.9500 . ?
C106 C188 1.490(15) . ?
C107 C108 1.529(9) . ?
C107 C109 1.537(10) . ?
C107 C110 1.539(10) . ?
C108 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 O31 1.388(12) . ?
C111 C112 1.402(15) . ?
C111 C116 1.408(15) . ?
C112 C113 1.364(14) . ?
C112 C188 1.504(15) . ?
C113 C114 1.345(15) . ?
C113 H11D 0.9500 . ?
C114 C115 1.415(16) . ?
C114 C117 1.533(17) . ?
C115 C116 1.361(15) . ?
C115 H11E 0.9500 . ?
C116 C187 1.513(15) . ?
C117 C118 1.47(2) . ?
C117 C120 1.48(2) . ?
C117 C119 1.48(2) . ?
C118 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C122 1.366(14) . ?
C121 O30 1.374(12) . ?
C121 C126 1.402(15) . ?
C122 C123 1.414(16) . ?
C122 C187 1.519(15) . ?
C123 C124 1.350(17) . ?
C123 H12D 0.9500 . ?
C124 C125 1.401(17) . ?
C124 C127 1.554(18) . ?
C125 C126 1.380(15) . ?
C125 H12E 0.9500 . ?
C126 C186 1.523(15) . ?
C127 C129 1.452(19) . ?
C127 C130 1.48(4) . ?
C127 C128 1.49(2) . ?
C128 H12F 0.9800 . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C129 H12J 0.9800 . ?
C129 H12K 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C130 H13D 0.9800 . ?
C131 C132 1.366(14) . ?
C131 O29 1.399(12) . ?
C131 C136 1.427(14) . ?
C132 C133 1.385(15) . ?
C132 C186 1.493(15) . ?
C133 C134 1.364(15) . ?
C133 H13E 0.9500 . ?
C134 C135 1.373(15) . ?
C134 C137 1.505(16) . ?
C135 C136 1.385(15) . ?
C135 H13F 0.9500 . ?
C136 C185 1.496(14) . ?
C137 C139 1.431(19) . ?
C137 C140 1.43(2) . ?
C137 C138 1.58(2) . ?
C138 H13G 0.9800 . ?
C138 H13H 0.9800 . ?
C138 H13I 0.9800 . ?
C139 H13J 0.9800 . ?
C139 H13K 0.9800 . ?
C139 H13L 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 C146 1.380(15) . ?
C141 O28 1.387(12) . ?
C141 C142 1.401(14) . ?
C142 C143 1.403(14) . ?
C142 C185 1.488(15) . ?
C143 C144 1.317(14) . ?
C143 H14D 0.9500 . ?
C144 C145 1.377(16) . ?
C144 C147 1.559(17) . ?
C145 C146 1.465(16) . ?
C145 H14E 0.9500 . ?
C146 C184 1.522(16) . ?
C147 C150 1.47(2) . ?
C147 C149 1.506(19) . ?
C147 C148 1.59(2) . ?
C148 H14F 0.9800 . ?
C148 H14G 0.9800 . ?
C148 H14H 0.9800 . ?
C149 H14I 0.9800 . ?
C149 H14J 0.9800 . ?
C149 H14K 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C150 H15D 0.9800 . ?
C151 O27 1.357(11) . ?
C151 C152 1.381(13) . ?
C151 C156 1.388(14) . ?
C152 C153 1.365(14) . ?
C152 C184 1.505(15) . ?
C153 C154 1.406(16) . ?
C153 H15E 0.9500 . ?
C154 C155 1.388(15) . ?
C154 C157 1.559(17) . ?
C155 C156 1.427(15) . ?
C155 H15F 0.9500 . ?
C156 C183 1.530(15) . ?
C157 C158 1.46(2) . ?
C157 C159 1.47(3) . ?
C157 C160 1.482(19) . ?
C158 H15G 0.9800 . ?
C158 H15H 0.9800 . ?
C158 H15I 0.9800 . ?
C159 H15J 0.9800 . ?
C159 H15K 0.9800 . ?
C159 H15L 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 O26 1.385(12) . ?
C161 C162 1.388(14) . ?
C161 C166 1.402(15) . ?
C162 C163 1.399(15) . ?
C162 C183 1.496(15) . ?
C163 C164 1.393(16) . ?
C163 H16D 0.9500 . ?
C164 C165 1.402(15) . ?
C164 C167 1.505(16) . ?
C165 C166 1.386(15) . ?
C165 H16E 0.9500 . ?
C166 C182 1.496(14) . ?
C167 C168 1.493(17) . ?
C167 C169 1.551(18) . ?
C167 C170 1.566(16) . ?
C168 H16F 0.9800 . ?
C168 H16G 0.9800 . ?
C168 H16H 0.9800 . ?
C169 H16I 0.9800 . ?
C169 H16J 0.9800 . ?
C169 H16K 0.9800 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 O25 1.345(13) . ?
C171 C172 1.419(16) . ?
C171 C176 1.424(16) . ?
C172 C173 1.371(16) . ?
C172 C182 1.497(14) . ?
C173 C174 1.391(18) . ?
C173 H17D 0.9500 . ?
C174 C175 1.417(19) . ?
C174 C177 1.537(9) . ?
C175 C176 1.355(17) . ?
C175 H17E 0.9500 . ?
C176 C181 1.508(17) . ?
C177 C178 1.541(10) . ?
C177 C179 1.544(10) . ?
C177 C180 1.559(10) . ?
C178 H17F 0.9800 . ?
C178 H17G 0.9800 . ?
C178 H17H 0.9800 . ?
C179 H17I 0.9800 . ?
C179 H17J 0.9800 . ?
C179 H17K 0.9800 . ?
C180 H18D 0.9800 . ?
C180 H18Y 0.9800 . ?
C180 H18Z 0.9800 . ?
C181 H18E 0.9900 . ?
C181 H18F 0.9900 . ?
C182 H18G 0.9900 . ?
C182 H18H 0.9900 . ?
C183 H18I 0.9900 . ?
C183 H18J 0.9900 . ?
C184 H18K 0.9900 . ?
C184 H18L 0.9900 . ?
C185 H18M 0.9900 . ?
C185 H18N 0.9900 . ?
C186 H18O 0.9900 . ?
C186 H18P 0.9900 . ?
C187 H18Q 0.9900 . ?
C187 H18R 0.9900 . ?
C188 H18S 0.9900 . ?
C188 H18T 0.9900 . ?
C201 O32 1.345(12) . ?
C201 C206 1.385(14) . ?
C201 C202 1.439(16) . ?
C202 C203 1.403(15) . ?
C202 C281 1.501(16) . ?
C203 C204 1.364(16) . ?
C203 H20D 0.9500 . ?
C204 C205 1.393(16) . ?
C204 C207 1.550(17) . ?
C205 C206 1.388(15) . ?
C205 H20E 0.9500 . ?
C206 C282 1.514(15) . ?
C207 C210 1.42(2) . ?
C207 C209 1.475(19) . ?
C207 C208 1.62(2) . ?
C208 H20F 0.9800 . ?
C208 H20G 0.9800 . ?
C208 H20H 0.9800 . ?
C209 H20I 0.9800 . ?
C209 H20J 0.9800 . ?
C209 H20K 0.9800 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 O39 1.379(12) . ?
C211 C216 1.404(15) . ?
C211 C212 1.419(15) . ?
C212 C213 1.368(16) . ?
C212 C282 1.517(15) . ?
C213 C214 1.395(18) . ?
C213 H21D 0.9500 . ?
C214 C215 1.416(17) . ?
C214 C217 1.524(18) . ?
C215 C216 1.360(16) . ?
C215 H21E 0.9500 . ?
C216 C283 1.501(15) . ?
C217 C219 1.46(2) . ?
C217 C220 1.51(2) . ?
C217 C218 1.54(2) . ?
C218 H21F 0.9800 . ?
C218 H21G 0.9800 . ?
C218 H21H 0.9800 . ?
C219 H21I 0.9800 . ?
C219 H21J 0.9800 . ?
C219 H21K 0.9800 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C221 O38 1.355(12) . ?
C221 C226 1.373(15) . ?
C221 C222 1.414(15) . ?
C222 C223 1.351(15) . ?
C222 C283 1.518(15) . ?
C223 C224 1.391(16) . ?
C223 H22D 0.9500 . ?
C224 C225 1.380(17) . ?
C224 C227 1.518(18) . ?
C225 C226 1.390(15) . ?
C225 H22E 0.9500 . ?
C226 C284 1.508(16) . ?
C227 C228 1.51(2) . ?
C227 C229 1.53(2) . ?
C227 C230 1.54(2) . ?
C228 H22F 0.9800 . ?
C228 H22G 0.9800 . ?
C228 H22H 0.9800 . ?
C229 H22I 0.9800 . ?
C229 H22J 0.9800 . ?
C229 H22K 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C230 H23D 0.9800 . ?
C231 O37 1.372(11) . ?
C231 C232 1.385(16) . ?
C231 C236 1.390(15) . ?
C232 C233 1.418(16) . ?
C232 C285 1.540(17) . ?
C233 C234 1.397(17) . ?
C233 H23E 0.9500 . ?
C234 C235 1.403(16) . ?
C234 C237 1.511(17) . ?
C235 C236 1.373(15) . ?
C235 H23F 0.9500 . ?
C236 C284 1.515(15) . ?
C237 C238 1.45(2) . ?
C237 C240 1.53(2) . ?
C237 C239 1.55(2) . ?
C238 H23G 0.9800 . ?
C238 H23H 0.9800 . ?
C238 H23I 0.9800 . ?
C239 H23J 0.9800 . ?
C239 H23K 0.9800 . ?
C239 H23L 0.9800 . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
C241 O36 1.367(12) . ?
C241 C246 1.376(16) . ?
C241 C242 1.401(15) . ?
C242 C243 1.387(15) . ?
C242 C285 1.494(16) . ?
C243 C244 1.381(17) . ?
C243 H24D 0.9500 . ?
C244 C245 1.411(17) . ?
C244 C247 1.587(18) . ?
C245 C246 1.411(15) . ?
C245 H24E 0.9500 . ?
C246 C286 1.521(17) . ?
C247 C250 1.44(2) . ?
C247 C249 1.46(2) . ?
C247 C248 1.55(3) . ?
C248 H24F 0.9800 . ?
C248 H24G 0.9800 . ?
C248 H24H 0.9800 . ?
C249 H24I 0.9800 . ?
C249 H24J 0.9800 . ?
C249 H24K 0.9800 . ?
C250 H25B 0.9800 . ?
C250 H25C 0.9800 . ?
C250 H25D 0.9800 . ?
C251 O35 1.332(11) . ?
C251 C256 1.392(15) . ?
C251 C252 1.407(15) . ?
C252 C253 1.394(15) . ?
C252 C286 1.515(16) . ?
C253 C254 1.398(16) . ?
C253 H25E 0.9500 . ?
C254 C255 1.382(16) . ?
C254 C257 1.562(18) . ?
C255 C256 1.384(15) . ?
C255 H25F 0.9500 . ?
C256 C287 1.532(15) . ?
C257 C260 1.46(2) . ?
C257 C259 1.47(3) . ?
C257 C258 1.55(3) . ?
C258 H25G 0.9800 . ?
C258 H25H 0.9800 . ?
C258 H25I 0.9800 . ?
C259 H25J 0.9800 . ?
C259 H25K 0.9800 . ?
C259 H25L 0.9800 . ?
C260 H26A 0.9800 . ?
C260 H26B 0.9800 . ?
C260 H26C 0.9800 . ?
C261 O34 1.346(11) . ?
C261 C262 1.379(14) . ?
C261 C266 1.398(15) . ?
C262 C263 1.426(15) . ?
C262 C287 1.542(15) . ?
C263 C264 1.365(16) . ?
C263 H26D 0.9500 . ?
C264 C265 1.380(15) . ?
C264 C267 1.543(16) . ?
C265 C266 1.390(14) . ?
C265 H26E 0.9500 . ?
C266 C288 1.530(15) . ?
C267 C269 1.520(17) . ?
C267 C270 1.549(17) . ?
C267 C268 1.551(18) . ?
C268 H26F 0.9800 . ?
C268 H26G 0.9800 . ?
C268 H26H 0.9800 . ?
C269 H26I 0.9800 . ?
C269 H26J 0.9800 . ?
C269 H26K 0.9800 . ?
C270 H27A 0.9800 . ?
C270 H27B 0.9800 . ?
C270 H27C 0.9800 . ?
C271 O33 1.330(13) . ?
C271 C272 1.386(16) . ?
C271 C276 1.413(15) . ?
C272 C273 1.417(16) . ?
C272 C288 1.541(16) . ?
C273 C274 1.381(16) . ?
C273 H27D 0.9500 . ?
C274 C275 1.385(16) . ?
C274 C277 1.525(18) . ?
C275 C276 1.391(15) . ?
C275 H27E 0.9500 . ?
C276 C281 1.513(15) . ?
C277 C279 1.49(2) . ?
C277 C278 1.49(2) . ?
C277 C280 1.59(2) . ?
C278 H27F 0.9800 . ?
C278 H27G 0.9800 . ?
C278 H27H 0.9800 . ?
C279 H27I 0.9800 . ?
C279 H27J 0.9800 . ?
C279 H27K 0.9800 . ?
C280 H28D 0.9800 . ?
C280 H28E 0.9800 . ?
C280 H28F 0.9800 . ?
C281 H28G 0.9900 . ?
C281 H28H 0.9900 . ?
C282 H28I 0.9900 . ?
C282 H28J 0.9900 . ?
C283 H28K 0.9900 . ?
C283 H28L 0.9900 . ?
C284 H28M 0.9900 . ?
C284 H28N 0.9900 . ?
C285 H28O 0.9900 . ?
C285 H28P 0.9900 . ?
C286 H28Q 0.9900 . ?
C286 H28R 0.9900 . ?
C287 H28S 0.9900 . ?
C287 H28T 0.9900 . ?
C288 H28U 0.9900 . ?
C288 H28V 0.9900 . ?
C301 O11 1.247(13) . ?
C301 O10 1.300(13) . ?
C301 H30D 0.9500 . ?
C302 O14 1.240(14) . ?
C302 O15 1.334(14) . ?
C302 H30E 0.9500 . ?
C303 O18 1.269(15) . ?
C303 O17 1.290(15) . ?
C303 H30F 0.9500 . ?
C304 O54 1.223(16) . ?
C304 N1 1.295(18) . ?
C304 H30G 0.9500 . ?
C305 N1 1.50(2) . ?
C305 H30H 0.9800 . ?
C305 H30I 0.9800 . ?
C305 H30J 0.9800 . ?
C306 N1 1.43(2) . ?
C306 H30K 0.9800 . ?
C306 H30L 0.9800 . ?
C306 H30M 0.9800 . ?
C307 O20 1.14(3) . ?
C307 N6 1.30(3) . ?
C307 H307 0.9500 . ?
C308 N6 1.39(3) . ?
C308 H30N 0.9800 . ?
C308 H30O 0.9800 . ?
C308 H30P 0.9800 . ?
C309 N6 1.43(2) . ?
C309 H30Q 0.9800 . ?
C309 H30R 0.9800 . ?
C309 H30S 0.9800 . ?
C310 O19 1.155(19) . ?
C310 N3 1.45(2) . ?
C310 H31A 0.9500 . ?
C311 N3 1.495(10) . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C311 H31D 0.9800 . ?
C312 N3 1.489(10) . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C312 H31G 0.9800 . ?
C313 O16 1.202(16) . ?
C313 N2 1.353(16) . ?
C313 H31H 0.9500 . ?
C314 N2 1.52(2) . ?
C314 H31I 0.9800 . ?
C314 H31J 0.9800 . ?
C314 H31K 0.9800 . ?
C315 N2 1.423(19) . ?
C315 H31L 0.9800 . ?
C315 H31M 0.9800 . ?
C315 H31N 0.9800 . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
O3 H3 0.8400 . ?
O4 Ti2 1.874(8) . ?
O5 Ti2 1.979(8) . ?
O5 Tb1 2.503(7) . ?
O6 Ti2 1.815(9) . ?
O7 Ti1 1.824(9) . ?
O8 Ti1 1.998(7) . ?
O8 Tb2 2.440(7) . ?
O9 Ti1 1.971(8) . ?
O9 Ti2 2.038(8) . ?
O10 Ti2 2.156(8) . ?
O11 Ti10 2.194(8) . ?
O11 Tb1 2.405(7) . ?
O12 Ti3 1.870(7) . ?
O12 Ti2 1.907(7) . ?
O12 Tb1 2.407(7) . ?
O13 Ti1 1.771(7) . ?
O13 Ti3 1.971(7) . ?
O13 Tb2 2.424(7) . ?
O14 Ti1 2.107(8) . ?
O15 Ti6 2.258(8) . ?
O15 Tb2 2.511(7) . ?
O16 Tb2 2.392(8) . ?
O17 Tb2 2.376(7) . ?
O18 Ti3 2.097(8) . ?
O19 Tb1 2.325(7) . ?
O20 Tb1 2.313(9) . ?
O21 Ti8 1.779(7) . ?
O21 Ti3 2.061(7) . ?
O21 Tb2 2.376(7) . ?
O22 Ti3 1.889(7) . ?
O22 Ti12 1.962(8) . ?
O22 Tb1 2.444(6) . ?
O23 Ti13 1.763(7) . ?
O23 Ti3 1.884(7) . ?
O24 Ti10 1.819(7) . ?
O25 Ti10 1.975(7) . ?
O25 Tb1 2.495(7) . ?
O26 Ti12 1.948(6) . ?
O26 Tb1 2.489(7) . ?
O27 Ti12 1.804(6) . ?
O28 Ti5 2.061(7) . ?
O28 Ti11 2.083(6) . ?
O29 Ti11 1.812(8) . ?
O30 Ti9 1.854(8) . ?
O31 Ti9 1.830(7) . ?
O32 Ti6 1.819(6) . ?
O33 Ti6 1.873(7) . ?
O34 Ti4 1.867(7) . ?
O35 Ti4 1.821(7) . ?
O36 Ti5 1.823(7) . ?
O37 Ti5 1.847(8) . ?
O38 Ti7 1.793(7) . ?
O39 Ti7 2.073(6) . ?
O39 Ti9 2.152(7) . ?
O40 Ti13 1.973(6) . ?
O40 Ti6 2.045(6) . ?
O40 Ti8 2.092(6) . ?
O40 Ti7 2.134(7) . ?
O41 Ti13 1.848(6) . ?
O41 Ti10 1.998(6) . ?
O41 Ti9 2.103(7) . ?
O42 Ti11 1.947(6) . ?
O42 Ti9 2.035(6) . ?
O42 Ti7 2.153(6) . ?
O42 Ti13 2.211(7) . ?
O43 Ti6 1.835(7) . ?
O43 Ti7 1.837(7) . ?
O44 Ti10 1.791(7) . ?
O44 Ti9 1.890(7) . ?
O45 Ti13 1.924(7) . ?
O45 Ti10 1.999(6) . ?
O45 Ti12 2.081(6) . ?
O45 Tb1 2.586(7) . ?
O46 Ti8 1.938(7) . ?
O46 Ti6 1.995(7) . ?
O46 Ti4 2.036(7) . ?
O46 Tb2 2.770(8) . ?
O47 Ti8 1.941(6) . ?
O47 Ti12 2.012(6) . ?
O47 Ti13 2.101(6) . ?
O47 Ti11 2.131(7) . ?
O48 Ti11 1.799(7) . ?
O48 Ti12 1.884(7) . ?
O49 Ti5 2.024(7) . ?
O49 Ti4 2.029(8) . ?
O50 Ti7 1.915(6) . ?
O50 Ti5 2.005(6) . ?
O50 Ti11 2.136(7) . ?
O50 Ti8 2.381(7) . ?
O54 Ti1 2.175(9) . ?
O56 Ti4 1.935(8) . ?
O56 Tb2 2.328(7) . ?
O58 Ti8 1.857(6) . ?
O58 Ti5 2.016(7) . ?
O58 Ti4 2.073(6) . ?
O59 Tb2 2.370(7) . ?
Tb1 Ti12 3.277(2) . ?
Tb1 Ti3 3.333(2) . ?
Tb1 Ti10 3.420(2) . ?
Tb2 Ti1 3.434(2) . ?
Tb2 Ti8 3.455(2) . ?
Tb2 Ti3 3.519(2) . ?
Ti3 Ti13 3.247(3) . ?
Ti4 Ti8 2.956(3) . ?
Ti4 Ti5 3.235(3) . ?
Ti5 Ti8 3.172(3) . ?
Ti5 Ti11 3.354(3) . ?
Ti6 Ti7 3.021(3) . ?
Ti6 Ti8 3.094(3) . ?
Ti7 Ti11 3.132(3) . ?
Ti7 Ti13 3.297(3) . ?
Ti7 Ti8 3.338(3) . ?
Ti8 Ti13 2.970(3) . ?
Ti9 Ti10 2.934(3) . ?
Ti9 Ti13 3.133(3) . ?
Ti10 Ti13 2.913(3) . ?
Ti11 Ti12 3.016(3) . ?
Ti11 Ti13 3.269(3) . ?
Ti12 Ti13 3.119(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 121.7(13) . . ?
O1 C1 C2 118.9(12) . . ?
C6 C1 C2 119.3(13) . . ?
C3 C2 C1 118.6(14) . . ?
C3 C2 C81 123.8(15) . . ?
C1 C2 C81 117.5(13) . . ?
C2 C3 C4 124.8(15) . . ?
C2 C3 H3A 117.6 . . ?
C4 C3 H3A 117.6 . . ?
C3 C4 C5 117.1(14) . . ?
C3 C4 C7 123.6(16) . . ?
C5 C4 C7 119.4(16) . . ?
C6 C5 C4 122.2(15) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
C5 C6 C1 118.0(13) . . ?
C5 C6 C88 118.6(14) . . ?
C1 C6 C88 123.0(12) . . ?
C10 C7 C4 116.8(15) . . ?
C10 C7 C8 119(2) . . ?
C4 C7 C8 111.8(16) . . ?
C10 C7 C9 103.9(19) . . ?
C4 C7 C9 105.6(19) . . ?
C8 C7 C9 96.1(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 126(2) . . ?
C12 C11 O2 123(2) . . ?
C16 C11 O2 111.5(17) . . ?
C11 C12 C13 117(2) . . ?
C11 C12 C82 121(2) . . ?
C13 C12 C82 122(2) . . ?
C14 C13 C12 125(2) . . ?
C14 C13 H13A 117.6 . . ?
C12 C13 H13A 117.6 . . ?
C13 C14 C15 115(2) . . ?
C13 C14 C17 124(2) . . ?
C15 C14 C17 121.1(18) . . ?
C14 C15 C16 124.6(18) . . ?
C14 C15 H15A 117.7 . . ?
C16 C15 H15A 117.7 . . ?
C11 C16 C15 112.9(16) . . ?
C11 C16 C81 126.8(19) . . ?
C15 C16 C81 120.1(16) . . ?
C14 C17 C19 111.6(16) . . ?
C14 C17 C18 113.3(17) . . ?
C19 C17 C18 107(2) . . ?
C14 C17 C20 107(2) . . ?
C19 C17 C20 113(2) . . ?
C18 C17 C20 105.1(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 O3 125.2(17) . . ?
C22 C21 C26 122.6(15) . . ?
O3 C21 C26 112.2(17) . . ?
C23 C22 C21 119.4(17) . . ?
C23 C22 C83 122.2(18) . . ?
C21 C22 C83 118.4(17) . . ?
C22 C23 C24 121.2(19) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C25 C24 C23 117.4(16) . . ?
C25 C24 C27 128.9(17) . . ?
C23 C24 C27 113.5(19) . . ?
C24 C25 C26 126.4(17) . . ?
C24 C25 H25A 116.8 . . ?
C26 C25 H25A 116.8 . . ?
C25 C26 C21 112.6(15) . . ?
C25 C26 C82 124.8(17) . . ?
C21 C26 C82 122.6(18) . . ?
C30 C27 C24 106(2) . . ?
C30 C27 C28 107(2) . . ?
C24 C27 C28 108(2) . . ?
C30 C27 C29 125(3) . . ?
C24 C27 C29 104(2) . . ?
C28 C27 C29 105(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C32 120.5(13) . . ?
O4 C31 C36 118.7(14) . . ?
C32 C31 C36 120.8(12) . . ?
C31 C32 C33 119.2(14) . . ?
C31 C32 C84 122.2(11) . . ?
C33 C32 C84 118.5(14) . . ?
C34 C33 C32 119.9(16) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C35 C34 C33 121.0(15) . . ?
C35 C34 C37 114.0(19) . . ?
C33 C34 C37 124.7(19) . . ?
C34 C35 C36 121.3(16) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C35 C36 C31 117.4(16) . . ?
C35 C36 C83 125.9(15) . . ?
C31 C36 C83 116.5(13) . . ?
C39 C37 C40 116(2) . . ?
C39 C37 C34 104.4(18) . . ?
C40 C37 C34 116(2) . . ?
C39 C37 C38 105.7(17) . . ?
C40 C37 C38 105.3(13) . . ?
C34 C37 C38 109(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 C42 119.1(11) . . ?
O5 C41 C46 123.0(13) . . ?
C42 C41 C46 117.8(11) . . ?
C41 C42 C43 120.3(12) . . ?
C41 C42 C85 121.9(11) . . ?
C43 C42 C85 117.6(13) . . ?
C44 C43 C42 121.2(15) . . ?
C44 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C43 C44 C45 117.2(14) . . ?
C43 C44 C47 122.3(17) . . ?
C45 C44 C47 118.8(16) . . ?
C44 C45 C46 123.9(17) . . ?
C44 C45 H45A 118.1 . . ?
C46 C45 H45A 118.1 . . ?
C45 C46 C41 118.3(16) . . ?
C45 C46 C84 121.7(14) . . ?
C41 C46 C84 119.8(12) . . ?
C49 C47 C50 109(2) . . ?
C49 C47 C48 115(2) . . ?
C50 C47 C48 114(2) . . ?
C49 C47 C44 114(2) . . ?
C50 C47 C44 107(2) . . ?
C48 C47 C44 97.7(18) . . ?
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 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 O6 121.9(14) . . ?
C56 C51 C52 122.6(11) . . ?
O6 C51 C52 115.4(13) . . ?
C53 C52 C51 112.8(13) . . ?
C53 C52 C85 124.3(13) . . ?
C51 C52 C85 122.9(11) . . ?
C54 C53 C52 126.4(15) . . ?
C54 C53 H53A 116.8 . . ?
C52 C53 H53A 116.8 . . ?
C53 C54 C55 119.5(14) . . ?
C53 C54 C57 120.6(17) . . ?
C55 C54 C57 119.9(16) . . ?
C56 C55 C54 117.8(15) . . ?
C56 C55 H55A 121.1 . . ?
C54 C55 H55A 121.1 . . ?
C55 C56 C51 120.6(14) . . ?
C55 C56 C86 120.0(13) . . ?
C51 C56 C86 119.3(12) . . ?
C60 C57 C58 112(2) . . ?
C60 C57 C59 109(2) . . ?
C58 C57 C59 106(2) . . ?
C60 C57 C54 113(2) . . ?
C58 C57 C54 109.5(19) . . ?
C59 C57 C54 107(2) . . ?
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 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 O7 119.2(12) . . ?
C66 C61 C62 122.6(13) . . ?
O7 C61 C62 118.1(11) . . ?
C63 C62 C61 117.5(14) . . ?
C63 C62 C86 120.1(13) . . ?
C61 C62 C86 122.4(13) . . ?
C64 C63 C62 120.5(17) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C63 C64 C65 120.5(15) . . ?
C63 C64 C67 120.9(17) . . ?
C65 C64 C67 118.7(16) . . ?
C64 C65 C66 120.9(14) . . ?
C64 C65 H65A 119.6 . . ?
C66 C65 H65A 119.6 . . ?
C61 C66 C65 117.9(13) . . ?
C61 C66 C87 120.8(12) . . ?
C65 C66 C87 121.3(12) . . ?
C70 C67 C64 116.3(17) . . ?
C70 C67 C68 111(3) . . ?
C64 C67 C68 114(2) . . ?
C70 C67 C69 115(3) . . ?
C64 C67 C69 109(2) . . ?
C68 C67 C69 89(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O8 C71 C72 116.8(10) . . ?
O8 C71 C76 121.7(10) . . ?
C72 C71 C76 121.3(11) . . ?
C71 C72 C73 119.2(12) . . ?
C71 C72 C87 125.1(11) . . ?
C73 C72 C87 115.7(12) . . ?
C74 C73 C72 120.0(14) . . ?
C74 C73 H73A 120.0 . . ?
C72 C73 H73A 120.0 . . ?
C73 C74 C75 119.1(13) . . ?
C73 C74 C77 121.0(14) . . ?
C75 C74 C77 119.9(13) . . ?
C76 C75 C74 122.2(13) . . ?
C76 C75 H75A 118.9 . . ?
C74 C75 H75A 118.9 . . ?
C75 C76 C71 118.1(13) . . ?
C75 C76 C88 124.1(12) . . ?
C71 C76 C88 117.6(11) . . ?
C78 C77 C79 107.5(19) . . ?
C78 C77 C80 114.8(19) . . ?
C79 C77 C80 108(2) . . ?
C78 C77 C74 112.4(14) . . ?
C79 C77 C74 106.7(15) . . ?
C80 C77 C74 107.2(14) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C16 C81 C2 115.5(15) . . ?
C16 C81 H81A 108.4 . . ?
C2 C81 H81A 108.4 . . ?
C16 C81 H81B 108.4 . . ?
C2 C81 H81B 108.4 . . ?
H81A C81 H81B 107.5 . . ?
C26 C82 C12 114.5(19) . . ?
C26 C82 H82A 108.6 . . ?
C12 C82 H82A 108.6 . . ?
C26 C82 H82B 108.6 . . ?
C12 C82 H82B 108.6 . . ?
H82A C82 H82B 107.6 . . ?
C36 C83 C22 111.6(12) . . ?
C36 C83 H83A 109.3 . . ?
C22 C83 H83A 109.3 . . ?
C36 C83 H83B 109.3 . . ?
C22 C83 H83B 109.3 . . ?
H83A C83 H83B 108.0 . . ?
C32 C84 C46 106.9(11) . . ?
C32 C84 H84A 110.3 . . ?
C46 C84 H84A 110.3 . . ?
C32 C84 H84B 110.3 . . ?
C46 C84 H84B 110.3 . . ?
H84A C84 H84B 108.6 . . ?
C52 C85 C42 115.7(12) . . ?
C52 C85 H85A 108.4 . . ?
C42 C85 H85A 108.4 . . ?
C52 C85 H85B 108.4 . . ?
C42 C85 H85B 108.4 . . ?
H85A C85 H85B 107.4 . . ?
C62 C86 C56 116.6(12) . . ?
C62 C86 H86A 108.1 . . ?
C56 C86 H86A 108.1 . . ?
C62 C86 H86B 108.1 . . ?
C56 C86 H86B 108.1 . . ?
H86A C86 H86B 107.3 . . ?
C66 C87 C72 113.0(11) . . ?
C66 C87 H87A 109.0 . . ?
C72 C87 H87A 109.0 . . ?
C66 C87 H87B 109.0 . . ?
C72 C87 H87B 109.0 . . ?
H87A C87 H87B 107.8 . . ?
C6 C88 C76 111.9(11) . . ?
C6 C88 H88A 109.2 . . ?
C76 C88 H88A 109.2 . . ?
C6 C88 H88B 109.2 . . ?
C76 C88 H88B 109.2 . . ?
H88A C88 H88B 107.9 . . ?
O24 C101 C102 122.4(9) . . ?
O24 C101 C106 116.4(9) . . ?
C102 C101 C106 121.3(10) . . ?
C103 C102 C101 118.7(10) . . ?
C103 C102 C181 122.1(11) . . ?
C101 C102 C181 119.0(10) . . ?
C104 C103 C102 122.1(11) . . ?
C104 C103 H10D 118.9 . . ?
C102 C103 H10D 118.9 . . ?
C103 C104 C105 119.2(11) . . ?
C103 C104 C107 122.4(11) . . ?
C105 C104 C107 118.3(11) . . ?
C104 C105 C106 122.9(12) . . ?
C104 C105 H10E 118.6 . . ?
C106 C105 H10E 118.6 . . ?
C105 C106 C101 115.6(11) . . ?
C105 C106 C188 124.1(11) . . ?
C101 C106 C188 120.3(9) . . ?
C108 C107 C109 106.5(17) . . ?
C108 C107 C110 112.0(18) . . ?
C109 C107 C110 105.8(19) . . ?
C108 C107 C104 111.4(13) . . ?
C109 C107 C104 109.9(17) . . ?
C110 C107 C104 110.9(16) . . ?
C107 C108 H10F 109.5 . . ?
C107 C108 H10G 109.5 . . ?
H10F C108 H10G 109.5 . . ?
C107 C108 H10H 109.5 . . ?
H10F C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
C107 C109 H10J 109.5 . . ?
H10I C109 H10J 109.5 . . ?
C107 C109 H10K 109.5 . . ?
H10I C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O31 C111 C112 119.6(11) . . ?
O31 C111 C116 119.0(10) . . ?
C112 C111 C116 121.4(10) . . ?
C113 C112 C111 116.6(11) . . ?
C113 C112 C188 122.8(10) . . ?
C111 C112 C188 120.6(10) . . ?
C114 C113 C112 126.0(11) . . ?
C114 C113 H11D 117.0 . . ?
C112 C113 H11D 117.0 . . ?
C113 C114 C115 115.2(10) . . ?
C113 C114 C117 124.6(11) . . ?
C115 C114 C117 120.2(11) . . ?
C116 C115 C114 123.8(12) . . ?
C116 C115 H11E 118.1 . . ?
C114 C115 H11E 118.1 . . ?
C115 C116 C111 116.9(11) . . ?
C115 C116 C187 121.3(11) . . ?
C111 C116 C187 121.8(9) . . ?
C118 C117 C120 108.6(14) . . ?
C118 C117 C119 108.6(14) . . ?
C120 C117 C119 105.5(14) . . ?
C118 C117 C114 111.6(13) . . ?
C120 C117 C114 113.0(11) . . ?
C119 C117 C114 109.3(13) . . ?
C117 C118 H11F 109.5 . . ?
C117 C118 H11G 109.5 . . ?
H11F C118 H11G 109.5 . . ?
C117 C118 H11H 109.5 . . ?
H11F C118 H11H 109.5 . . ?
H11G C118 H11H 109.5 . . ?
C117 C119 H11I 109.5 . . ?
C117 C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
C117 C119 H11K 109.5 . . ?
H11I C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C122 C121 O30 120.5(9) . . ?
C122 C121 C126 120.9(10) . . ?
O30 C121 C126 118.6(9) . . ?
C121 C122 C123 118.4(10) . . ?
C121 C122 C187 121.2(10) . . ?
C123 C122 C187 120.4(10) . . ?
C124 C123 C122 123.2(12) . . ?
C124 C123 H12D 118.4 . . ?
C122 C123 H12D 118.4 . . ?
C123 C124 C125 116.1(12) . . ?
C123 C124 C127 123.0(12) . . ?
C125 C124 C127 120.9(11) . . ?
C126 C125 C124 123.5(11) . . ?
C126 C125 H12E 118.2 . . ?
C124 C125 H12E 118.2 . . ?
C125 C126 C121 117.6(10) . . ?
C125 C126 C186 120.7(10) . . ?
C121 C126 C186 121.6(10) . . ?
C129 C127 C130 108.8(19) . . ?
C129 C127 C128 110.5(15) . . ?
C130 C127 C128 103.2(19) . . ?
C129 C127 C124 114.1(12) . . ?
C130 C127 C124 106.7(14) . . ?
C128 C127 C124 112.7(13) . . ?
C127 C128 H12F 109.5 . . ?
C127 C128 H12G 109.5 . . ?
H12F C128 H12G 109.5 . . ?
C127 C128 H12H 109.5 . . ?
H12F C128 H12H 109.5 . . ?
H12G C128 H12H 109.5 . . ?
C127 C129 H12I 109.5 . . ?
C127 C129 H12J 109.5 . . ?
H12I C129 H12J 109.5 . . ?
C127 C129 H12K 109.5 . . ?
H12I C129 H12K 109.5 . . ?
H12J C129 H12K 109.5 . . ?
C127 C130 H13B 109.5 . . ?
C127 C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C127 C130 H13D 109.5 . . ?
H13B C130 H13D 109.5 . . ?
H13C C130 H13D 109.5 . . ?
C132 C131 O29 122.9(9) . . ?
C132 C131 C136 122.6(10) . . ?
O29 C131 C136 114.5(9) . . ?
C131 C132 C133 114.6(10) . . ?
C131 C132 C186 121.6(10) . . ?
C133 C132 C186 123.8(10) . . ?
C134 C133 C132 126.8(11) . . ?
C134 C133 H13E 116.6 . . ?
C132 C133 H13E 116.6 . . ?
C133 C134 C135 116.2(11) . . ?
C133 C134 C137 120.9(11) . . ?
C135 C134 C137 122.8(11) . . ?
C134 C135 C136 122.1(10) . . ?
C134 C135 H13F 119.0 . . ?
C136 C135 H13F 119.0 . . ?
C135 C136 C131 117.5(9) . . ?
C135 C136 C185 122.3(10) . . ?
C131 C136 C185 119.9(10) . . ?
C139 C137 C140 115.5(15) . . ?
C139 C137 C134 117.9(12) . . ?
C140 C137 C134 112.3(12) . . ?
C139 C137 C138 101.2(15) . . ?
C140 C137 C138 100.6(15) . . ?
C134 C137 C138 106.5(11) . . ?
C137 C138 H13G 109.5 . . ?
C137 C138 H13H 109.5 . . ?
H13G C138 H13H 109.5 . . ?
C137 C138 H13I 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C137 C139 H13J 109.5 . . ?
C137 C139 H13K 109.5 . . ?
H13J C139 H13K 109.5 . . ?
C137 C139 H13L 109.5 . . ?
H13J C139 H13L 109.5 . . ?
H13K C139 H13L 109.5 . . ?
C137 C140 H14A 109.5 . . ?
C137 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C137 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C146 C141 O28 116.9(10) . . ?
C146 C141 C142 122.0(10) . . ?
O28 C141 C142 121.0(10) . . ?
C141 C142 C143 117.8(10) . . ?
C141 C142 C185 124.5(10) . . ?
C143 C142 C185 117.7(10) . . ?
C144 C143 C142 123.6(11) . . ?
C144 C143 H14D 118.2 . . ?
C142 C143 H14D 118.2 . . ?
C143 C144 C145 119.0(11) . . ?
C143 C144 C147 122.1(11) . . ?
C145 C144 C147 118.8(11) . . ?
C144 C145 C146 121.7(11) . . ?
C144 C145 H14E 119.1 . . ?
C146 C145 H14E 119.1 . . ?
C141 C146 C145 115.8(11) . . ?
C141 C146 C184 125.3(10) . . ?
C145 C146 C184 119.0(11) . . ?
C150 C147 C149 107.3(13) . . ?
C150 C147 C144 113.7(12) . . ?
C149 C147 C144 111.3(11) . . ?
C150 C147 C148 112.3(15) . . ?
C149 C147 C148 108.6(13) . . ?
C144 C147 C148 103.7(11) . . ?
C147 C148 H14F 109.5 . . ?
C147 C148 H14G 109.5 . . ?
H14F C148 H14G 109.5 . . ?
C147 C148 H14H 109.5 . . ?
H14F C148 H14H 109.5 . . ?
H14G C148 H14H 109.5 . . ?
C147 C149 H14I 109.5 . . ?
C147 C149 H14J 109.5 . . ?
H14I C149 H14J 109.5 . . ?
C147 C149 H14K 109.5 . . ?
H14I C149 H14K 109.5 . . ?
H14J C149 H14K 109.5 . . ?
C147 C150 H15B 109.5 . . ?
C147 C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C147 C150 H15D 109.5 . . ?
H15B C150 H15D 109.5 . . ?
H15C C150 H15D 109.5 . . ?
O27 C151 C152 120.4(9) . . ?
O27 C151 C156 117.4(9) . . ?
C152 C151 C156 122.3(9) . . ?
C153 C152 C151 118.4(10) . . ?
C153 C152 C184 121.1(9) . . ?
C151 C152 C184 120.4(9) . . ?
C152 C153 C154 122.6(10) . . ?
C152 C153 H15E 118.7 . . ?
C154 C153 H15E 118.7 . . ?
C155 C154 C153 118.2(10) . . ?
C155 C154 C157 119.4(11) . . ?
C153 C154 C157 122.4(10) . . ?
C154 C155 C156 120.3(11) . . ?
C154 C155 H15F 119.8 . . ?
C156 C155 H15F 119.8 . . ?
C151 C156 C155 118.1(11) . . ?
C151 C156 C183 121.8(10) . . ?
C155 C156 C183 120.1(10) . . ?
C158 C157 C159 107.8(18) . . ?
C158 C157 C160 110.2(16) . . ?
C159 C157 C160 108.7(19) . . ?
C158 C157 C154 111.1(13) . . ?
C159 C157 C154 105.3(17) . . ?
C160 C157 C154 113.4(11) . . ?
C157 C158 H15G 109.5 . . ?
C157 C158 H15H 109.5 . . ?
H15G C158 H15H 109.5 . . ?
C157 C158 H15I 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C157 C159 H15J 109.5 . . ?
C157 C159 H15K 109.5 . . ?
H15J C159 H15K 109.5 . . ?
C157 C159 H15L 109.5 . . ?
H15J C159 H15L 109.5 . . ?
H15K C159 H15L 109.5 . . ?
C157 C160 H16A 109.5 . . ?
C157 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C157 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
O26 C161 C162 120.3(10) . . ?
O26 C161 C166 117.4(10) . . ?
C162 C161 C166 122.3(10) . . ?
C161 C162 C163 119.1(10) . . ?
C161 C162 C183 121.5(10) . . ?
C163 C162 C183 119.3(10) . . ?
C164 C163 C162 122.1(10) . . ?
C164 C163 H16D 119.0 . . ?
C162 C163 H16D 119.0 . . ?
C163 C164 C165 115.1(11) . . ?
C163 C164 C167 122.8(10) . . ?
C165 C164 C167 122.1(11) . . ?
C166 C165 C164 126.4(11) . . ?
C166 C165 H16E 116.8 . . ?
C164 C165 H16E 116.8 . . ?
C165 C166 C161 115.0(10) . . ?
C165 C166 C182 119.7(10) . . ?
C161 C166 C182 125.3(9) . . ?
C168 C167 C164 109.1(11) . . ?
C168 C167 C169 109.9(12) . . ?
C164 C167 C169 110.9(10) . . ?
C168 C167 C170 110.0(11) . . ?
C164 C167 C170 111.5(10) . . ?
C169 C167 C170 105.4(11) . . ?
C167 C168 H16F 109.5 . . ?
C167 C168 H16G 109.5 . . ?
H16F C168 H16G 109.5 . . ?
C167 C168 H16H 109.5 . . ?
H16F C168 H16H 109.5 . . ?
H16G C168 H16H 109.5 . . ?
C167 C169 H16I 109.5 . . ?
C167 C169 H16J 109.5 . . ?
H16I C169 H16J 109.5 . . ?
C167 C169 H16K 109.5 . . ?
H16I C169 H16K 109.5 . . ?
H16J C169 H16K 109.5 . . ?
C167 C170 H17A 109.5 . . ?
C167 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C167 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
O25 C171 C172 120.7(10) . . ?
O25 C171 C176 119.7(12) . . ?
C172 C171 C176 119.6(11) . . ?
C173 C172 C171 118.8(10) . . ?
C173 C172 C182 121.9(11) . . ?
C171 C172 C182 119.2(10) . . ?
C172 C173 C174 124.4(13) . . ?
C172 C173 H17D 117.8 . . ?
C174 C173 H17D 117.8 . . ?
C173 C174 C175 114.0(11) . . ?
C173 C174 C177 116.1(15) . . ?
C175 C174 C177 129.2(14) . . ?
C176 C175 C174 126.0(13) . . ?
C176 C175 H17E 117.0 . . ?
C174 C175 H17E 117.0 . . ?
C175 C176 C171 117.2(12) . . ?
C175 C176 C181 122.4(11) . . ?
C171 C176 C181 120.3(10) . . ?
C174 C177 C178 107.2(17) . . ?
C174 C177 C179 104.9(17) . . ?
C178 C177 C179 111.4(9) . . ?
C174 C177 C180 114(2) . . ?
C178 C177 C180 109.6(9) . . ?
C179 C177 C180 109.9(9) . . ?
C177 C178 H17F 109.5 . . ?
C177 C178 H17G 109.5 . . ?
H17F C178 H17G 109.5 . . ?
C177 C178 H17H 109.5 . . ?
H17F C178 H17H 109.5 . . ?
H17G C178 H17H 109.5 . . ?
C177 C179 H17I 109.5 . . ?
C177 C179 H17J 109.5 . . ?
H17I C179 H17J 109.5 . . ?
C177 C179 H17K 109.5 . . ?
H17I C179 H17K 109.5 . . ?
H17J C179 H17K 109.5 . . ?
C177 C180 H18D 109.5 . . ?
C177 C180 H18Y 109.5 . . ?
H18D C180 H18Y 109.5 . . ?
C177 C180 H18Z 109.5 . . ?
H18D C180 H18Z 109.5 . . ?
H18Y C180 H18Z 109.5 . . ?
C176 C181 C102 119.9(12) . . ?
C176 C181 H18E 107.3 . . ?
C102 C181 H18E 107.3 . . ?
C176 C181 H18F 107.3 . . ?
C102 C181 H18F 107.3 . . ?
H18E C181 H18F 106.9 . . ?
C166 C182 C172 114.6(9) . . ?
C166 C182 H18G 108.6 . . ?
C172 C182 H18G 108.6 . . ?
C166 C182 H18H 108.6 . . ?
C172 C182 H18H 108.6 . . ?
H18G C182 H18H 107.6 . . ?
C162 C183 C156 114.1(10) . . ?
C162 C183 H18I 108.7 . . ?
C156 C183 H18I 108.7 . . ?
C162 C183 H18J 108.7 . . ?
C156 C183 H18J 108.7 . . ?
H18I C183 H18J 107.6 . . ?
C152 C184 C146 113.8(10) . . ?
C152 C184 H18K 108.8 . . ?
C146 C184 H18K 108.8 . . ?
C152 C184 H18L 108.8 . . ?
C146 C184 H18L 108.8 . . ?
H18K C184 H18L 107.7 . . ?
C142 C185 C136 111.2(9) . . ?
C142 C185 H18M 109.4 . . ?
C136 C185 H18M 109.4 . . ?
C142 C185 H18N 109.4 . . ?
C136 C185 H18N 109.4 . . ?
H18M C185 H18N 108.0 . . ?
C132 C186 C126 113.2(10) . . ?
C132 C186 H18O 108.9 . . ?
C126 C186 H18O 108.9 . . ?
C132 C186 H18P 108.9 . . ?
C126 C186 H18P 108.9 . . ?
H18O C186 H18P 107.8 . . ?
C116 C187 C122 112.4(10) . . ?
C116 C187 H18Q 109.1 . . ?
C122 C187 H18Q 109.1 . . ?
C116 C187 H18R 109.1 . . ?
C122 C187 H18R 109.1 . . ?
H18Q C187 H18R 107.9 . . ?
C106 C188 C112 114.9(9) . . ?
C106 C188 H18S 108.6 . . ?
C112 C188 H18S 108.6 . . ?
C106 C188 H18T 108.6 . . ?
C112 C188 H18T 108.6 . . ?
H18S C188 H18T 107.5 . . ?
O32 C201 C206 120.3(10) . . ?
O32 C201 C202 118.7(10) . . ?
C206 C201 C202 121.0(10) . . ?
C203 C202 C201 116.3(10) . . ?
C203 C202 C281 121.7(12) . . ?
C201 C202 C281 122.0(10) . . ?
C204 C203 C202 124.1(12) . . ?
C204 C203 H20D 118.0 . . ?
C202 C203 H20D 118.0 . . ?
C203 C204 C205 117.1(10) . . ?
C203 C204 C207 122.2(11) . . ?
C205 C204 C207 120.7(11) . . ?
C206 C205 C204 123.2(11) . . ?
C206 C205 H20E 118.4 . . ?
C204 C205 H20E 118.4 . . ?
C201 C206 C205 118.4(11) . . ?
C201 C206 C282 119.6(10) . . ?
C205 C206 C282 122.1(10) . . ?
C210 C207 C209 116.2(14) . . ?
C210 C207 C204 111.2(13) . . ?
C209 C207 C204 112.9(12) . . ?
C210 C207 C208 106.6(15) . . ?
C209 C207 C208 102.7(13) . . ?
C204 C207 C208 106.2(12) . . ?
C207 C208 H20F 109.5 . . ?
C207 C208 H20G 109.5 . . ?
H20F C208 H20G 109.5 . . ?
C207 C208 H20H 109.5 . . ?
H20F C208 H20H 109.5 . . ?
H20G C208 H20H 109.5 . . ?
C207 C209 H20I 109.5 . . ?
C207 C209 H20J 109.5 . . ?
H20I C209 H20J 109.5 . . ?
C207 C209 H20K 109.5 . . ?
H20I C209 H20K 109.5 . . ?
H20J C209 H20K 109.5 . . ?
C207 C210 H21A 109.5 . . ?
C207 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C207 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
O39 C211 C216 121.8(10) . . ?
O39 C211 C212 118.3(11) . . ?
C216 C211 C212 119.9(10) . . ?
C213 C212 C211 119.3(12) . . ?
C213 C212 C282 117.8(12) . . ?
C211 C212 C282 122.8(10) . . ?
C212 C213 C214 122.3(13) . . ?
C212 C213 H21D 118.9 . . ?
C214 C213 H21D 118.9 . . ?
C213 C214 C215 116.7(12) . . ?
C213 C214 C217 121.2(13) . . ?
C215 C214 C217 121.5(13) . . ?
C216 C215 C214 123.1(13) . . ?
C216 C215 H21E 118.4 . . ?
C214 C215 H21E 118.4 . . ?
C215 C216 C211 118.6(12) . . ?
C215 C216 C283 118.2(11) . . ?
C211 C216 C283 123.0(9) . . ?
C219 C217 C220 107.3(16) . . ?
C219 C217 C214 114.4(14) . . ?
C220 C217 C214 111.0(13) . . ?
C219 C217 C218 110.9(17) . . ?
C220 C217 C218 105.1(19) . . ?
C214 C217 C218 107.7(13) . . ?
C217 C218 H21F 109.5 . . ?
C217 C218 H21G 109.5 . . ?
H21F C218 H21G 109.5 . . ?
C217 C218 H21H 109.5 . . ?
H21F C218 H21H 109.5 . . ?
H21G C218 H21H 109.5 . . ?
C217 C219 H21I 109.5 . . ?
C217 C219 H21J 109.5 . . ?
H21I C219 H21J 109.5 . . ?
C217 C219 H21K 109.5 . . ?
H21I C219 H21K 109.5 . . ?
H21J C219 H21K 109.5 . . ?
C217 C220 H22A 109.5 . . ?
C217 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C217 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
O38 C221 C226 124.2(11) . . ?
O38 C221 C222 116.5(9) . . ?
C226 C221 C222 119.3(11) . . ?
C223 C222 C221 120.2(11) . . ?
C223 C222 C283 121.1(10) . . ?
C221 C222 C283 118.7(9) . . ?
C222 C223 C224 122.7(12) . . ?
C222 C223 H22D 118.6 . . ?
C224 C223 H22D 118.6 . . ?
C225 C224 C223 115.5(11) . . ?
C225 C224 C227 122.6(12) . . ?
C223 C224 C227 121.9(12) . . ?
C224 C225 C226 124.3(11) . . ?
C224 C225 H22E 117.8 . . ?
C226 C225 H22E 117.8 . . ?
C221 C226 C225 118.0(11) . . ?
C221 C226 C284 120.7(11) . . ?
C225 C226 C284 121.1(11) . . ?
C228 C227 C224 113.1(12) . . ?
C228 C227 C229 108.8(14) . . ?
C224 C227 C229 110.7(12) . . ?
C228 C227 C230 107.0(13) . . ?
C224 C227 C230 107.8(13) . . ?
C229 C227 C230 109.4(14) . . ?
C227 C228 H22F 109.5 . . ?
C227 C228 H22G 109.5 . . ?
H22F C228 H22G 109.5 . . ?
C227 C228 H22H 109.5 . . ?
H22F C228 H22H 109.5 . . ?
H22G C228 H22H 109.5 . . ?
C227 C229 H22I 109.5 . . ?
C227 C229 H22J 109.5 . . ?
H22I C229 H22J 109.5 . . ?
C227 C229 H22K 109.5 . . ?
H22I C229 H22K 109.5 . . ?
H22J C229 H22K 109.5 . . ?
C227 C230 H23B 109.5 . . ?
C227 C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C227 C230 H23D 109.5 . . ?
H23B C230 H23D 109.5 . . ?
H23C C230 H23D 109.5 . . ?
O37 C231 C232 118.3(10) . . ?
O37 C231 C236 119.8(9) . . ?
C232 C231 C236 121.9(10) . . ?
C231 C232 C233 117.4(13) . . ?
C231 C232 C285 123.0(10) . . ?
C233 C232 C285 119.6(12) . . ?
C234 C233 C232 123.2(12) . . ?
C234 C233 H23E 118.4 . . ?
C232 C233 H23E 118.4 . . ?
C233 C234 C235 115.0(11) . . ?
C233 C234 C237 121.2(12) . . ?
C235 C234 C237 123.7(12) . . ?
C236 C235 C234 124.4(12) . . ?
C236 C235 H23F 117.8 . . ?
C234 C235 H23F 117.8 . . ?
C235 C236 C231 118.1(10) . . ?
C235 C236 C284 121.1(11) . . ?
C231 C236 C284 120.7(10) . . ?
C238 C237 C234 115.6(12) . . ?
C238 C237 C240 108.6(15) . . ?
C234 C237 C240 107.2(13) . . ?
C238 C237 C239 111.7(15) . . ?
C234 C237 C239 108.0(12) . . ?
C240 C237 C239 105.2(14) . . ?
C237 C238 H23G 109.5 . . ?
C237 C238 H23H 109.5 . . ?
H23G C238 H23H 109.5 . . ?
C237 C238 H23I 109.5 . . ?
H23G C238 H23I 109.5 . . ?
H23H C238 H23I 109.5 . . ?
C237 C239 H23J 109.5 . . ?
C237 C239 H23K 109.5 . . ?
H23J C239 H23K 109.5 . . ?
C237 C239 H23L 109.5 . . ?
H23J C239 H23L 109.5 . . ?
H23K C239 H23L 109.5 . . ?
C237 C240 H24A 109.5 . . ?
C237 C240 H24B 109.5 . . ?
H24A C240 H24B 109.5 . . ?
C237 C240 H24C 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
O36 C241 C246 117.7(10) . . ?
O36 C241 C242 120.9(11) . . ?
C246 C241 C242 121.4(11) . . ?
C243 C242 C241 118.7(12) . . ?
C243 C242 C285 120.6(11) . . ?
C241 C242 C285 120.7(10) . . ?
C244 C243 C242 122.0(12) . . ?
C244 C243 H24D 119.0 . . ?
C242 C243 H24D 119.0 . . ?
C243 C244 C245 118.4(11) . . ?
C243 C244 C247 120.2(13) . . ?
C245 C244 C247 121.3(13) . . ?
C244 C245 C246 120.4(12) . . ?
C244 C245 H24E 119.8 . . ?
C246 C245 H24E 119.8 . . ?
C241 C246 C245 119.0(12) . . ?
C241 C246 C286 124.0(10) . . ?
C245 C246 C286 116.8(11) . . ?
C250 C247 C249 118.1(18) . . ?
C250 C247 C248 100.4(19) . . ?
C249 C247 C248 103.8(19) . . ?
C250 C247 C244 110.3(15) . . ?
C249 C247 C244 114.0(14) . . ?
C248 C247 C244 108.6(17) . . ?
C247 C248 H24F 109.5 . . ?
C247 C248 H24G 109.5 . . ?
H24F C248 H24G 109.5 . . ?
C247 C248 H24H 109.5 . . ?
H24F C248 H24H 109.5 . . ?
H24G C248 H24H 109.5 . . ?
C247 C249 H24I 109.5 . . ?
C247 C249 H24J 109.5 . . ?
H24I C249 H24J 109.5 . . ?
C247 C249 H24K 109.5 . . ?
H24I C249 H24K 109.5 . . ?
H24J C249 H24K 109.5 . . ?
C247 C250 H25B 109.5 . . ?
C247 C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
C247 C250 H25D 109.5 . . ?
H25B C250 H25D 109.5 . . ?
H25C C250 H25D 109.5 . . ?
O35 C251 C256 121.2(10) . . ?
O35 C251 C252 117.8(10) . . ?
C256 C251 C252 121.1(10) . . ?
C253 C252 C251 118.6(10) . . ?
C253 C252 C286 120.6(11) . . ?
C251 C252 C286 120.8(9) . . ?
C252 C253 C254 120.8(11) . . ?
C252 C253 H25E 119.6 . . ?
C254 C253 H25E 119.6 . . ?
C255 C254 C253 118.9(11) . . ?
C255 C254 C257 122.6(12) . . ?
C253 C254 C257 118.5(12) . . ?
C254 C255 C256 122.1(11) . . ?
C254 C255 H25F 118.9 . . ?
C256 C255 H25F 118.9 . . ?
C255 C256 C251 118.5(11) . . ?
C255 C256 C287 120.0(10) . . ?
C251 C256 C287 121.4(10) . . ?
C260 C257 C259 112.2(19) . . ?
C260 C257 C258 109.2(16) . . ?
C259 C257 C258 101.9(17) . . ?
C260 C257 C254 113.9(13) . . ?
C259 C257 C254 111.0(15) . . ?
C258 C257 C254 107.9(15) . . ?
C257 C258 H25G 109.5 . . ?
C257 C258 H25H 109.5 . . ?
H25G C258 H25H 109.5 . . ?
C257 C258 H25I 109.5 . . ?
H25G C258 H25I 109.5 . . ?
H25H C258 H25I 109.5 . . ?
C257 C259 H25J 109.5 . . ?
C257 C259 H25K 109.5 . . ?
H25J C259 H25K 109.5 . . ?
C257 C259 H25L 109.5 . . ?
H25J C259 H25L 109.5 . . ?
H25K C259 H25L 109.5 . . ?
C257 C260 H26A 109.5 . . ?
C257 C260 H26B 109.5 . . ?
H26A C260 H26B 109.5 . . ?
C257 C260 H26C 109.5 . . ?
H26A C260 H26C 109.5 . . ?
H26B C260 H26C 109.5 . . ?
O34 C261 C262 120.1(11) . . ?
O34 C261 C266 118.4(9) . . ?
C262 C261 C266 121.5(9) . . ?
C261 C262 C263 116.8(11) . . ?
C261 C262 C287 123.1(9) . . ?
C263 C262 C287 119.7(10) . . ?
C264 C263 C262 123.3(12) . . ?
C264 C263 H26D 118.4 . . ?
C262 C263 H26D 118.4 . . ?
C263 C264 C265 117.4(10) . . ?
C263 C264 C267 122.6(11) . . ?
C265 C264 C267 119.9(11) . . ?
C264 C265 C266 122.5(11) . . ?
C264 C265 H26E 118.8 . . ?
C266 C265 H26E 118.8 . . ?
C265 C266 C261 118.5(9) . . ?
C265 C266 C288 120.4(10) . . ?
C261 C266 C288 121.0(9) . . ?
C269 C267 C264 113.8(11) . . ?
C269 C267 C270 107.9(10) . . ?
C264 C267 C270 109.1(10) . . ?
C269 C267 C268 108.2(11) . . ?
C264 C267 C268 108.5(10) . . ?
C270 C267 C268 109.2(12) . . ?
C267 C268 H26F 109.5 . . ?
C267 C268 H26G 109.5 . . ?
H26F C268 H26G 109.5 . . ?
C267 C268 H26H 109.5 . . ?
H26F C268 H26H 109.5 . . ?
H26G C268 H26H 109.5 . . ?
C267 C269 H26I 109.5 . . ?
C267 C269 H26J 109.5 . . ?
H26I C269 H26J 109.5 . . ?
C267 C269 H26K 109.5 . . ?
H26I C269 H26K 109.5 . . ?
H26J C269 H26K 109.5 . . ?
C267 C270 H27A 109.5 . . ?
C267 C270 H27B 109.5 . . ?
H27A C270 H27B 109.5 . . ?
C267 C270 H27C 109.5 . . ?
H27A C270 H27C 109.5 . . ?
H27B C270 H27C 109.5 . . ?
O33 C271 C272 119.3(10) . . ?
O33 C271 C276 123.1(10) . . ?
C272 C271 C276 117.6(11) . . ?
C271 C272 C273 120.3(12) . . ?
C271 C272 C288 121.7(10) . . ?
C273 C272 C288 118.0(12) . . ?
C274 C273 C272 122.3(12) . . ?
C274 C273 H27D 118.8 . . ?
C272 C273 H27D 118.8 . . ?
C273 C274 C275 116.6(11) . . ?
C273 C274 C277 123.9(12) . . ?
C275 C274 C277 119.4(12) . . ?
C274 C275 C276 122.7(12) . . ?
C274 C275 H27E 118.7 . . ?
C276 C275 H27E 118.7 . . ?
C275 C276 C271 120.4(10) . . ?
C275 C276 C281 120.9(11) . . ?
C271 C276 C281 118.7(10) . . ?
C279 C277 C278 110.2(16) . . ?
C279 C277 C274 111.3(12) . . ?
C278 C277 C274 113.1(13) . . ?
C279 C277 C280 103.5(15) . . ?
C278 C277 C280 107.2(14) . . ?
C274 C277 C280 111.0(15) . . ?
C277 C278 H27F 109.5 . . ?
C277 C278 H27G 109.5 . . ?
H27F C278 H27G 109.5 . . ?
C277 C278 H27H 109.5 . . ?
H27F C278 H27H 109.5 . . ?
H27G C278 H27H 109.5 . . ?
C277 C279 H27I 109.5 . . ?
C277 C279 H27J 109.5 . . ?
H27I C279 H27J 109.5 . . ?
C277 C279 H27K 109.5 . . ?
H27I C279 H27K 109.5 . . ?
H27J C279 H27K 109.5 . . ?
C277 C280 H28D 109.5 . . ?
C277 C280 H28E 109.5 . . ?
H28D C280 H28E 109.5 . . ?
C277 C280 H28F 109.5 . . ?
H28D C280 H28F 109.5 . . ?
H28E C280 H28F 109.5 . . ?
C202 C281 C276 115.6(11) . . ?
C202 C281 H28G 108.4 . . ?
C276 C281 H28G 108.4 . . ?
C202 C281 H28H 108.4 . . ?
C276 C281 H28H 108.4 . . ?
H28G C281 H28H 107.5 . . ?
C206 C282 C212 114.4(9) . . ?
C206 C282 H28I 108.7 . . ?
C212 C282 H28I 108.7 . . ?
C206 C282 H28J 108.7 . . ?
C212 C282 H28J 108.7 . . ?
H28I C282 H28J 107.6 . . ?
C216 C283 C222 112.6(10) . . ?
C216 C283 H28K 109.1 . . ?
C222 C283 H28K 109.1 . . ?
C216 C283 H28L 109.1 . . ?
C222 C283 H28L 109.1 . . ?
H28K C283 H28L 107.8 . . ?
C226 C284 C236 115.9(10) . . ?
C226 C284 H28M 108.3 . . ?
C236 C284 H28M 108.3 . . ?
C226 C284 H28N 108.3 . . ?
C236 C284 H28N 108.3 . . ?
H28M C284 H28N 107.4 . . ?
C242 C285 C232 114.3(9) . . ?
C242 C285 H28O 108.7 . . ?
C232 C285 H28O 108.7 . . ?
C242 C285 H28P 108.7 . . ?
C232 C285 H28P 108.7 . . ?
H28O C285 H28P 107.6 . . ?
C252 C286 C246 115.7(11) . . ?
C252 C286 H28Q 108.4 . . ?
C246 C286 H28Q 108.4 . . ?
C252 C286 H28R 108.4 . . ?
C246 C286 H28R 108.4 . . ?
H28Q C286 H28R 107.4 . . ?
C256 C287 C262 114.1(10) . . ?
C256 C287 H28S 108.7 . . ?
C262 C287 H28S 108.7 . . ?
C256 C287 H28T 108.7 . . ?
C262 C287 H28T 108.7 . . ?
H28S C287 H28T 107.6 . . ?
C266 C288 C272 114.6(9) . . ?
C266 C288 H28U 108.6 . . ?
C272 C288 H28U 108.6 . . ?
C266 C288 H28V 108.6 . . ?
C272 C288 H28V 108.6 . . ?
H28U C288 H28V 107.6 . . ?
O11 C301 O10 125.3(11) . . ?
O11 C301 H30D 117.3 . . ?
O10 C301 H30D 117.3 . . ?
O14 C302 O15 128.5(11) . . ?
O14 C302 H30E 115.7 . . ?
O15 C302 H30E 115.7 . . ?
O18 C303 O17 129.2(11) . . ?
O18 C303 H30F 115.4 . . ?
O17 C303 H30F 115.4 . . ?
O54 C304 N1 128.5(16) . . ?
O54 C304 H30G 115.8 . . ?
N1 C304 H30G 115.8 . . ?
N1 C305 H30H 109.5 . . ?
N1 C305 H30I 109.5 . . ?
H30H C305 H30I 109.5 . . ?
N1 C305 H30J 109.5 . . ?
H30H C305 H30J 109.5 . . ?
H30I C305 H30J 109.5 . . ?
N1 C306 H30K 109.5 . . ?
N1 C306 H30L 109.5 . . ?
H30K C306 H30L 109.5 . . ?
N1 C306 H30M 109.5 . . ?
H30K C306 H30M 109.5 . . ?
H30L C306 H30M 109.5 . . ?
O20 C307 N6 139(3) . . ?
O20 C307 H307 110.4 . . ?
N6 C307 H307 110.4 . . ?
N6 C308 H30N 109.5 . . ?
N6 C308 H30O 109.5 . . ?
H30N C308 H30O 109.5 . . ?
N6 C308 H30P 109.5 . . ?
H30N C308 H30P 109.5 . . ?
H30O C308 H30P 109.5 . . ?
N6 C309 H30Q 109.5 . . ?
N6 C309 H30R 109.5 . . ?
H30Q C309 H30R 109.5 . . ?
N6 C309 H30S 109.5 . . ?
H30Q C309 H30S 109.5 . . ?
H30R C309 H30S 109.5 . . ?
O19 C310 N3 133(2) . . ?
O19 C310 H31A 113.5 . . ?
N3 C310 H31A 113.5 . . ?
N3 C311 H31B 109.5 . . ?
N3 C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
N3 C311 H31D 109.5 . . ?
H31B C311 H31D 109.5 . . ?
H31C C311 H31D 109.5 . . ?
N3 C312 H31E 109.5 . . ?
N3 C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
N3 C312 H31G 109.5 . . ?
H31E C312 H31G 109.5 . . ?
H31F C312 H31G 109.5 . . ?
O16 C313 N2 124.9(14) . . ?
O16 C313 H31H 117.6 . . ?
N2 C313 H31H 117.6 . . ?
N2 C314 H31I 109.5 . . ?
N2 C314 H31J 109.5 . . ?
H31I C314 H31J 109.5 . . ?
N2 C314 H31K 109.5 . . ?
H31I C314 H31K 109.5 . . ?
H31J C314 H31K 109.5 . . ?
N2 C315 H31L 109.5 . . ?
N2 C315 H31M 109.5 . . ?
H31L C315 H31M 109.5 . . ?
N2 C315 H31N 109.5 . . ?
H31L C315 H31N 109.5 . . ?
H31M C315 H31N 109.5 . . ?
C304 N1 C306 124.4(17) . . ?
C304 N1 C305 118.8(17) . . ?
C306 N1 C305 116.7(15) . . ?
C313 N2 C315 119.8(14) . . ?
C313 N2 C314 121.0(15) . . ?
C315 N2 C314 119.0(15) . . ?
C310 N3 C312 113(2) . . ?
C310 N3 C311 108(2) . . ?
C312 N3 C311 135(2) . . ?
C307 N6 C308 124(2) . . ?
C307 N6 C309 111.6(19) . . ?
C308 N6 C309 122(2) . . ?
C1 O1 H1 109.5 . . ?
C11 O2 H2 109.5 . . ?
C21 O3 H3 109.5 . . ?
C31 O4 Ti2 156.4(9) . . ?
C41 O5 Ti2 123.2(7) . . ?
C41 O5 Tb1 133.3(7) . . ?
Ti2 O5 Tb1 103.3(3) . . ?
C51 O6 Ti2 150.4(8) . . ?
C61 O7 Ti1 159.5(8) . . ?
C71 O8 Ti1 125.7(6) . . ?
C71 O8 Tb2 132.6(6) . . ?
Ti1 O8 Tb2 100.9(3) . . ?
Ti1 O9 Ti2 134.4(4) . . ?
C301 O10 Ti2 128.9(7) . . ?
C301 O11 Ti10 124.2(8) . . ?
C301 O11 Tb1 134.1(8) . . ?
Ti10 O11 Tb1 96.0(3) . . ?
Ti3 O12 Ti2 146.9(4) . . ?
Ti3 O12 Tb1 101.6(3) . . ?
Ti2 O12 Tb1 109.4(3) . . ?
Ti1 O13 Ti3 144.6(4) . . ?
Ti1 O13 Tb2 108.9(3) . . ?
Ti3 O13 Tb2 106.0(3) . . ?
C302 O14 Ti1 130.7(8) . . ?
C302 O15 Ti6 123.3(7) . . ?
C302 O15 Tb2 124.4(7) . . ?
Ti6 O15 Tb2 111.3(3) . . ?
C313 O16 Tb2 132.4(9) . . ?
C303 O17 Tb2 130.7(8) . . ?
C303 O18 Ti3 129.1(8) . . ?
C310 O19 Tb1 133.7(11) . . ?
C307 O20 Tb1 157.5(17) . . ?
Ti8 O21 Ti3 128.1(4) . . ?
Ti8 O21 Tb2 111.7(3) . . ?
Ti3 O21 Tb2 104.7(3) . . ?
Ti3 O22 Ti12 136.6(4) . . ?
Ti3 O22 Tb1 99.8(3) . . ?
Ti12 O22 Tb1 95.5(3) . . ?
Ti13 O23 Ti3 125.8(4) . . ?
C101 O24 Ti10 160.3(8) . . ?
C171 O25 Ti10 121.2(6) . . ?
C171 O25 Tb1 139.5(7) . . ?
Ti10 O25 Tb1 99.2(2) . . ?
C161 O26 Ti12 125.5(6) . . ?
C161 O26 Tb1 139.6(6) . . ?
Ti12 O26 Tb1 94.4(3) . . ?
C151 O27 Ti12 168.1(6) . . ?
C141 O28 Ti5 121.8(5) . . ?
C141 O28 Ti11 128.1(6) . . ?
Ti5 O28 Ti11 108.1(3) . . ?
C131 O29 Ti11 150.9(6) . . ?
C121 O30 Ti9 131.8(7) . . ?
C111 O31 Ti9 159.7(7) . . ?
C201 O32 Ti6 164.7(7) . . ?
C271 O33 Ti6 138.6(7) . . ?
C261 O34 Ti4 136.9(6) . . ?
C251 O35 Ti4 158.5(7) . . ?
C241 O36 Ti5 164.1(8) . . ?
C231 O37 Ti5 131.8(6) . . ?
C221 O38 Ti7 153.7(7) . . ?
C211 O39 Ti7 130.7(6) . . ?
C211 O39 Ti9 118.7(6) . . ?
Ti7 O39 Ti9 107.7(3) . . ?
Ti13 O40 Ti6 154.9(4) . . ?
Ti13 O40 Ti8 93.8(3) . . ?
Ti6 O40 Ti8 96.8(3) . . ?
Ti13 O40 Ti7 106.7(3) . . ?
Ti6 O40 Ti7 92.6(3) . . ?
Ti8 O40 Ti7 104.4(3) . . ?
Ti13 O41 Ti10 98.4(3) . . ?
Ti13 O41 Ti9 104.7(3) . . ?
Ti10 O41 Ti9 91.3(3) . . ?
Ti11 O42 Ti9 143.3(4) . . ?
Ti11 O42 Ti7 99.5(3) . . ?
Ti9 O42 Ti7 109.0(3) . . ?
Ti11 O42 Ti13 103.5(3) . . ?
Ti9 O42 Ti13 95.0(3) . . ?
Ti7 O42 Ti13 98.1(3) . . ?
Ti6 O43 Ti7 110.7(3) . . ?
Ti10 O44 Ti9 105.7(3) . . ?
Ti13 O45 Ti10 95.9(3) . . ?
Ti13 O45 Ti12 102.2(3) . . ?
Ti10 O45 Ti12 154.7(4) . . ?
Ti13 O45 Tb1 124.8(3) . . ?
Ti10 O45 Tb1 95.6(2) . . ?
Ti12 O45 Tb1 88.5(2) . . ?
Ti8 O46 Ti6 103.8(3) . . ?
Ti8 O46 Ti4 96.1(3) . . ?
Ti6 O46 Ti4 144.3(4) . . ?
Ti8 O46 Tb2 92.7(3) . . ?
Ti6 O46 Tb2 110.5(3) . . ?
Ti4 O46 Tb2 97.7(3) . . ?
Ti8 O47 Ti12 147.4(4) . . ?
Ti8 O47 Ti13 94.5(3) . . ?
Ti12 O47 Ti13 98.6(3) . . ?
Ti8 O47 Ti11 113.2(3) . . ?
Ti12 O47 Ti11 93.4(3) . . ?
Ti13 O47 Ti11 101.2(3) . . ?
Ti11 O48 Ti12 109.9(3) . . ?
Ti5 O49 Ti4 105.9(3) . . ?
Ti7 O50 Ti5 145.7(4) . . ?
Ti7 O50 Ti11 101.1(3) . . ?
Ti5 O50 Ti11 108.1(3) . . ?
Ti7 O50 Ti8 101.4(3) . . ?
Ti5 O50 Ti8 92.3(3) . . ?
Ti11 O50 Ti8 97.6(3) . . ?
C304 O54 Ti1 123.4(10) . . ?
Ti4 O56 Tb2 117.6(3) . . ?
Ti8 O58 Ti5 109.9(3) . . ?
Ti8 O58 Ti4 97.4(3) . . ?
Ti5 O58 Ti4 104.6(3) . . ?
O20 Tb1 O19 72.4(3) . . ?
O20 Tb1 O11 116.9(3) . . ?
O19 Tb1 O11 155.6(3) . . ?
O20 Tb1 O12 135.0(3) . . ?
O19 Tb1 O12 81.8(3) . . ?
O11 Tb1 O12 76.3(2) . . ?
O20 Tb1 O22 136.0(3) . . ?
O19 Tb1 O22 74.2(3) . . ?
O11 Tb1 O22 105.3(2) . . ?
O12 Tb1 O22 65.2(2) . . ?
O20 Tb1 O26 81.7(3) . . ?
O19 Tb1 O26 82.1(3) . . ?
O11 Tb1 O26 120.5(2) . . ?
O12 Tb1 O26 131.1(2) . . ?
O22 Tb1 O26 66.1(2) . . ?
O20 Tb1 O25 73.2(3) . . ?
O19 Tb1 O25 139.2(3) . . ?
O11 Tb1 O25 63.0(2) . . ?
O12 Tb1 O25 138.9(2) . . ?
O22 Tb1 O25 119.5(2) . . ?
O26 Tb1 O25 71.7(2) . . ?
O20 Tb1 O5 78.3(3) . . ?
O19 Tb1 O5 84.9(3) . . ?
O11 Tb1 O5 75.8(3) . . ?
O12 Tb1 O5 62.9(2) . . ?
O22 Tb1 O5 126.0(3) . . ?
O26 Tb1 O5 158.7(2) . . ?
O25 Tb1 O5 108.9(2) . . ?
O20 Tb1 O45 127.6(3) . . ?
O19 Tb1 O45 131.2(2) . . ?
O11 Tb1 O45 63.1(2) . . ?
O12 Tb1 O45 97.2(2) . . ?
O22 Tb1 O45 61.9(2) . . ?
O26 Tb1 O45 61.9(2) . . ?
O25 Tb1 O45 60.7(2) . . ?
O5 Tb1 O45 137.9(2) . . ?
O20 Tb1 Ti12 118.0(2) . . ?
O19 Tb1 Ti12 92.1(2) . . ?
O11 Tb1 Ti12 101.52(17) . . ?
O12 Tb1 Ti12 98.87(16) . . ?
O22 Tb1 Ti12 36.58(18) . . ?
O26 Tb1 Ti12 36.34(15) . . ?
O25 Tb1 Ti12 85.03(17) . . ?
O5 Tb1 Ti12 161.72(18) . . ?
O45 Tb1 Ti12 39.42(13) . . ?
O20 Tb1 Ti3 156.7(2) . . ?
O19 Tb1 Ti3 84.6(2) . . ?
O11 Tb1 Ti3 82.91(16) . . ?
O12 Tb1 Ti3 33.34(16) . . ?
O22 Tb1 Ti3 33.96(17) . . ?
O26 Tb1 Ti3 99.31(15) . . ?
O25 Tb1 Ti3 129.43(16) . . ?
O5 Tb1 Ti3 96.19(18) . . ?
O45 Tb1 Ti3 71.07(15) . . ?
Ti12 Tb1 Ti3 65.55(5) . . ?
O20 Tb1 Ti10 107.6(2) . . ?
O19 Tb1 Ti10 163.4(2) . . ?
O11 Tb1 Ti10 39.64(18) . . ?
O12 Tb1 Ti10 107.31(17) . . ?
O22 Tb1 Ti10 96.65(17) . . ?
O26 Tb1 Ti10 81.45(17) . . ?
O25 Tb1 Ti10 34.75(16) . . ?
O5 Tb1 Ti10 111.56(18) . . ?
O45 Tb1 Ti10 35.58(13) . . ?
Ti12 Tb1 Ti10 72.94(5) . . ?
Ti3 Tb1 Ti10 95.49(5) . . ?
O56 Tb2 O59 81.7(2) . . ?
O56 Tb2 O21 78.2(2) . . ?
O59 Tb2 O21 131.0(2) . . ?
O56 Tb2 O17 82.6(3) . . ?
O59 Tb2 O17 143.3(3) . . ?
O21 Tb2 O17 77.1(2) . . ?
O56 Tb2 O16 76.0(3) . . ?
O59 Tb2 O16 70.2(3) . . ?
O21 Tb2 O16 143.2(3) . . ?
O17 Tb2 O16 73.9(3) . . ?
O56 Tb2 O13 140.4(2) . . ?
O59 Tb2 O13 135.7(2) . . ?
O21 Tb2 O13 67.0(2) . . ?
O17 Tb2 O13 72.0(2) . . ?
O16 Tb2 O13 122.7(3) . . ?
O56 Tb2 O8 148.3(2) . . ?
O59 Tb2 O8 85.2(2) . . ?
O21 Tb2 O8 130.7(2) . . ?
O17 Tb2 O8 91.1(3) . . ?
O16 Tb2 O8 72.4(3) . . ?
O13 Tb2 O8 63.8(2) . . ?
O56 Tb2 O15 120.8(3) . . ?
O59 Tb2 O15 72.2(2) . . ?
O21 Tb2 O15 80.7(2) . . ?
O17 Tb2 O15 143.3(2) . . ?
O16 Tb2 O15 135.4(3) . . ?
O13 Tb2 O15 72.5(2) . . ?
O8 Tb2 O15 81.7(2) . . ?
O56 Tb2 O46 61.0(2) . . ?
O59 Tb2 O46 68.5(2) . . ?
O21 Tb2 O46 62.6(2) . . ?
O17 Tb2 O46 129.3(2) . . ?
O16 Tb2 O46 123.2(2) . . ?
O13 Tb2 O46 114.1(2) . . ?
O8 Tb2 O46 138.3(2) . . ?
O15 Tb2 O46 60.2(2) . . ?
O56 Tb2 Ti1 164.48(19) . . ?
O59 Tb2 Ti1 112.42(17) . . ?
O21 Tb2 Ti1 95.83(17) . . ?
O17 Tb2 Ti1 82.06(19) . . ?
O16 Tb2 Ti1 102.1(2) . . ?
O13 Tb2 Ti1 29.21(17) . . ?
O8 Tb2 Ti1 34.84(17) . . ?
O15 Tb2 Ti1 71.50(17) . . ?
O46 Tb2 Ti1 128.98(14) . . ?
O56 Tb2 Ti8 65.68(17) . . ?
O59 Tb2 Ti8 102.58(19) . . ?
O21 Tb2 Ti8 28.57(17) . . ?
O17 Tb2 Ti8 100.76(19) . . ?
O16 Tb2 Ti8 141.7(2) . . ?
O13 Tb2 Ti8 89.38(18) . . ?
O8 Tb2 Ti8 145.83(18) . . ?
O15 Tb2 Ti8 69.70(17) . . ?
O46 Tb2 Ti8 34.07(14) . . ?
Ti1 Tb2 Ti8 114.94(5) . . ?
O56 Tb2 Ti3 110.12(17) . . ?
O59 Tb2 Ti3 147.22(18) . . ?
O21 Tb2 Ti3 34.50(17) . . ?
O17 Tb2 Ti3 69.46(19) . . ?
O16 Tb2 Ti3 141.5(2) . . ?
O13 Tb2 Ti3 32.58(17) . . ?
O8 Tb2 Ti3 96.39(17) . . ?
O15 Tb2 Ti3 75.68(16) . . ?
O46 Tb2 Ti3 90.09(14) . . ?
Ti1 Tb2 Ti3 61.69(5) . . ?
Ti8 Tb2 Ti3 59.38(5) . . ?
O13 Ti1 O7 105.1(4) . . ?
O13 Ti1 O9 98.1(3) . . ?
O7 Ti1 O9 92.1(3) . . ?
O13 Ti1 O8 85.8(3) . . ?
O7 Ti1 O8 96.4(3) . . ?
O9 Ti1 O8 169.4(3) . . ?
O13 Ti1 O14 85.3(3) . . ?
O7 Ti1 O14 169.2(4) . . ?
O9 Ti1 O14 83.4(3) . . ?
O8 Ti1 O14 87.1(3) . . ?
O13 Ti1 O54 162.4(4) . . ?
O7 Ti1 O54 91.3(4) . . ?
O9 Ti1 O54 87.7(3) . . ?
O8 Ti1 O54 85.9(3) . . ?
O14 Ti1 O54 78.8(3) . . ?
O13 Ti1 Tb2 41.9(2) . . ?
O7 Ti1 Tb2 109.2(3) . . ?
O9 Ti1 Tb2 137.6(3) . . ?
O8 Ti1 Tb2 44.3(2) . . ?
O14 Ti1 Tb2 80.4(2) . . ?
O54 Ti1 Tb2 126.5(2) . . ?
O6 Ti2 O4 94.8(4) . . ?
O6 Ti2 O12 97.2(3) . . ?
O4 Ti2 O12 166.1(4) . . ?
O6 Ti2 O5 94.4(3) . . ?
O4 Ti2 O5 89.7(3) . . ?
O12 Ti2 O5 82.5(3) . . ?
O6 Ti2 O9 96.4(4) . . ?
O4 Ti2 O9 91.7(3) . . ?
O12 Ti2 O9 93.8(3) . . ?
O5 Ti2 O9 168.9(3) . . ?
O6 Ti2 O10 174.2(3) . . ?
O4 Ti2 O10 83.8(3) . . ?
O12 Ti2 O10 84.9(3) . . ?
O5 Ti2 O10 91.2(3) . . ?
O9 Ti2 O10 78.1(3) . . ?
O6 Ti2 Tb1 105.5(3) . . ?
O4 Ti2 Tb1 129.3(3) . . ?
O12 Ti2 Tb1 40.0(2) . . ?
O5 Ti2 Tb1 43.6(2) . . ?
O9 Ti2 Tb1 130.1(2) . . ?
O10 Ti2 Tb1 79.6(2) . . ?
O12 Ti3 O23 90.5(3) . . ?
O12 Ti3 O22 88.1(3) . . ?
O23 Ti3 O22 96.6(3) . . ?
O12 Ti3 O13 94.7(3) . . ?
O23 Ti3 O13 95.5(3) . . ?
O22 Ti3 O13 167.5(3) . . ?
O12 Ti3 O21 175.1(3) . . ?
O23 Ti3 O21 86.1(3) . . ?
O22 Ti3 O21 95.8(3) . . ?
O13 Ti3 O21 82.1(3) . . ?
O12 Ti3 O18 96.6(3) . . ?
O23 Ti3 O18 172.4(3) . . ?
O22 Ti3 O18 86.3(3) . . ?
O13 Ti3 O18 81.3(3) . . ?
O21 Ti3 O18 86.7(3) . . ?
O12 Ti3 Ti13 102.3(2) . . ?
O23 Ti3 Ti13 26.1(2) . . ?
O22 Ti3 Ti13 73.9(2) . . ?
O13 Ti3 Ti13 117.1(2) . . ?
O21 Ti3 Ti13 76.0(2) . . ?
O18 Ti3 Ti13 152.0(2) . . ?
O12 Ti3 Tb1 45.0(2) . . ?
O23 Ti3 Tb1 81.4(2) . . ?
O22 Ti3 Tb1 46.28(19) . . ?
O13 Ti3 Tb1 139.3(2) . . ?
O21 Ti3 Tb1 137.5(2) . . ?
O18 Ti3 Tb1 105.5(2) . . ?
Ti13 Ti3 Tb1 75.04(5) . . ?
O12 Ti3 Tb2 136.2(2) . . ?
O23 Ti3 Tb2 93.4(2) . . ?
O22 Ti3 Tb2 134.5(2) . . ?
O13 Ti3 Tb2 41.5(2) . . ?
O21 Ti3 Tb2 40.8(2) . . ?
O18 Ti3 Tb2 79.6(2) . . ?
Ti13 Ti3 Tb2 100.04(6) . . ?
Tb1 Ti3 Tb2 174.80(7) . . ?
O35 Ti4 O34 96.8(3) . . ?
O35 Ti4 O56 90.5(3) . . ?
O34 Ti4 O56 103.6(3) . . ?
O35 Ti4 O49 92.4(3) . . ?
O34 Ti4 O49 91.2(3) . . ?
O56 Ti4 O49 164.5(3) . . ?
O35 Ti4 O46 171.0(3) . . ?
O34 Ti4 O46 90.3(3) . . ?
O56 Ti4 O46 82.4(3) . . ?
O49 Ti4 O46 93.1(3) . . ?
O35 Ti4 O58 96.0(3) . . ?
O34 Ti4 O58 160.4(3) . . ?
O56 Ti4 O58 91.1(3) . . ?
O49 Ti4 O58 73.5(3) . . ?
O46 Ti4 O58 78.7(3) . . ?
O35 Ti4 Ti8 132.8(2) . . ?
O34 Ti4 Ti8 130.3(2) . . ?
O56 Ti4 Ti8 81.2(2) . . ?
O49 Ti4 Ti8 85.67(19) . . ?
O46 Ti4 Ti8 40.68(19) . . ?
O58 Ti4 Ti8 38.54(17) . . ?
O35 Ti4 Ti5 90.0(2) . . ?
O34 Ti4 Ti5 128.1(3) . . ?
O56 Ti4 Ti5 127.8(2) . . ?
O49 Ti4 Ti5 36.99(19) . . ?
O46 Ti4 Ti5 90.0(2) . . ?
O58 Ti4 Ti5 37.1(2) . . ?
Ti8 Ti4 Ti5 61.46(6) . . ?
O35 Ti4 Tb2 124.7(3) . . ?
O34 Ti4 Tb2 94.3(2) . . ?
O56 Ti4 Tb2 34.4(2) . . ?
O49 Ti4 Tb2 141.3(2) . . ?
O46 Ti4 Tb2 48.7(2) . . ?
O58 Ti4 Tb2 90.58(19) . . ?
Ti8 Ti4 Tb2 62.01(5) . . ?
Ti5 Ti4 Tb2 123.01(6) . . ?
O36 Ti5 O37 95.1(3) . . ?
O36 Ti5 O50 166.6(3) . . ?
O37 Ti5 O50 92.7(3) . . ?
O36 Ti5 O58 93.6(3) . . ?
O37 Ti5 O58 162.3(3) . . ?
O50 Ti5 O58 82.0(3) . . ?
O36 Ti5 O49 96.9(3) . . ?
O37 Ti5 O49 88.8(3) . . ?
O50 Ti5 O49 94.1(3) . . ?
O58 Ti5 O49 74.8(3) . . ?
O36 Ti5 O28 94.5(3) . . ?
O37 Ti5 O28 99.9(3) . . ?
O50 Ti5 O28 73.4(3) . . ?
O58 Ti5 O28 94.7(3) . . ?
O49 Ti5 O28 165.0(3) . . ?
O36 Ti5 Ti8 126.2(3) . . ?
O37 Ti5 Ti8 138.0(2) . . ?
O50 Ti5 Ti8 48.6(2) . . ?
O58 Ti5 Ti8 33.39(18) . . ?
O49 Ti5 Ti8 80.1(2) . . ?
O28 Ti5 Ti8 85.3(2) . . ?
O36 Ti5 Ti4 91.3(2) . . ?
O37 Ti5 Ti4 125.9(2) . . ?
O50 Ti5 Ti4 92.9(2) . . ?
O58 Ti5 Ti4 38.34(18) . . ?
O49 Ti5 Ti4 37.1(2) . . ?
O28 Ti5 Ti4 133.0(2) . . ?
Ti8 Ti5 Ti4 54.94(6) . . ?
O36 Ti5 Ti11 130.4(2) . . ?
O37 Ti5 Ti11 97.8(2) . . ?
O50 Ti5 Ti11 37.25(19) . . ?
O58 Ti5 Ti11 88.17(18) . . ?
O49 Ti5 Ti11 130.9(2) . . ?
O28 Ti5 Ti11 36.17(17) . . ?
Ti8 Ti5 Ti11 62.75(6) . . ?
Ti4 Ti5 Ti11 117.62(7) . . ?
O32 Ti6 O43 94.6(3) . . ?
O32 Ti6 O33 95.0(3) . . ?
O43 Ti6 O33 100.3(3) . . ?
O32 Ti6 O46 162.7(3) . . ?
O43 Ti6 O46 102.2(3) . . ?
O33 Ti6 O46 85.9(3) . . ?
O32 Ti6 O40 99.9(3) . . ?
O43 Ti6 O40 79.5(3) . . ?
O33 Ti6 O40 165.0(3) . . ?
O46 Ti6 O40 79.6(3) . . ?
O32 Ti6 O15 85.7(3) . . ?
O43 Ti6 O15 165.4(3) . . ?
O33 Ti6 O15 94.2(3) . . ?
O46 Ti6 O15 77.0(3) . . ?
O40 Ti6 O15 86.1(3) . . ?
O32 Ti6 Ti7 97.7(2) . . ?
O43 Ti6 Ti7 34.6(2) . . ?
O33 Ti6 Ti7 133.8(3) . . ?
O46 Ti6 Ti7 94.0(2) . . ?
O40 Ti6 Ti7 44.9(2) . . ?
O15 Ti6 Ti7 130.86(19) . . ?
O32 Ti6 Ti8 139.8(2) . . ?
O43 Ti6 Ti8 90.7(2) . . ?
O33 Ti6 Ti8 123.1(2) . . ?
O46 Ti6 Ti8 37.47(19) . . ?
O40 Ti6 Ti8 42.17(17) . . ?
O15 Ti6 Ti8 79.91(18) . . ?
Ti7 Ti6 Ti8 66.15(6) . . ?
O38 Ti7 O43 93.8(3) . . ?
O38 Ti7 O50 96.0(3) . . ?
O43 Ti7 O50 103.6(3) . . ?
O38 Ti7 O39 92.5(3) . . ?
O43 Ti7 O39 105.6(3) . . ?
O50 Ti7 O39 149.0(3) . . ?
O38 Ti7 O40 169.4(3) . . ?
O43 Ti7 O40 77.1(3) . . ?
O50 Ti7 O40 80.9(3) . . ?
O39 Ti7 O40 95.4(3) . . ?
O38 Ti7 O42 113.4(3) . . ?
O43 Ti7 O42 152.5(3) . . ?
O50 Ti7 O42 78.1(3) . . ?
O39 Ti7 O42 71.1(3) . . ?
O40 Ti7 O42 76.1(3) . . ?
O38 Ti7 Ti6 128.4(2) . . ?
O43 Ti7 Ti6 34.6(2) . . ?
O50 Ti7 Ti6 95.3(2) . . ?
O39 Ti7 Ti6 102.6(2) . . ?
O40 Ti7 Ti6 42.55(17) . . ?
O42 Ti7 Ti6 118.2(2) . . ?
O38 Ti7 Ti11 100.6(2) . . ?
O43 Ti7 Ti11 143.5(2) . . ?
O50 Ti7 Ti11 42.0(2) . . ?
O39 Ti7 Ti11 107.1(2) . . ?
O40 Ti7 Ti11 83.96(18) . . ?
O42 Ti7 Ti11 37.81(16) . . ?
Ti6 Ti7 Ti11 120.51(8) . . ?
O38 Ti7 Ti13 154.9(2) . . ?
O43 Ti7 Ti13 111.0(2) . . ?
O50 Ti7 Ti13 81.4(2) . . ?
O39 Ti7 Ti13 78.4(2) . . ?
O40 Ti7 Ti13 34.97(17) . . ?
O42 Ti7 Ti13 41.59(19) . . ?
Ti6 Ti7 Ti13 76.62(7) . . ?
Ti11 Ti7 Ti13 61.06(6) . . ?
O38 Ti7 Ti8 136.9(2) . . ?
O43 Ti7 Ti8 83.3(2) . . ?
O50 Ti7 Ti8 44.4(2) . . ?
O39 Ti7 Ti8 129.8(2) . . ?
O40 Ti7 Ti8 37.38(16) . . ?
O42 Ti7 Ti8 79.22(19) . . ?
Ti6 Ti7 Ti8 57.97(6) . . ?
Ti11 Ti7 Ti8 63.34(6) . . ?
Ti13 Ti7 Ti8 53.17(5) . . ?
O21 Ti8 O58 109.3(3) . . ?
O21 Ti8 O46 92.8(3) . . ?
O58 Ti8 O46 86.7(3) . . ?
O21 Ti8 O47 92.7(3) . . ?
O58 Ti8 O47 108.4(3) . . ?
O46 Ti8 O47 161.1(3) . . ?
O21 Ti8 O40 107.1(3) . . ?
O58 Ti8 O40 141.7(3) . . ?
O46 Ti8 O40 79.8(3) . . ?
O47 Ti8 O40 81.3(3) . . ?
O21 Ti8 O50 165.9(3) . . ?
O58 Ti8 O50 75.8(3) . . ?
O46 Ti8 O50 100.7(3) . . ?
O47 Ti8 O50 73.2(3) . . ?
O40 Ti8 O50 71.8(3) . . ?
O21 Ti8 Ti4 99.7(2) . . ?
O58 Ti8 Ti4 44.06(19) . . ?
O46 Ti8 Ti4 43.2(2) . . ?
O47 Ti8 Ti4 152.3(2) . . ?
O40 Ti8 Ti4 117.73(18) . . ?
O50 Ti8 Ti4 92.98(17) . . ?
O21 Ti8 Ti13 87.7(2) . . ?
O58 Ti8 Ti13 150.4(2) . . ?
O46 Ti8 Ti13 117.4(2) . . ?
O47 Ti8 Ti13 44.85(18) . . ?
O40 Ti8 Ti13 41.53(17) . . ?
O50 Ti8 Ti13 82.56(16) . . ?
Ti4 Ti8 Ti13 159.11(9) . . ?
O21 Ti8 Ti6 103.8(2) . . ?
O58 Ti8 Ti6 116.7(2) . . ?
O46 Ti8 Ti6 38.8(2) . . ?
O47 Ti8 Ti6 122.4(2) . . ?
O40 Ti8 Ti6 41.03(17) . . ?
O50 Ti8 Ti6 84.63(17) . . ?
Ti4 Ti8 Ti6 78.68(7) . . ?
Ti13 Ti8 Ti6 80.59(7) . . ?
O21 Ti8 Ti5 144.6(2) . . ?
O58 Ti8 Ti5 36.7(2) . . ?
O46 Ti8 Ti5 93.7(2) . . ?
O47 Ti8 Ti5 92.2(2) . . ?
O40 Ti8 Ti5 108.3(2) . . ?
O50 Ti8 Ti5 39.17(15) . . ?
Ti4 Ti8 Ti5 63.60(6) . . ?
Ti13 Ti8 Ti5 119.40(8) . . ?
Ti6 Ti8 Ti5 102.90(8) . . ?
O21 Ti8 Ti7 145.1(2) . . ?
O58 Ti8 Ti7 105.5(2) . . ?
O46 Ti8 Ti7 85.8(2) . . ?
O47 Ti8 Ti7 79.4(2) . . ?
O40 Ti8 Ti7 38.3(2) . . ?
O50 Ti8 Ti7 34.21(15) . . ?
Ti4 Ti8 Ti7 102.83(8) . . ?
Ti13 Ti8 Ti7 62.70(6) . . ?
Ti6 Ti8 Ti7 55.88(6) . . ?
Ti5 Ti8 Ti7 70.19(6) . . ?
O21 Ti8 Tb2 39.7(2) . . ?
O58 Ti8 Tb2 100.8(2) . . ?
O46 Ti8 Tb2 53.2(2) . . ?
O47 Ti8 Tb2 130.9(2) . . ?
O40 Ti8 Tb2 99.4(2) . . ?
O50 Ti8 Tb2 153.89(17) . . ?
Ti4 Ti8 Tb2 68.93(6) . . ?
Ti13 Ti8 Tb2 107.45(7) . . ?
Ti6 Ti8 Tb2 73.72(6) . . ?
Ti5 Ti8 Tb2 131.98(7) . . ?
Ti7 Ti8 Tb2 129.34(6) . . ?
O31 Ti9 O30 96.6(3) . . ?
O31 Ti9 O44 97.5(3) . . ?
O30 Ti9 O44 90.3(3) . . ?
O31 Ti9 O42 161.2(3) . . ?
O30 Ti9 O42 95.4(3) . . ?
O44 Ti9 O42 96.7(3) . . ?
O31 Ti9 O41 91.6(3) . . ?
O30 Ti9 O41 167.1(3) . . ?
O44 Ti9 O41 78.8(3) . . ?
O42 Ti9 O41 79.3(3) . . ?
O31 Ti9 O39 91.8(3) . . ?
O30 Ti9 O39 100.4(3) . . ?
O44 Ti9 O39 164.9(3) . . ?
O42 Ti9 O39 71.8(2) . . ?
O41 Ti9 O39 89.2(3) . . ?
O31 Ti9 Ti10 93.4(2) . . ?
O30 Ti9 Ti10 126.3(2) . . ?
O44 Ti9 Ti10 36.0(2) . . ?
O42 Ti9 Ti10 90.99(19) . . ?
O41 Ti9 Ti10 42.92(18) . . ?
O39 Ti9 Ti10 131.9(2) . . ?
O31 Ti9 Ti13 125.4(2) . . ?
O30 Ti9 Ti13 137.9(2) . . ?
O44 Ti9 Ti13 83.6(2) . . ?
O42 Ti9 Ti13 44.7(2) . . ?
O41 Ti9 Ti13 34.78(17) . . ?
O39 Ti9 Ti13 81.3(2) . . ?
Ti10 Ti9 Ti13 57.28(6) . . ?
O44 Ti10 O24 98.7(3) . . ?
O44 Ti10 O25 113.0(3) . . ?
O24 Ti10 O25 94.6(3) . . ?
O44 Ti10 O41 83.9(3) . . ?
O24 Ti10 O41 100.0(3) . . ?
O25 Ti10 O41 155.7(3) . . ?
O44 Ti10 O45 97.8(3) . . ?
O24 Ti10 O45 163.4(4) . . ?
O25 Ti10 O45 80.6(3) . . ?
O41 Ti10 O45 79.9(3) . . ?
O44 Ti10 O11 169.5(3) . . ?
O24 Ti10 O11 86.4(3) . . ?
O25 Ti10 O11 75.6(3) . . ?
O41 Ti10 O11 86.1(3) . . ?
O45 Ti10 O11 77.1(3) . . ?
O44 Ti10 Ti13 92.0(2) . . ?
O24 Ti10 Ti13 136.1(3) . . ?
O25 Ti10 Ti13 119.9(2) . . ?
O41 Ti10 Ti13 38.87(18) . . ?
O45 Ti10 Ti13 41.07(19) . . ?
O11 Ti10 Ti13 78.02(18) . . ?
O44 Ti10 Ti9 38.3(2) . . ?
O24 Ti10 Ti9 99.5(3) . . ?
O25 Ti10 Ti9 149.6(2) . . ?
O41 Ti10 Ti9 45.8(2) . . ?
O45 Ti10 Ti9 92.3(2) . . ?
O11 Ti10 Ti9 131.86(19) . . ?
Ti13 Ti10 Ti9 64.80(7) . . ?
O44 Ti10 Tb1 137.3(2) . . ?
O24 Ti10 Tb1 117.3(3) . . ?
O25 Ti10 Tb1 46.07(19) . . ?
O41 Ti10 Tb1 109.7(2) . . ?
O45 Ti10 Tb1 48.8(2) . . ?
O11 Ti10 Tb1 44.39(18) . . ?
Ti13 Ti10 Tb1 78.07(6) . . ?
Ti9 Ti10 Tb1 140.43(7) . . ?
O48 Ti11 O29 95.9(3) . . ?
O48 Ti11 O42 105.5(3) . . ?
O29 Ti11 O42 95.2(3) . . ?
O48 Ti11 O28 103.9(3) . . ?
O29 Ti11 O28 94.0(3) . . ?
O42 Ti11 O28 148.1(3) . . ?
O48 Ti11 O47 77.7(3) . . ?
O29 Ti11 O47 169.9(3) . . ?
O42 Ti11 O47 79.2(3) . . ?
O28 Ti11 O47 95.1(3) . . ?
O48 Ti11 O50 151.4(3) . . ?
O29 Ti11 O50 112.2(3) . . ?
O42 Ti11 O50 77.8(2) . . ?
O28 Ti11 O50 70.4(2) . . ?
O47 Ti11 O50 75.1(2) . . ?
O48 Ti11 Ti12 36.0(2) . . ?
O29 Ti11 Ti12 131.7(2) . . ?
O42 Ti11 Ti12 95.2(2) . . ?
O28 Ti11 Ti12 101.2(2) . . ?
O47 Ti11 Ti12 41.75(17) . . ?
O50 Ti11 Ti12 116.1(2) . . ?
O48 Ti11 Ti7 145.5(2) . . ?
O29 Ti11 Ti7 99.5(2) . . ?
O42 Ti11 Ti7 42.68(18) . . ?
O28 Ti11 Ti7 105.57(19) . . ?
O47 Ti11 Ti7 82.15(18) . . ?
O50 Ti11 Ti7 36.86(17) . . ?
Ti12 Ti11 Ti7 119.34(8) . . ?
O48 Ti11 Ti13 85.1(2) . . ?
O29 Ti11 Ti13 133.4(2) . . ?
O42 Ti11 Ti13 41.1(2) . . ?
O28 Ti11 Ti13 131.1(2) . . ?
O47 Ti11 Ti13 39.09(17) . . ?
O50 Ti11 Ti13 79.30(18) . . ?
Ti12 Ti11 Ti13 59.34(6) . . ?
Ti7 Ti11 Ti13 61.96(6) . . ?
O48 Ti11 Ti5 133.7(2) . . ?
O29 Ti11 Ti5 105.9(2) . . ?
O42 Ti11 Ti5 112.39(19) . . ?
O28 Ti11 Ti5 35.74(18) . . ?
O47 Ti11 Ti5 84.05(17) . . ?
O50 Ti11 Ti5 34.62(17) . . ?
Ti12 Ti11 Ti5 113.10(8) . . ?
Ti7 Ti11 Ti5 70.44(6) . . ?
Ti13 Ti11 Ti5 106.41(7) . . ?
O27 Ti12 O48 94.8(3) . . ?
O27 Ti12 O26 96.5(3) . . ?
O48 Ti12 O26 104.1(3) . . ?
O27 Ti12 O22 95.2(3) . . ?
O48 Ti12 O22 164.2(3) . . ?
O26 Ti12 O22 86.9(3) . . ?
O27 Ti12 O47 104.1(3) . . ?
O48 Ti12 O47 78.9(3) . . ?
O26 Ti12 O47 159.0(3) . . ?
O22 Ti12 O47 86.8(3) . . ?
O27 Ti12 O45 174.2(3) . . ?
O48 Ti12 O45 90.8(3) . . ?
O26 Ti12 O45 80.8(3) . . ?
O22 Ti12 O45 79.6(3) . . ?
O47 Ti12 O45 78.4(3) . . ?
O27 Ti12 Ti11 100.2(2) . . ?
O48 Ti12 Ti11 34.10(19) . . ?
O26 Ti12 Ti11 135.7(2) . . ?
O22 Ti12 Ti11 131.4(2) . . ?
O47 Ti12 Ti11 44.8(2) . . ?
O45 Ti12 Ti11 85.3(2) . . ?
O27 Ti12 Ti13 144.3(2) . . ?
O48 Ti12 Ti13 88.2(2) . . ?
O26 Ti12 Ti13 117.2(2) . . ?
O22 Ti12 Ti13 76.5(2) . . ?
O47 Ti12 Ti13 41.75(17) . . ?
O45 Ti12 Ti13 37.08(18) . . ?
Ti11 Ti12 Ti13 64.36(6) . . ?
O27 Ti12 Tb1 122.3(2) . . ?
O48 Ti12 Tb1 133.1(2) . . ?
O26 Ti12 Tb1 49.2(2) . . ?
O22 Ti12 Tb1 47.94(18) . . ?
O47 Ti12 Tb1 113.66(19) . . ?
O45 Ti12 Tb1 52.1(2) . . ?
Ti11 Ti12 Tb1 137.33(7) . . ?
Ti13 Ti12 Tb1 77.55(5) . . ?
O23 Ti13 O41 108.0(3) . . ?
O23 Ti13 O45 95.0(3) . . ?
O41 Ti13 O45 85.8(3) . . ?
O23 Ti13 O40 90.1(3) . . ?
O41 Ti13 O40 110.8(3) . . ?
O45 Ti13 O40 160.2(3) . . ?
O23 Ti13 O47 99.7(3) . . ?
O41 Ti13 O47 149.8(3) . . ?
O45 Ti13 O47 79.9(2) . . ?
O40 Ti13 O47 80.4(2) . . ?
O23 Ti13 O42 167.3(3) . . ?
O41 Ti13 O42 80.7(3) . . ?
O45 Ti13 O42 94.8(3) . . ?
O40 Ti13 O42 78.1(3) . . ?
O47 Ti13 O42 74.2(3) . . ?
O23 Ti13 Ti10 104.5(2) . . ?
O41 Ti13 Ti10 42.7(2) . . ?
O45 Ti13 Ti10 43.06(18) . . ?
O40 Ti13 Ti10 152.5(2) . . ?
O47 Ti13 Ti10 118.79(19) . . ?
O42 Ti13 Ti10 88.14(17) . . ?
O23 Ti13 Ti8 81.1(2) . . ?
O41 Ti13 Ti8 154.9(2) . . ?
O45 Ti13 Ti8 117.32(19) . . ?
O40 Ti13 Ti8 44.65(18) . . ?
O47 Ti13 Ti8 40.68(17) . . ?
O42 Ti13 Ti8 87.31(17) . . ?
Ti10 Ti13 Ti8 159.29(9) . . ?
O23 Ti13 Ti12 95.0(2) . . ?
O41 Ti13 Ti12 123.8(2) . . ?
O45 Ti13 Ti12 40.71(17) . . ?
O40 Ti13 Ti12 119.83(19) . . ?
O47 Ti13 Ti12 39.63(17) . . ?
O42 Ti13 Ti12 87.25(17) . . ?
Ti10 Ti13 Ti12 82.55(7) . . ?
Ti8 Ti13 Ti12 77.06(6) . . ?
O23 Ti13 Ti9 148.2(2) . . ?
O41 Ti13 Ti9 40.5(2) . . ?
O45 Ti13 Ti9 87.9(2) . . ?
O40 Ti13 Ti9 97.8(2) . . ?
O47 Ti13 Ti9 112.0(2) . . ?
O42 Ti13 Ti9 40.32(16) . . ?
Ti10 Ti13 Ti9 57.92(7) . . ?
Ti8 Ti13 Ti9 125.31(8) . . ?
Ti12 Ti13 Ti9 107.29(8) . . ?
O23 Ti13 Ti3 28.1(2) . . ?
O41 Ti13 Ti3 130.2(2) . . ?
O45 Ti13 Ti3 80.6(2) . . ?
O40 Ti13 Ti3 95.5(2) . . ?
O47 Ti13 Ti3 73.5(2) . . ?
O42 Ti13 Ti3 147.72(18) . . ?
Ti10 Ti13 Ti3 108.34(8) . . ?
Ti8 Ti13 Ti3 67.36(6) . . ?
Ti12 Ti13 Ti3 68.37(6) . . ?
Ti9 Ti13 Ti3 166.25(8) . . ?
O23 Ti13 Ti11 139.4(2) . . ?
O41 Ti13 Ti11 111.8(2) . . ?
O45 Ti13 Ti11 80.9(2) . . ?
O40 Ti13 Ti11 82.8(2) . . ?
O47 Ti13 Ti11 39.8(2) . . ?
O42 Ti13 Ti11 35.40(16) . . ?
Ti10 Ti13 Ti11 99.64(8) . . ?
Ti8 Ti13 Ti11 65.88(6) . . ?
Ti12 Ti13 Ti11 56.30(6) . . ?
Ti9 Ti13 Ti11 72.33(7) . . ?
Ti3 Ti13 Ti11 112.81(7) . . ?

_refine_diff_density_max         1.129
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.089



# start Validation Reply Form
_vrf_THETM01_cu_wyy05_0m_a_sq    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted poorly at higher resolution. 
We believe that it is the nature of such structure because of the existence 
of very large cavity and the disorder of flexible t-butyl groups. 
;
_vrf_PLAT220_cu_wyy05_0m_a_sq    
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.5 Ratio 
RESPONSE:  These alerts are generated because there is a large amount
 of disorder in the structure. In particular the disordered side-chains
 are very dynamic and may be considered as a solvent. Short
contacts between disordered fragments are to be expected.
;
_vrf_PLAT241_cu_wyy05_0m_a_sq    
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C13 Check 
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure. This
disorder is greater on attached side-chains.
;
_vrf_PLAT242_cu_wyy05_0m_a_sq    
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N6 Check 
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure. This
disorder is greater on attached side-chains.
;
_vrf_PLAT342_cu_wyy05_0m_a_sq    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02097 Ang.  
RESPONSE: These alerts are generated because there is a 
large amount of disorder in the structure.
;
_vrf_PLAT420_cu_wyy05_0m_a_sq    
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: These alerts are generated because there
 is a large amount of disorder in the structure. This
disorder is greater on attached side-chains.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_wyy74_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2232725'
loop_
_audit_author_name
_audit_author_address
'Wuping Liao'
;Changchun institute of applied chemistry, CAS
China
;
_audit_update_record             
;
2022-12-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H128 O24 Ti7'
_chemical_formula_sum            'C96 H128 O24 Ti7'
_chemical_formula_weight         2001.28

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        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.9135(11)
_cell_length_b                   13.8627(5)
_cell_length_c                   29.9394(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.2610(10)
_cell_angle_gamma                90
_cell_volume                     11697.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      52.83

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             4200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    4.354
_shelx_estimated_absorpt_T_min   0.395
_shelx_estimated_absorpt_T_max   0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34572
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.553
_diffrn_reflns_theta_max         53.037
_diffrn_reflns_theta_full        53.037
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6744
_reflns_number_gt                4267
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
Owing to disorder in the tBu groups, a number of restraints were
applied and listed as follows:
isor 0.01 c20 c18 c19
delu 0.02 c17 c18 c19 c20
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1103P)²+17.2855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6744
_refine_ls_number_parameters     573
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.2142
_refine_ls_wR_factor_gt          0.1891
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.3128(2) 0.6287(4) 0.6358(2) 0.0424(16) Uani 1 1 d . . . . .
C2 C 0.2838(2) 0.5777(4) 0.6535(2) 0.0431(16) Uani 1 1 d . . . . .
C3 C 0.2419(2) 0.5417(5) 0.6200(3) 0.0568(19) Uani 1 1 d . . . . .
H3A H 0.2226 0.5084 0.6318 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2261(2) 0.5514(5) 0.5698(3) 0.0564(19) Uani 1 1 d . . . . .
C5 C 0.2545(2) 0.6061(5) 0.5531(2) 0.0536(18) Uani 1 1 d . . . . .
H5A H 0.2446 0.6159 0.5196 0.064 Uiso 1 1 calc R U . . .
C6 C 0.2975(2) 0.6465(4) 0.5854(2) 0.0419(16) Uani 1 1 d . . . . .
C7 C 0.1780(3) 0.5110(6) 0.5339(3) 0.075(2) Uani 1 1 d . . . . .
C8 C 0.1723(3) 0.4049(6) 0.5476(3) 0.115(3) Uani 1 1 d . . . . .
H8A H 0.1974 0.3663 0.5460 0.172 Uiso 1 1 calc R U . . .
H8B H 0.1738 0.4028 0.5802 0.172 Uiso 1 1 calc R U . . .
H8C H 0.1423 0.3802 0.5250 0.172 Uiso 1 1 calc R U . . .
C9 C 0.1384(3) 0.5698(7) 0.5367(4) 0.131(4) Uani 1 1 d . . . . .
H9A H 0.1085 0.5442 0.5142 0.196 Uiso 1 1 calc R U . . .
H9B H 0.1401 0.5673 0.5694 0.196 Uiso 1 1 calc R U . . .
H9C H 0.1413 0.6355 0.5282 0.196 Uiso 1 1 calc R U . . .
C10 C 0.1732(3) 0.5105(8) 0.4803(3) 0.140(4) Uani 1 1 d . . . . .
H10A H 0.1984 0.4729 0.4782 0.210 Uiso 1 1 calc R U . . .
H10B H 0.1432 0.4828 0.4593 0.210 Uiso 1 1 calc R U . . .
H10C H 0.1750 0.5754 0.4700 0.210 Uiso 1 1 calc R U . . .
C11 C 0.3941(2) 0.6393(4) 0.5535(2) 0.0393(15) Uani 1 1 d . . . . .
C12 C 0.3461(2) 0.6652(4) 0.5339(2) 0.0412(16) Uani 1 1 d . . . . .
C13 C 0.3195(2) 0.6531(5) 0.4838(2) 0.0543(18) Uani 1 1 d . . . . .
H13A H 0.2879 0.6727 0.4703 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3385(3) 0.6129(5) 0.4533(2) 0.063(2) Uani 1 1 d . . . . .
C15 C 0.3861(3) 0.5868(5) 0.4741(2) 0.0584(19) Uani 1 1 d . . . . .
H15A H 0.3993 0.5595 0.4542 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4150(2) 0.6000(4) 0.5240(2) 0.0430(16) Uani 1 1 d . . . . .
C17 C 0.3097(3) 0.6014(8) 0.3980(3) 0.111(3) Uani 1 1 d . U . . .
C18 C 0.2594(5) 0.5640(13) 0.3896(5) 0.243(7) Uani 1 1 d . U . . .
H18A H 0.2480 0.5992 0.4102 0.364 Uiso 1 1 calc R U . . .
H18B H 0.2381 0.5732 0.3559 0.364 Uiso 1 1 calc R U . . .
H18C H 0.2611 0.4966 0.3975 0.364 Uiso 1 1 calc R U . . .
C19 C 0.2865(5) 0.6971(10) 0.3747(4) 0.208(6) Uani 1 1 d . U . . .
H19A H 0.2714 0.7254 0.3939 0.311 Uiso 1 1 calc R U . . .
H19B H 0.3103 0.7402 0.3736 0.311 Uiso 1 1 calc R U . . .
H19C H 0.2632 0.6855 0.3420 0.311 Uiso 1 1 calc R U . . .
C20 C 0.3313(5) 0.5594(12) 0.3717(4) 0.242(7) Uani 1 1 d . U . . .
H20A H 0.3455 0.4997 0.3869 0.362 Uiso 1 1 calc R U . . .
H20B H 0.3082 0.5471 0.3390 0.362 Uiso 1 1 calc R U . . .
H20C H 0.3554 0.6018 0.3705 0.362 Uiso 1 1 calc R U . . .
C21 C 0.5036(2) 0.4877(4) 0.6246(2) 0.0411(15) Uani 1 1 d . . . . .
C22 C 0.5186(2) 0.4016(5) 0.6517(2) 0.0456(16) Uani 1 1 d . . . . .
C23 C 0.5130(2) 0.3159(4) 0.6264(3) 0.0531(19) Uani 1 1 d . . . . .
H23A H 0.5234 0.2593 0.6443 0.064 Uiso 1 1 calc R U . . .
C24 C 0.4928(2) 0.3098(5) 0.5758(3) 0.0512(18) Uani 1 1 d . . . . .
C25 C 0.4774(2) 0.3958(5) 0.5503(2) 0.0507(17) Uani 1 1 d . . . . .
H25A H 0.4633 0.3941 0.5162 0.061 Uiso 1 1 calc R U . . .
C26 C 0.4824(2) 0.4852(4) 0.5740(2) 0.0417(15) Uani 1 1 d . . . . .
C27 C 0.4905(3) 0.2136(5) 0.5498(3) 0.067(2) Uani 1 1 d . . . . .
C28 C 0.4707(4) 0.1346(6) 0.5712(3) 0.126(4) Uani 1 1 d . . . . .
H28A H 0.4397 0.1526 0.5682 0.188 Uiso 1 1 calc R U . . .
H28B H 0.4688 0.0755 0.5539 0.188 Uiso 1 1 calc R U . . .
H28C H 0.4913 0.1259 0.6052 0.188 Uiso 1 1 calc R U . . .
C29 C 0.4583(3) 0.2200(6) 0.4952(3) 0.109(3) Uani 1 1 d . . . . .
H29A H 0.4266 0.2359 0.4910 0.164 Uiso 1 1 calc R U . . .
H29B H 0.4700 0.2691 0.4804 0.164 Uiso 1 1 calc R U . . .
H29C H 0.4581 0.1591 0.4799 0.164 Uiso 1 1 calc R U . . .
C30 C 0.5395(3) 0.1885(6) 0.5538(4) 0.125(4) Uani 1 1 d . . . . .
H30A H 0.5511 0.2397 0.5400 0.187 Uiso 1 1 calc R U . . .
H30B H 0.5606 0.1801 0.5876 0.187 Uiso 1 1 calc R U . . .
H30C H 0.5381 0.1297 0.5363 0.187 Uiso 1 1 calc R U . . .
C31 C 0.6222(2) 0.4808(5) 0.7488(2) 0.0447(16) Uani 1 1 d . . . . .
C32 C 0.5942(2) 0.3985(5) 0.7322(2) 0.0498(17) Uani 1 1 d . . . . .
C33 C 0.6170(2) 0.3095(4) 0.7385(2) 0.0585(19) Uani 1 1 d . . . . .
H33A H 0.5987 0.2542 0.7275 0.070 Uiso 1 1 calc R U . . .
C34 C 0.6658(3) 0.3003(5) 0.7604(3) 0.062(2) Uani 1 1 d . . . . .
C35 C 0.6918(2) 0.3841(5) 0.7760(2) 0.0586(19) Uani 1 1 d . . . . .
H35A H 0.7247 0.3796 0.7902 0.070 Uiso 1 1 calc R U . . .
C36 C 0.6715(2) 0.4740(4) 0.7717(2) 0.0459(16) Uani 1 1 d . . . . .
C37 C 0.6891(3) 0.1993(6) 0.7668(3) 0.084(3) Uani 1 1 d . . . . .
C38 C 0.7425(3) 0.2058(7) 0.7850(4) 0.147(5) Uani 1 1 d . . . . .
H38A H 0.7504 0.2440 0.7626 0.220 Uiso 1 1 calc R U . . .
H38B H 0.7555 0.2354 0.8168 0.220 Uiso 1 1 calc R U . . .
H38C H 0.7555 0.1422 0.7871 0.220 Uiso 1 1 calc R U . . .
C39 C 0.6755(4) 0.1398(7) 0.8010(5) 0.171(6) Uani 1 1 d . . . . .
H39A H 0.6416 0.1366 0.7888 0.257 Uiso 1 1 calc R U . . .
H39B H 0.6882 0.0759 0.8033 0.257 Uiso 1 1 calc R U . . .
H39C H 0.6882 0.1691 0.8329 0.257 Uiso 1 1 calc R U . . .
C40 C 0.6705(4) 0.1449(7) 0.7185(4) 0.169(6) Uani 1 1 d . . . . .
H40A H 0.6782 0.1799 0.6951 0.254 Uiso 1 1 calc R U . . .
H40B H 0.6848 0.0821 0.7235 0.254 Uiso 1 1 calc R U . . .
H40C H 0.6367 0.1383 0.7065 0.254 Uiso 1 1 calc R U . . .
C41 C 0.54023(19) 0.4036(4) 0.7078(2) 0.0482(17) Uani 1 1 d . . . . .
H41A H 0.5302 0.4624 0.7184 0.058 Uiso 1 1 calc R U . . .
H41B H 0.5275 0.3497 0.7193 0.058 Uiso 1 1 calc R U . . .
C42 C 0.4671(2) 0.5771(4) 0.5440(2) 0.0470(17) Uani 1 1 d . . . . .
H42A H 0.4845 0.6307 0.5642 0.056 Uiso 1 1 calc R U . . .
H42B H 0.4763 0.5724 0.5167 0.056 Uiso 1 1 calc R U . . .
C43 C 0.3247(2) 0.7121(4) 0.5656(2) 0.0478(17) Uani 1 1 d . . . . .
H43A H 0.3034 0.7628 0.5466 0.057 Uiso 1 1 calc R U . . .
H43B H 0.3500 0.7425 0.5931 0.057 Uiso 1 1 calc R U . . .
C44 C 0.2977(2) 0.5632(5) 0.7072(2) 0.0528(18) Uani 1 1 d . . . . .
H44A H 0.2692 0.5579 0.7130 0.063 Uiso 1 1 calc R U . . .
H44B H 0.3149 0.6197 0.7246 0.063 Uiso 1 1 calc R U . . .
C51 C 0.6523(3) 0.8393(6) 0.7745(3) 0.118(4) Uani 1 1 d . . . . .
H51A H 0.6741 0.8058 0.8028 0.177 Uiso 1 1 calc R U . . .
H51B H 0.6674 0.8526 0.7528 0.177 Uiso 1 1 calc R U . . .
H51C H 0.6430 0.8989 0.7843 0.177 Uiso 1 1 calc R U . . .
C52 C 0.6022(4) 0.9425(8) 0.6365(4) 0.148(4) Uani 1 1 d . . . . .
H52A H 0.6032 1.0117 0.6385 0.222 Uiso 1 1 calc R U . . .
H52B H 0.6340 0.9176 0.6489 0.222 Uiso 1 1 calc R U . . .
H52C H 0.5854 0.9232 0.6029 0.222 Uiso 1 1 calc R U . . .
C53 C 0.6198(4) 0.6726(8) 0.6540(5) 0.158(5) Uani 1 1 d . . . . .
H53A H 0.6122 0.6184 0.6321 0.236 Uiso 1 1 calc R U . . .
H53B H 0.6342 0.7223 0.6424 0.236 Uiso 1 1 calc R U . . .
H53C H 0.6413 0.6527 0.6862 0.236 Uiso 1 1 calc R U . . .
C54 C 0.4687(3) 0.8429(5) 0.5947(3) 0.091(3) Uani 1 1 d . . . . .
H54A H 0.4409 0.8095 0.5728 0.137 Uiso 1 1 calc R U . . .
H54B H 0.4596 0.8998 0.6070 0.137 Uiso 1 1 calc R U . . .
H54C H 0.4877 0.8610 0.5774 0.137 Uiso 1 1 calc R U . . .
O1 O 0.35543(13) 0.6646(3) 0.66781(14) 0.0474(11) Uani 1 1 d . . . . .
O2 O 0.42082(13) 0.6533(3) 0.60178(14) 0.0441(11) Uani 1 1 d . . . . .
O3 O 0.50984(13) 0.5727(3) 0.64924(14) 0.0460(11) Uani 1 1 d . . . . .
O4 O 0.60061(13) 0.5691(3) 0.74387(14) 0.0453(11) Uani 1 1 d . . . . .
O5 O 0.49553(13) 0.7815(3) 0.63442(13) 0.0471(11) Uani 1 1 d . . . . .
O6 O 0.44598(12) 0.5848(3) 0.69527(13) 0.0441(11) Uani 1 1 d . . . . .
O7 O 0.57930(16) 0.9067(3) 0.66397(16) 0.0685(14) Uani 1 1 d . . . . .
O8 O 0.52720(13) 0.8929(3) 0.72113(13) 0.0472(11) Uani 1 1 d . . . . .
O9 O 0.55559(12) 0.7634(3) 0.80662(12) 0.0413(10) Uani 1 1 d . . . . .
O10 O 0.61093(13) 0.7803(3) 0.74951(14) 0.0504(11) Uani 1 1 d . . . . .
O11 O 0.53043(11) 0.7078(3) 0.71823(12) 0.0343(10) Uani 1 1 d . . . . .
O12 O 0.58089(18) 0.7059(3) 0.65570(18) 0.0756(14) Uani 1 1 d . . . . .
Ti1 Ti 0.58761(4) 0.66586(7) 0.77885(4) 0.0395(4) Uani 1 1 d . . . . .
Ti2 Ti 0.55599(4) 0.81615(9) 0.68938(5) 0.0591(4) Uani 1 1 d . . . . .
Ti3 Ti 0.47071(4) 0.66468(7) 0.66093(4) 0.0392(4) Uani 1 1 d . . . . .
Ti4 Ti 0.5000 0.80621(10) 0.7500 0.0436(5) Uani 1 2 d S T P . .


_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
C1 O1 1.365(7) . ?
C1 C6 1.404(8) . ?
C1 C2 1.407(8) . ?
C2 C3 1.365(8) . ?
C2 C44 1.496(8) . ?
C3 C4 1.384(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.398(8) . ?
C4 C7 1.538(9) . ?
C5 C6 1.398(8) . ?
C5 H5A 0.9300 . ?
C6 C43 1.516(8) . ?
C7 C9 1.502(11) . ?
C7 C10 1.551(11) . ?
C7 C8 1.555(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O2 1.351(6) . ?
C11 C12 1.400(8) . ?
C11 C16 1.402(8) . ?
C12 C13 1.393(8) . ?
C12 C43 1.509(8) . ?
C13 C14 1.389(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.389(9) . ?
C14 C17 1.535(10) . ?
C15 C16 1.401(8) . ?
C15 H15A 0.9300 . ?
C16 C42 1.506(8) . ?
C17 C20 1.355(12) . ?
C17 C19 1.533(14) . ?
C17 C18 1.559(16) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O3 1.361(7) . ?
C21 C26 1.381(8) . ?
C21 C22 1.411(8) . ?
C22 C23 1.382(8) . ?
C22 C41 1.532(8) . ?
C23 C24 1.382(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.390(8) . ?
C24 C27 1.531(9) . ?
C25 C26 1.404(8) . ?
C25 H25A 0.9300 . ?
C26 C42 1.519(8) . ?
C27 C30 1.513(10) . ?
C27 C28 1.518(10) . ?
C27 C29 1.528(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O4 1.374(7) . ?
C31 C32 1.395(8) . ?
C31 C36 1.395(8) . ?
C32 C33 1.396(8) . ?
C32 C41 1.523(8) . ?
C33 C34 1.382(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.380(9) . ?
C34 C37 1.550(9) . ?
C35 C36 1.378(8) . ?
C35 H35A 0.9300 . ?
C36 C44 1.528(8) 2_656 ?
C37 C39 1.504(12) . ?
C37 C38 1.514(11) . ?
C37 C40 1.518(12) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C36 1.528(8) 2_656 ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C51 O10 1.442(8) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 O7 1.380(9) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 O12 1.307(9) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 O5 1.420(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
O1 Ti1 1.828(4) 2_656 ?
O2 Ti3 1.815(4) . ?
O3 Ti3 1.887(4) . ?
O4 Ti1 1.844(4) . ?
O5 Ti2 1.976(4) . ?
O5 Ti3 2.084(4) . ?
O6 Ti3 1.874(4) . ?
O6 Ti1 1.898(4) 2_656 ?
O7 Ti2 1.768(4) . ?
O8 Ti4 1.869(4) . ?
O8 Ti2 1.877(4) . ?
O9 Ti4 1.946(3) . ?
O9 Ti3 2.032(4) 2_656 ?
O9 Ti1 2.044(4) . ?
O10 Ti2 1.965(4) . ?
O10 Ti1 2.080(4) . ?
O11 Ti3 2.027(3) . ?
O11 Ti1 2.030(3) . ?
O11 Ti2 2.046(4) . ?
O11 Ti4 2.094(4) . ?
O12 Ti2 2.141(5) . ?
Ti1 O1 1.828(4) 2_656 ?
Ti1 O6 1.898(4) 2_656 ?
Ti1 Ti3 3.0287(15) 2_656 ?
Ti1 Ti4 3.1534(13) . ?
Ti1 Ti2 3.2122(15) . ?
Ti2 Ti4 2.9815(13) . ?
Ti2 Ti3 3.1997(15) . ?
Ti3 O9 2.032(4) 2_656 ?
Ti3 Ti1 3.0287(15) 2_656 ?
Ti3 Ti4 3.1299(14) . ?
Ti4 O8 1.869(4) 2_656 ?
Ti4 O9 1.945(3) 2_656 ?
Ti4 O11 2.094(4) 2_656 ?
Ti4 Ti2 2.9814(13) 2_656 ?
Ti4 Ti3 3.1300(14) 2_656 ?
Ti4 Ti1 3.1534(13) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 119.6(5) . . ?
O1 C1 C2 119.9(6) . . ?
C6 C1 C2 120.4(6) . . ?
C3 C2 C1 117.8(6) . . ?
C3 C2 C44 120.5(6) . . ?
C1 C2 C44 121.7(5) . . ?
C2 C3 C4 124.6(6) . . ?
C2 C3 H3A 117.7 . . ?
C4 C3 H3A 117.7 . . ?
C3 C4 C5 116.5(6) . . ?
C3 C4 C7 122.1(6) . . ?
C5 C4 C7 121.2(6) . . ?
C4 C5 C6 121.9(6) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 118.5(6) . . ?
C5 C6 C43 119.5(6) . . ?
C1 C6 C43 121.9(5) . . ?
C9 C7 C4 109.9(7) . . ?
C9 C7 C10 109.1(7) . . ?
C4 C7 C10 112.2(6) . . ?
C9 C7 C8 108.5(7) . . ?
C4 C7 C8 110.0(6) . . ?
C10 C7 C8 107.2(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C12 119.3(5) . . ?
O2 C11 C16 119.6(5) . . ?
C12 C11 C16 121.1(6) . . ?
C13 C12 C11 118.5(6) . . ?
C13 C12 C43 120.7(6) . . ?
C11 C12 C43 120.7(5) . . ?
C14 C13 C12 122.2(6) . . ?
C14 C13 H13A 118.9 . . ?
C12 C13 H13A 118.9 . . ?
C13 C14 C15 117.8(6) . . ?
C13 C14 C17 122.4(7) . . ?
C15 C14 C17 119.6(7) . . ?
C14 C15 C16 122.4(6) . . ?
C14 C15 H15A 118.8 . . ?
C16 C15 H15A 118.8 . . ?
C15 C16 C11 117.8(6) . . ?
C15 C16 C42 120.3(6) . . ?
C11 C16 C42 121.7(5) . . ?
C20 C17 C19 110.9(11) . . ?
C20 C17 C14 117.8(8) . . ?
C19 C17 C14 110.9(8) . . ?
C20 C17 C18 117.5(11) . . ?
C19 C17 C18 88.0(9) . . ?
C14 C17 C18 107.9(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C26 121.0(5) . . ?
O3 C21 C22 118.6(5) . . ?
C26 C21 C22 120.3(6) . . ?
C23 C22 C21 118.3(6) . . ?
C23 C22 C41 121.1(6) . . ?
C21 C22 C41 120.6(5) . . ?
C24 C23 C22 123.5(6) . . ?
C24 C23 H23A 118.3 . . ?
C22 C23 H23A 118.3 . . ?
C23 C24 C25 116.6(6) . . ?
C23 C24 C27 121.0(6) . . ?
C25 C24 C27 122.2(6) . . ?
C24 C25 C26 122.5(6) . . ?
C24 C25 H25A 118.8 . . ?
C26 C25 H25A 118.8 . . ?
C21 C26 C25 118.8(6) . . ?
C21 C26 C42 121.3(5) . . ?
C25 C26 C42 119.9(6) . . ?
C30 C27 C28 111.4(8) . . ?
C30 C27 C29 106.7(7) . . ?
C28 C27 C29 107.3(6) . . ?
C30 C27 C24 109.0(6) . . ?
C28 C27 C24 110.9(6) . . ?
C29 C27 C24 111.6(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C32 119.2(5) . . ?
O4 C31 C36 119.8(5) . . ?
C32 C31 C36 120.9(6) . . ?
C31 C32 C33 118.0(6) . . ?
C31 C32 C41 122.1(5) . . ?
C33 C32 C41 120.0(6) . . ?
C34 C33 C32 122.6(6) . . ?
C34 C33 H33A 118.7 . . ?
C32 C33 H33A 118.7 . . ?
C35 C34 C33 116.9(6) . . ?
C35 C34 C37 122.9(6) . . ?
C33 C34 C37 120.2(7) . . ?
C36 C35 C34 123.5(6) . . ?
C36 C35 H35A 118.3 . . ?
C34 C35 H35A 118.3 . . ?
C35 C36 C31 118.0(6) . . ?
C35 C36 C44 120.8(6) . 2_656 ?
C31 C36 C44 121.1(6) . 2_656 ?
C39 C37 C38 110.9(8) . . ?
C39 C37 C40 105.9(9) . . ?
C38 C37 C40 107.7(8) . . ?
C39 C37 C34 109.5(7) . . ?
C38 C37 C34 111.8(7) . . ?
C40 C37 C34 110.8(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C32 C41 C22 115.1(5) . . ?
C32 C41 H41A 108.5 . . ?
C22 C41 H41A 108.5 . . ?
C32 C41 H41B 108.5 . . ?
C22 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C16 C42 C26 115.7(5) . . ?
C16 C42 H42A 108.4 . . ?
C26 C42 H42A 108.4 . . ?
C16 C42 H42B 108.4 . . ?
C26 C42 H42B 108.4 . . ?
H42A C42 H42B 107.4 . . ?
C12 C43 C6 116.5(5) . . ?
C12 C43 H43A 108.2 . . ?
C6 C43 H43A 108.2 . . ?
C12 C43 H43B 108.2 . . ?
C6 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C2 C44 C36 114.2(5) . 2_656 ?
C2 C44 H44A 108.7 . . ?
C36 C44 H44A 108.7 2_656 . ?
C2 C44 H44B 108.7 . . ?
C36 C44 H44B 108.7 2_656 . ?
H44A C44 H44B 107.6 . . ?
O10 C51 H51A 109.5 . . ?
O10 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O10 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O7 C52 H52A 109.5 . . ?
O7 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O7 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O12 C53 H53A 109.5 . . ?
O12 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O12 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O5 C54 H54A 109.5 . . ?
O5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 O1 Ti1 157.3(4) . 2_656 ?
C11 O2 Ti3 163.0(4) . . ?
C21 O3 Ti3 136.6(3) . . ?
C31 O4 Ti1 142.8(4) . . ?
C54 O5 Ti2 125.4(4) . . ?
C54 O5 Ti3 127.3(4) . . ?
Ti2 O5 Ti3 104.00(17) . . ?
Ti3 O6 Ti1 106.82(18) . 2_656 ?
C52 O7 Ti2 155.8(6) . . ?
Ti4 O8 Ti2 105.50(18) . . ?
Ti4 O9 Ti3 103.79(16) . 2_656 ?
Ti4 O9 Ti1 104.43(16) . . ?
Ti3 O9 Ti1 96.01(16) 2_656 . ?
C51 O10 Ti2 125.4(4) . . ?
C51 O10 Ti1 127.0(4) . . ?
Ti2 O10 Ti1 105.11(17) . . ?
Ti3 O11 Ti1 145.89(19) . . ?
Ti3 O11 Ti2 103.58(15) . . ?
Ti1 O11 Ti2 104.03(15) . . ?
Ti3 O11 Ti4 98.84(14) . . ?
Ti1 O11 Ti4 99.75(14) . . ?
Ti2 O11 Ti4 92.14(15) . . ?
C53 O12 Ti2 141.6(7) . . ?
O1 Ti1 O4 97.61(17) 2_656 . ?
O1 Ti1 O6 97.45(17) 2_656 2_656 ?
O4 Ti1 O6 94.87(17) . 2_656 ?
O1 Ti1 O11 163.02(17) 2_656 . ?
O4 Ti1 O11 90.79(16) . . ?
O6 Ti1 O11 96.51(15) 2_656 . ?
O1 Ti1 O9 96.01(16) 2_656 . ?
O4 Ti1 O9 165.26(16) . . ?
O6 Ti1 O9 77.75(16) 2_656 . ?
O11 Ti1 O9 77.57(14) . . ?
O1 Ti1 O10 89.99(17) 2_656 . ?
O4 Ti1 O10 96.92(17) . . ?
O6 Ti1 O10 165.11(16) 2_656 . ?
O11 Ti1 O10 74.31(15) . . ?
O9 Ti1 O10 88.69(15) . . ?
O1 Ti1 Ti3 94.31(13) 2_656 2_656 ?
O4 Ti1 Ti3 130.99(13) . 2_656 ?
O6 Ti1 Ti3 36.33(11) 2_656 2_656 ?
O11 Ti1 Ti3 91.21(10) . 2_656 ?
O9 Ti1 Ti3 41.85(10) . 2_656 ?
O10 Ti1 Ti3 130.53(12) . 2_656 ?
O1 Ti1 Ti4 131.00(13) 2_656 . ?
O4 Ti1 Ti4 131.00(12) . . ?
O6 Ti1 Ti4 85.68(11) 2_656 . ?
O11 Ti1 Ti4 40.88(10) . . ?
O9 Ti1 Ti4 36.69(10) . . ?
O10 Ti1 Ti4 79.72(11) . . ?
Ti3 Ti1 Ti4 60.80(3) 2_656 . ?
O1 Ti1 Ti2 126.07(13) 2_656 . ?
O4 Ti1 Ti2 93.48(12) . . ?
O6 Ti1 Ti2 133.97(12) 2_656 . ?
O11 Ti1 Ti2 38.16(10) . . ?
O9 Ti1 Ti2 82.98(11) . . ?
O10 Ti1 Ti2 36.19(11) . . ?
Ti3 Ti1 Ti2 116.63(4) 2_656 . ?
Ti4 Ti1 Ti2 55.85(3) . . ?
O7 Ti2 O8 100.2(2) . . ?
O7 Ti2 O10 102.84(19) . . ?
O8 Ti2 O10 95.20(17) . . ?
O7 Ti2 O5 103.14(19) . . ?
O8 Ti2 O5 94.37(17) . . ?
O10 Ti2 O5 150.17(17) . . ?
O7 Ti2 O11 178.0(2) . . ?
O8 Ti2 O11 81.73(15) . . ?
O10 Ti2 O11 76.46(15) . . ?
O5 Ti2 O11 77.07(15) . . ?
O7 Ti2 O12 90.9(2) . . ?
O8 Ti2 O12 168.60(18) . . ?
O10 Ti2 O12 84.73(18) . . ?
O5 Ti2 O12 80.48(18) . . ?
O11 Ti2 O12 87.18(17) . . ?
O7 Ti2 Ti4 137.40(16) . . ?
O8 Ti2 Ti4 37.17(12) . . ?
O10 Ti2 Ti4 85.99(12) . . ?
O5 Ti2 Ti4 84.76(12) . . ?
O11 Ti2 Ti4 44.57(10) . . ?
O12 Ti2 Ti4 131.66(14) . . ?
O7 Ti2 Ti3 142.03(16) . . ?
O8 Ti2 Ti3 89.79(12) . . ?
O10 Ti2 Ti3 112.67(12) . . ?
O5 Ti2 Ti3 39.20(11) . . ?
O11 Ti2 Ti3 38.00(9) . . ?
O12 Ti2 Ti3 79.77(14) . . ?
Ti4 Ti2 Ti3 60.72(4) . . ?
O7 Ti2 Ti1 141.38(16) . . ?
O8 Ti2 Ti1 89.45(12) . . ?
O10 Ti2 Ti1 38.70(11) . . ?
O5 Ti2 Ti1 113.37(12) . . ?
O11 Ti2 Ti1 37.81(9) . . ?
O12 Ti2 Ti1 83.37(13) . . ?
Ti4 Ti2 Ti1 61.08(3) . . ?
Ti3 Ti2 Ti1 74.43(4) . . ?
O2 Ti3 O6 96.25(17) . . ?
O2 Ti3 O3 96.46(17) . . ?
O6 Ti3 O3 98.02(17) . . ?
O2 Ti3 O11 164.78(17) . . ?
O6 Ti3 O11 98.34(15) . . ?
O3 Ti3 O11 85.77(15) . . ?
O2 Ti3 O9 100.29(16) . 2_656 ?
O6 Ti3 O9 78.58(16) . 2_656 ?
O3 Ti3 O9 163.17(16) . 2_656 ?
O11 Ti3 O9 78.50(14) . 2_656 ?
O2 Ti3 O5 89.69(16) . . ?
O6 Ti3 O5 164.79(17) . . ?
O3 Ti3 O5 95.20(17) . . ?
O11 Ti3 O5 75.11(14) . . ?
O9 Ti3 O5 86.59(15) 2_656 . ?
O2 Ti3 Ti1 96.10(12) . 2_656 ?
O6 Ti3 Ti1 36.86(12) . 2_656 ?
O3 Ti3 Ti1 134.25(13) . 2_656 ?
O11 Ti3 Ti1 93.01(10) . 2_656 ?
O9 Ti3 Ti1 42.15(11) 2_656 2_656 ?
O5 Ti3 Ti1 128.67(11) . 2_656 ?
O2 Ti3 Ti4 135.91(12) . . ?
O6 Ti3 Ti4 86.75(12) . . ?
O3 Ti3 Ti4 126.78(12) . . ?
O11 Ti3 Ti4 41.38(10) . . ?
O9 Ti3 Ti4 37.13(10) 2_656 . ?
O5 Ti3 Ti4 79.30(11) . . ?
Ti1 Ti3 Ti4 61.57(3) 2_656 . ?
O2 Ti3 Ti2 126.43(13) . . ?
O6 Ti3 Ti2 135.94(12) . . ?
O3 Ti3 Ti2 88.41(12) . . ?
O11 Ti3 Ti2 38.42(10) . . ?
O9 Ti3 Ti2 83.01(11) 2_656 . ?
O5 Ti3 Ti2 36.81(10) . . ?
Ti1 Ti3 Ti2 117.70(4) 2_656 . ?
Ti4 Ti3 Ti2 56.19(3) . . ?
O8 Ti4 O8 100.0(2) . 2_656 ?
O8 Ti4 O9 101.37(15) . 2_656 ?
O8 Ti4 O9 101.23(15) 2_656 2_656 ?
O8 Ti4 O9 101.23(15) . . ?
O8 Ti4 O9 101.37(15) 2_656 . ?
O9 Ti4 O9 144.5(2) 2_656 . ?
O8 Ti4 O11 80.62(15) . . ?
O8 Ti4 O11 179.31(16) 2_656 . ?
O9 Ti4 O11 78.84(14) 2_656 . ?
O9 Ti4 O11 78.25(14) . . ?
O8 Ti4 O11 179.31(16) . 2_656 ?
O8 Ti4 O11 80.62(15) 2_656 2_656 ?
O9 Ti4 O11 78.25(14) 2_656 2_656 ?
O9 Ti4 O11 78.84(14) . 2_656 ?
O11 Ti4 O11 98.7(2) . 2_656 ?
O8 Ti4 Ti2 137.37(13) . 2_656 ?
O8 Ti4 Ti2 37.34(12) 2_656 2_656 ?
O9 Ti4 Ti2 91.07(10) 2_656 2_656 ?
O9 Ti4 Ti2 90.55(10) . 2_656 ?
O11 Ti4 Ti2 142.01(11) . 2_656 ?
O11 Ti4 Ti2 43.29(10) 2_656 2_656 ?
O8 Ti4 Ti2 37.34(12) . . ?
O8 Ti4 Ti2 137.37(13) 2_656 . ?
O9 Ti4 Ti2 90.54(10) 2_656 . ?
O9 Ti4 Ti2 91.07(10) . . ?
O11 Ti4 Ti2 43.29(10) . . ?
O11 Ti4 Ti2 142.01(11) 2_656 . ?
Ti2 Ti4 Ti2 174.70(7) 2_656 . ?
O8 Ti4 Ti3 92.09(12) . . ?
O8 Ti4 Ti3 140.28(11) 2_656 . ?
O9 Ti4 Ti3 39.08(11) 2_656 . ?
O9 Ti4 Ti3 113.20(12) . . ?
O11 Ti4 Ti3 39.78(9) . . ?
O11 Ti4 Ti3 87.26(10) 2_656 . ?
Ti2 Ti4 Ti3 120.70(4) 2_656 . ?
Ti2 Ti4 Ti3 63.09(3) . . ?
O8 Ti4 Ti3 140.28(11) . 2_656 ?
O8 Ti4 Ti3 92.09(12) 2_656 2_656 ?
O9 Ti4 Ti3 113.21(12) 2_656 2_656 ?
O9 Ti4 Ti3 39.08(11) . 2_656 ?
O11 Ti4 Ti3 87.25(10) . 2_656 ?
O11 Ti4 Ti3 39.78(9) 2_656 2_656 ?
Ti2 Ti4 Ti3 63.09(3) 2_656 2_656 ?
Ti2 Ti4 Ti3 120.70(4) . 2_656 ?
Ti3 Ti4 Ti3 102.37(6) . 2_656 ?
O8 Ti4 Ti1 140.24(11) . 2_656 ?
O8 Ti4 Ti1 91.39(11) 2_656 2_656 ?
O9 Ti4 Ti1 38.88(11) 2_656 2_656 ?
O9 Ti4 Ti1 113.72(12) . 2_656 ?
O11 Ti4 Ti1 88.25(10) . 2_656 ?
O11 Ti4 Ti1 39.38(9) 2_656 2_656 ?
Ti2 Ti4 Ti1 63.08(3) 2_656 2_656 ?
Ti2 Ti4 Ti1 120.65(4) . 2_656 ?
Ti3 Ti4 Ti1 57.63(3) . 2_656 ?
Ti3 Ti4 Ti1 76.22(4) 2_656 2_656 ?
O8 Ti4 Ti1 91.39(11) . . ?
O8 Ti4 Ti1 140.24(11) 2_656 . ?
O9 Ti4 Ti1 113.72(12) 2_656 . ?
O9 Ti4 Ti1 38.88(11) . . ?
O11 Ti4 Ti1 39.37(9) . . ?
O11 Ti4 Ti1 88.25(10) 2_656 . ?
Ti2 Ti4 Ti1 120.65(4) 2_656 . ?
Ti2 Ti4 Ti1 63.08(3) . . ?
Ti3 Ti4 Ti1 76.22(4) . . ?
Ti3 Ti4 Ti1 57.63(3) 2_656 . ?
Ti1 Ti4 Ti1 103.81(6) 2_656 . ?

_refine_diff_density_max         0.691
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.074







# start Validation Reply Form

_vrf_THETM01_wyy74_0m_sq         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5182
RESPONSE: The crystal diffracted poorly at higher resolution. 
We believe that it is the nature of such structure because of the existence 
of very large cavity and the disorder of flexible t-butyl groups. 
;


_vrf_PLAT220_wyy74_0m_sq         
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.1 Ratio 
RESPONSE: These alerts are generated because there is a large amount
 of disorder in the structure. In particular the disordered side-chains
 are very dynamic and may be considered as a solvent. Short
contacts between disordered fragments are to be expected.
;


_vrf_PLAT242_wyy74_0m_sq         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C37 Check 
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure. This
disorder is greater on attached side-chains.
;


# end Validation Reply Form
####################################################################### 
# 
# 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_wyy82a_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2232726'
loop_
_audit_author_name
_audit_author_address
'Wuping Liao'
;Changchun institute of applied chemistry, CAS
China
;
_audit_update_record             
;
2022-12-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C185 H235 O42 Ti13'
_chemical_formula_sum            'C185 H235 O42 Ti13'
_chemical_formula_weight         3753.42

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        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   59.7690(16)
_cell_length_b                   25.6869(6)
_cell_length_c                   37.7482(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.768(2)
_cell_angle_gamma                90
_cell_volume                     53438(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9084
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      47.46

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.933
_exptl_crystal_F_000             15736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    3.537
_shelx_estimated_absorpt_T_min   0.565
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            148796
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_av_R_equivalents  0.1486
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         47.558
_diffrn_reflns_theta_full        47.558
_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             24515
_reflns_number_gt                15025
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
Owing to disorder in the tBu groups, a number of restraints were
applied and listed as follows:
ISOR 0.01 c19 c63 c68 c77 c152 c181 c187 c131 c74 c134 c169 c59
isor 0.01 c18 c19 c20 c29 c30 c70 c78 c79 c80 c119 c136 c137 c139
isor 0.01 c138 c140 c148 c168 c170 c188 c28 c48 c50 c58 c100 c118
delu 0.02 0.01 c27 c28 c29 c30
delu 0.02 0.01 c47 c48 c50
delu 0.02 0.01 c57 c59
delu 0.01 c67 c68 c70
delu 0.02 0.01 c74 c77 c78 c79 c80
delu 0.02 c97 c100
delu 0.02 0.01 c117 c120
delu 0.02 c137 c139 c140
delu 0.02 c157 c159
delu 0.02 0.01 c167 c168 c169 c170
delu 0.01 o17 c187
delu 0.02 0.01 o25 c189
delu 0.01 o26 c188
delu 0.01 o40 c182
delu 0.02 c17 c18 c19 c20
eadp c1 > c6
eadp c11 > c16
eadp c71 > c76
DFIX 1.43 0.01  o26 c188 o17 c187
DANG 2.55 0.01 c18 c19 c18 c20 c19 c20
DFIX 1.54 0.01 c17 c18 c17 c19 c17 c20
dfix 1.54 0.01 c27 c28 c27 c29 c27 c30
dang 2.55 0.01 c28 c29 c28 c30 c29 c30
DANG 2.55 0.01 c78 c79 c78 c80 c79 c80
DFIX 1.54 0.01 c77 c78 c77 c79 c77 c80
DANG 2.55 0.01 c68 c69 c68 c70 c69 c70
DFIX 1.54 0.01 c67 c68 c67 c69 c67 c70
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1353P)²+452.3015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24515
_refine_ls_number_parameters     2071
_refine_ls_number_restraints     287
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_ref         0.2885
_refine_ls_wR_factor_gt          0.2570
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4799(2) 0.3478(6) 0.4970(4) 0.0741(18) Uani 1 1 d . . . . .
C2 C 0.4795(2) 0.2962(6) 0.4879(4) 0.0741(18) Uani 1 1 d . . . . .
C3 C 0.4964(2) 0.2625(6) 0.5115(4) 0.0741(18) Uani 1 1 d . . . . .
H3A H 0.4949 0.2265 0.5050 0.089 Uiso 1 1 calc R U . . .
C4 C 0.5158(2) 0.2785(6) 0.5448(4) 0.0741(18) Uani 1 1 d . . . . .
C5 C 0.5153(2) 0.3328(6) 0.5536(4) 0.0741(18) Uani 1 1 d . . . . .
H5A H 0.5274 0.3449 0.5769 0.089 Uiso 1 1 calc R U . . .
C6 C 0.4988(2) 0.3691(6) 0.5312(4) 0.0741(18) Uani 1 1 d . . . . .
C7 C 0.5355(3) 0.2426(8) 0.5717(5) 0.115(6) Uani 1 1 d . . . . .
C8 C 0.5374(4) 0.2491(8) 0.6147(6) 0.165(9) Uani 1 1 d . . . . .
H8A H 0.5408 0.2856 0.6226 0.248 Uiso 1 1 calc R U . . .
H8B H 0.5220 0.2386 0.6162 0.248 Uiso 1 1 calc R U . . .
H8C H 0.5505 0.2271 0.6318 0.248 Uiso 1 1 calc R U . . .
C9 C 0.5303(4) 0.1858(8) 0.5609(7) 0.219(14) Uani 1 1 d . . . . .
H9A H 0.5433 0.1642 0.5787 0.328 Uiso 1 1 calc R U . . .
H9B H 0.5148 0.1760 0.5623 0.328 Uiso 1 1 calc R U . . .
H9C H 0.5294 0.1804 0.5347 0.328 Uiso 1 1 calc R U . . .
C10 C 0.5603(3) 0.2603(8) 0.5721(6) 0.150(8) Uani 1 1 d . . . . .
H10A H 0.5628 0.2972 0.5792 0.225 Uiso 1 1 calc R U . . .
H10B H 0.5733 0.2395 0.5908 0.225 Uiso 1 1 calc R U . . .
H10C H 0.5606 0.2555 0.5465 0.225 Uiso 1 1 calc R U . . .
C11 C 0.4590(2) 0.3036(6) 0.3871(4) 0.0804(19) Uani 1 1 d . . . . .
C12 C 0.4689(2) 0.2714(6) 0.4188(4) 0.0804(19) Uani 1 1 d . . . . .
C13 C 0.4842(2) 0.2315(5) 0.4177(4) 0.0804(19) Uani 1 1 d . . . . .
H13A H 0.4894 0.2068 0.4379 0.096 Uiso 1 1 calc R U . . .
C14 C 0.4921(2) 0.2267(6) 0.3871(4) 0.0804(19) Uani 1 1 d . . . . .
C15 C 0.4814(2) 0.2589(5) 0.3551(4) 0.0804(19) Uani 1 1 d . . . . .
H15A H 0.4850 0.2532 0.3331 0.096 Uiso 1 1 calc R U . . .
C16 C 0.4655(2) 0.2991(6) 0.3545(4) 0.0804(19) Uani 1 1 d . . . . .
C17 C 0.5099(3) 0.1815(7) 0.3867(5) 0.182(9) Uani 1 1 d D U . . .
C18 C 0.5222(4) 0.1607(10) 0.4280(5) 0.259(11) Uani 1 1 d D U . . .
H18A H 0.5100 0.1445 0.4358 0.388 Uiso 1 1 calc R U . . .
H18B H 0.5345 0.1348 0.4291 0.388 Uiso 1 1 calc R U . . .
H18C H 0.5300 0.1895 0.4454 0.388 Uiso 1 1 calc R U . . .
C19 C 0.5284(4) 0.2074(8) 0.3730(7) 0.248(11) Uani 1 1 d D U . . .
H19A H 0.5201 0.2203 0.3467 0.372 Uiso 1 1 calc R U . . .
H19B H 0.5362 0.2366 0.3900 0.372 Uiso 1 1 calc R U . . .
H19C H 0.5408 0.1819 0.3736 0.372 Uiso 1 1 calc R U . . .
C20 C 0.4958(4) 0.1381(10) 0.3588(7) 0.321(14) Uani 1 1 d D U . . .
H20A H 0.4841 0.1223 0.3682 0.481 Uiso 1 1 calc R U . . .
H20B H 0.4870 0.1529 0.3332 0.481 Uiso 1 1 calc R U . . .
H20C H 0.5071 0.1114 0.3574 0.481 Uiso 1 1 calc R U . . .
C21 C 0.4078(2) 0.3183(5) 0.2902(4) 0.050(3) Uani 1 1 d . . . . .
C22 C 0.3871(2) 0.2985(5) 0.2610(4) 0.056(4) Uani 1 1 d . . . . .
C23 C 0.3903(3) 0.2634(6) 0.2343(4) 0.089(5) Uani 1 1 d . . . . .
H23A H 0.3764 0.2491 0.2146 0.107 Uiso 1 1 calc R U . . .
C24 C 0.4131(3) 0.2494(7) 0.2361(5) 0.113(7) Uani 1 1 d . . . . .
C25 C 0.4319(3) 0.2737(6) 0.2624(5) 0.098(6) Uani 1 1 d . . . . .
H25A H 0.4474 0.2673 0.2618 0.117 Uiso 1 1 calc R U . . .
C26 C 0.4310(2) 0.3066(5) 0.2900(4) 0.067(4) Uani 1 1 d . . . . .
C27 C 0.4172(3) 0.2036(7) 0.2095(5) 0.168(8) Uani 1 1 d D U . . .
C28 C 0.3922(3) 0.1832(8) 0.1818(5) 0.204(8) Uani 1 1 d D U . . .
H28A H 0.3841 0.1655 0.1965 0.305 Uiso 1 1 calc R U . . .
H28B H 0.3822 0.2124 0.1676 0.305 Uiso 1 1 calc R U . . .
H28C H 0.3945 0.1586 0.1636 0.305 Uiso 1 1 calc R U . . .
C29 C 0.4328(4) 0.1587(9) 0.2343(6) 0.242(10) Uani 1 1 d D U . . .
H29A H 0.4239 0.1412 0.2478 0.363 Uiso 1 1 calc R U . . .
H29B H 0.4365 0.1337 0.2177 0.363 Uiso 1 1 calc R U . . .
H29C H 0.4480 0.1729 0.2530 0.363 Uiso 1 1 calc R U . . .
C30 C 0.4308(4) 0.2318(7) 0.1880(6) 0.213(9) Uani 1 1 d D U . . .
H30A H 0.4464 0.2441 0.2065 0.319 Uiso 1 1 calc R U . . .
H30B H 0.4334 0.2076 0.1699 0.319 Uiso 1 1 calc R U . . .
H30C H 0.4211 0.2615 0.1739 0.319 Uiso 1 1 calc R U . . .
C31 C 0.34276(19) 0.2661(4) 0.2962(3) 0.038(3) Uani 1 1 d . . . . .
C32 C 0.3273(2) 0.2281(4) 0.3010(3) 0.042(3) Uani 1 1 d . . . . .
C33 C 0.3148(2) 0.1970(4) 0.2702(4) 0.050(3) Uani 1 1 d . . . . .
H33A H 0.3039 0.1717 0.2730 0.060 Uiso 1 1 calc R U . . .
C34 C 0.3173(2) 0.2006(5) 0.2350(3) 0.053(3) Uani 1 1 d . . . . .
C35 C 0.3329(2) 0.2384(5) 0.2321(3) 0.051(3) Uani 1 1 d . . . . .
H35A H 0.3350 0.2417 0.2085 0.061 Uiso 1 1 calc R U . . .
C36 C 0.3458(2) 0.2719(4) 0.2620(3) 0.041(3) Uani 1 1 d . . . . .
C37 C 0.3029(3) 0.1635(6) 0.2009(4) 0.079(5) Uani 1 1 d . . . . .
C38 C 0.3100(3) 0.1707(6) 0.1667(4) 0.094(5) Uani 1 1 d . . . . .
H38A H 0.3074 0.2071 0.1582 0.142 Uiso 1 1 calc R U . . .
H38B H 0.3272 0.1618 0.1741 0.142 Uiso 1 1 calc R U . . .
H38C H 0.3000 0.1479 0.1457 0.142 Uiso 1 1 calc R U . . .
C39 C 0.2759(2) 0.1767(6) 0.1896(4) 0.101(6) Uani 1 1 d . . . . .
H39A H 0.2728 0.2125 0.1799 0.151 Uiso 1 1 calc R U . . .
H39B H 0.2659 0.1526 0.1696 0.151 Uiso 1 1 calc R U . . .
H39C H 0.2717 0.1734 0.2122 0.151 Uiso 1 1 calc R U . . .
C40 C 0.3065(3) 0.1090(5) 0.2154(4) 0.087(5) Uani 1 1 d . . . . .
H40A H 0.3017 0.1062 0.2374 0.131 Uiso 1 1 calc R U . . .
H40B H 0.2965 0.0855 0.1950 0.131 Uiso 1 1 calc R U . . .
H40C H 0.3236 0.0994 0.2234 0.131 Uiso 1 1 calc R U . . .
C41 C 0.3615(2) 0.2206(4) 0.3988(3) 0.037(3) Uani 1 1 d . . . . .
C42 C 0.37880(19) 0.1925(5) 0.4276(3) 0.037(3) Uani 1 1 d . . . . .
C43 C 0.3793(2) 0.1389(4) 0.4259(3) 0.047(3) Uani 1 1 d . . . . .
H43A H 0.3916 0.1201 0.4456 0.056 Uiso 1 1 calc R U . . .
C44 C 0.3618(2) 0.1115(4) 0.3951(4) 0.052(3) Uani 1 1 d . . . . .
C45 C 0.34426(19) 0.1409(4) 0.3676(3) 0.038(3) Uani 1 1 d . . . . .
H45A H 0.3322 0.1233 0.3469 0.046 Uiso 1 1 calc R U . . .
C46 C 0.34344(19) 0.1938(4) 0.3688(3) 0.033(3) Uani 1 1 d . . . . .
C47 C 0.3631(3) 0.0519(4) 0.3933(4) 0.068(4) Uani 1 1 d . U . . .
C48 C 0.3801(4) 0.0287(7) 0.4263(6) 0.202(9) Uani 1 1 d . U . . .
H48A H 0.3758 0.0367 0.4484 0.304 Uiso 1 1 calc R U . . .
H48B H 0.3799 -0.0091 0.4227 0.304 Uiso 1 1 calc R U . . .
H48C H 0.3963 0.0423 0.4310 0.304 Uiso 1 1 calc R U . . .
C49 C 0.3392(3) 0.0276(6) 0.3851(7) 0.176(11) Uani 1 1 d . . . . .
H49A H 0.3271 0.0433 0.3620 0.264 Uiso 1 1 calc R U . . .
H49B H 0.3402 -0.0099 0.3810 0.264 Uiso 1 1 calc R U . . .
H49C H 0.3345 0.0331 0.4070 0.264 Uiso 1 1 calc R U . . .
C50 C 0.3713(4) 0.0373(7) 0.3628(6) 0.164(7) Uani 1 1 d . U . . .
H50A H 0.3603 0.0522 0.3383 0.246 Uiso 1 1 calc R U . . .
H50B H 0.3878 0.0507 0.3689 0.246 Uiso 1 1 calc R U . . .
H50C H 0.3714 -0.0007 0.3606 0.246 Uiso 1 1 calc R U . . .
C51 C 0.38080(18) 0.2684(5) 0.5048(3) 0.039(3) Uani 1 1 d . . . . .
C52 C 0.37407(19) 0.2729(4) 0.5368(3) 0.042(3) Uani 1 1 d . . . . .
C53 C 0.3770(2) 0.2289(5) 0.5595(3) 0.062(4) Uani 1 1 d . . . . .
H53A H 0.3726 0.2307 0.5811 0.075 Uiso 1 1 calc R U . . .
C54 C 0.3863(2) 0.1814(5) 0.5518(4) 0.064(4) Uani 1 1 d . . . . .
C55 C 0.3929(2) 0.1817(5) 0.5203(4) 0.051(3) Uani 1 1 d . . . . .
H55A H 0.3996 0.1507 0.5149 0.061 Uiso 1 1 calc R U . . .
C56 C 0.39033(19) 0.2237(5) 0.4963(3) 0.040(3) Uani 1 1 d . . . . .
C57 C 0.3883(3) 0.1343(6) 0.5778(4) 0.098(5) Uani 1 1 d . U . . .
C58 C 0.4126(4) 0.1217(9) 0.6001(7) 0.202(10) Uani 1 1 d . U . . .
H58A H 0.4217 0.1186 0.5834 0.302 Uiso 1 1 calc R U . . .
H58B H 0.4198 0.1491 0.6192 0.302 Uiso 1 1 calc R U . . .
H58C H 0.4132 0.0885 0.6132 0.302 Uiso 1 1 calc R U . . .
C59 C 0.3730(5) 0.0891(8) 0.5528(7) 0.204(10) Uani 1 1 d . U . . .
H59A H 0.3564 0.1013 0.5383 0.306 Uiso 1 1 calc R U . . .
H59B H 0.3802 0.0773 0.5349 0.306 Uiso 1 1 calc R U . . .
H59C H 0.3726 0.0601 0.5695 0.306 Uiso 1 1 calc R U . . .
C60 C 0.3748(5) 0.1388(8) 0.6037(7) 0.216(13) Uani 1 1 d . . . . .
H60A H 0.3579 0.1476 0.5886 0.324 Uiso 1 1 calc R U . . .
H60B H 0.3756 0.1055 0.6169 0.324 Uiso 1 1 calc R U . . .
H60C H 0.3822 0.1661 0.6228 0.324 Uiso 1 1 calc R U . . .
C61 C 0.39872(19) 0.3892(5) 0.5667(3) 0.040(3) Uani 1 1 d . . . . .
C62 C 0.38461(19) 0.3536(4) 0.5760(3) 0.044(3) Uani 1 1 d . . . . .
C63 C 0.3881(2) 0.3488(5) 0.6148(4) 0.061(4) Uani 1 1 d . U . . .
H63A H 0.3780 0.3257 0.6216 0.073 Uiso 1 1 calc R U . . .
C64 C 0.4055(3) 0.3763(6) 0.6431(4) 0.081(5) Uani 1 1 d . . . . .
C65 C 0.4190(2) 0.4113(6) 0.6321(4) 0.073(4) Uani 1 1 d . . . . .
H65A H 0.4312 0.4307 0.6516 0.088 Uiso 1 1 calc R U . . .
C66 C 0.4162(2) 0.4199(5) 0.5952(4) 0.048(3) Uani 1 1 d . . . . .
C67 C 0.4112(3) 0.3604(7) 0.6880(4) 0.156(8) Uani 1 1 d D U . . .
C68 C 0.3940(5) 0.3967(8) 0.6981(9) 0.318(16) Uani 1 1 d D U . . .
H68A H 0.3979 0.4330 0.6948 0.476 Uiso 1 1 calc R U . . .
H68B H 0.3772 0.3893 0.6812 0.476 Uiso 1 1 calc R U . . .
H68C H 0.3961 0.3910 0.7249 0.476 Uiso 1 1 calc R U . . .
C69 C 0.4059(4) 0.3029(6) 0.6928(4) 0.176(10) Uani 1 1 d D . . . .
H69A H 0.4170 0.2808 0.6862 0.264 Uiso 1 1 calc R U . . .
H69B H 0.4080 0.2964 0.7195 0.264 Uiso 1 1 calc R U . . .
H69C H 0.3891 0.2947 0.6758 0.264 Uiso 1 1 calc R U . . .
C70 C 0.4380(3) 0.3735(10) 0.7120(7) 0.286(13) Uani 1 1 d D U . . .
H70A H 0.4410 0.4103 0.7085 0.429 Uiso 1 1 calc R U . . .
H70B H 0.4416 0.3667 0.7392 0.429 Uiso 1 1 calc R U . . .
H70C H 0.4485 0.3518 0.7034 0.429 Uiso 1 1 calc R U . . .
C71 C 0.4645(2) 0.4396(6) 0.5630(4) 0.0784(17) Uani 1 1 d . . . . .
C72 C 0.4559(2) 0.4511(6) 0.5914(4) 0.0784(17) Uani 1 1 d . . . . .
C73 C 0.4719(2) 0.4569(6) 0.6298(4) 0.0784(17) Uani 1 1 d . . . . .
H73 H 0.4660 0.4644 0.6493 0.094 Uiso 1 1 calc R U . . .
C74 C 0.4967(2) 0.4514(6) 0.6388(4) 0.0784(17) Uani 1 1 d . U . . .
C75 C 0.5048(2) 0.4395(6) 0.6099(4) 0.0784(17) Uani 1 1 d . . . . .
H75A H 0.5217 0.4350 0.6169 0.094 Uiso 1 1 calc R U . . .
C76 C 0.4896(2) 0.4336(6) 0.5715(4) 0.0784(17) Uani 1 1 d . . . . .
C77 C 0.5169(3) 0.4543(6) 0.6818(4) 0.145(6) Uani 1 1 d D U . . .
C78 C 0.5292(4) 0.5076(7) 0.6844(7) 0.266(10) Uani 1 1 d D U . . .
H78A H 0.5370 0.5091 0.6658 0.400 Uiso 1 1 calc R U . . .
H78B H 0.5170 0.5352 0.6787 0.400 Uiso 1 1 calc R U . . .
H78C H 0.5415 0.5126 0.7104 0.400 Uiso 1 1 calc R U . . .
C79 C 0.5044(3) 0.4490(9) 0.7100(5) 0.215(9) Uani 1 1 d D U . . .
H79A H 0.4968 0.4146 0.7072 0.323 Uiso 1 1 calc R U . . .
H79B H 0.5163 0.4533 0.7363 0.323 Uiso 1 1 calc R U . . .
H79C H 0.4918 0.4759 0.7045 0.323 Uiso 1 1 calc R U . . .
C80 C 0.5354(4) 0.4098(8) 0.6867(6) 0.229(9) Uani 1 1 d D U . . .
H80A H 0.5431 0.4144 0.6682 0.343 Uiso 1 1 calc R U . . .
H80B H 0.5479 0.4107 0.7129 0.343 Uiso 1 1 calc R U . . .
H80C H 0.5270 0.3762 0.6822 0.343 Uiso 1 1 calc R U . . .
C81 C 0.4601(2) 0.2754(5) 0.4506(3) 0.065(4) Uani 1 1 d . . . . .
H81A H 0.4548 0.2406 0.4555 0.078 Uiso 1 1 calc R U . . .
H81B H 0.4458 0.2988 0.4426 0.078 Uiso 1 1 calc R U . . .
C82 C 0.4538(2) 0.3313(5) 0.3189(3) 0.062(4) Uani 1 1 d . . . . .
H82A H 0.4656 0.3364 0.3066 0.075 Uiso 1 1 calc R U . . .
H82B H 0.4498 0.3660 0.3262 0.075 Uiso 1 1 calc R U . . .
C83 C 0.3615(2) 0.3149(4) 0.2560(3) 0.051(3) Uani 1 1 d . . . . .
H83A H 0.3628 0.3433 0.2744 0.062 Uiso 1 1 calc R U . . .
H83B H 0.3532 0.3291 0.2298 0.062 Uiso 1 1 calc R U . . .
C84 C 0.3236(2) 0.2237(4) 0.3382(3) 0.046(3) Uani 1 1 d . . . . .
H84A H 0.3227 0.2592 0.3479 0.055 Uiso 1 1 calc R U . . .
H84B H 0.3079 0.2063 0.3332 0.055 Uiso 1 1 calc R U . . .
C85 C 0.39771(19) 0.2201(4) 0.4625(3) 0.041(3) Uani 1 1 d . . . . .
H85A H 0.4133 0.2011 0.4704 0.050 Uiso 1 1 calc R U . . .
H85B H 0.4004 0.2557 0.4548 0.050 Uiso 1 1 calc R U . . .
C86 C 0.36473(19) 0.3227(4) 0.5455(3) 0.044(3) Uani 1 1 d . . . . .
H86A H 0.3515 0.3155 0.5545 0.053 Uiso 1 1 calc R U . . .
H86B H 0.3579 0.3438 0.5217 0.053 Uiso 1 1 calc R U . . .
C87 C 0.4292(2) 0.4623(4) 0.5828(3) 0.056(4) Uani 1 1 d . . . . .
H87A H 0.4281 0.4951 0.5958 0.067 Uiso 1 1 calc R U . . .
H87B H 0.4207 0.4678 0.5548 0.067 Uiso 1 1 calc R U . . .
C88 C 0.4995(2) 0.4240(5) 0.5432(3) 0.061(4) Uani 1 1 d . . . . .
H88A H 0.5166 0.4358 0.5535 0.073 Uiso 1 1 calc R U . . .
H88B H 0.4905 0.4453 0.5203 0.073 Uiso 1 1 calc R U . . .
C91 C 0.25202(17) 0.3278(4) 0.4100(3) 0.025(3) Uani 1 1 d . . . . .
C92 C 0.24526(17) 0.3096(4) 0.4388(3) 0.022(2) Uani 1 1 d . . . . .
C93 C 0.22638(19) 0.2741(4) 0.4287(3) 0.039(3) Uani 1 1 d . . . . .
H93A H 0.2211 0.2625 0.4481 0.047 Uiso 1 1 calc R U . . .
C94 C 0.21476(18) 0.2546(4) 0.3922(3) 0.036(3) Uani 1 1 d . . . . .
C95 C 0.22291(18) 0.2724(4) 0.3644(3) 0.032(3) Uani 1 1 d . . . . .
H95A H 0.2153 0.2595 0.3389 0.038 Uiso 1 1 calc R U . . .
C96 C 0.24159(18) 0.3079(4) 0.3724(3) 0.028(3) Uani 1 1 d . . . . .
C97 C 0.1937(2) 0.2170(5) 0.3817(3) 0.059(4) Uani 1 1 d . U . . .
C98 C 0.1872(2) 0.2035(5) 0.4150(4) 0.072(4) Uani 1 1 d . . . . .
H98A H 0.1826 0.2351 0.4250 0.109 Uiso 1 1 calc R U . . .
H98B H 0.1736 0.1790 0.4066 0.109 Uiso 1 1 calc R U . . .
H98C H 0.2012 0.1873 0.4352 0.109 Uiso 1 1 calc R U . . .
C99 C 0.1716(3) 0.2388(9) 0.3500(5) 0.196(13) Uani 1 1 d . . . . .
H99A H 0.1757 0.2478 0.3280 0.295 Uiso 1 1 calc R U . . .
H99B H 0.1587 0.2127 0.3421 0.295 Uiso 1 1 calc R U . . .
H99C H 0.1661 0.2700 0.3591 0.295 Uiso 1 1 calc R U . . .
C100 C 0.2004(3) 0.1666(7) 0.3687(6) 0.145(7) Uani 1 1 d . U . . .
H10D H 0.2049 0.1728 0.3467 0.217 Uiso 1 1 calc R U . . .
H10E H 0.2142 0.1511 0.3897 0.217 Uiso 1 1 calc R U . . .
H10F H 0.1865 0.1428 0.3611 0.217 Uiso 1 1 calc R U . . .
C101 C 0.25075(19) 0.4122(4) 0.5038(3) 0.036(3) Uani 1 1 d . . . . .
C102 C 0.23975(18) 0.4432(4) 0.5238(3) 0.032(3) Uani 1 1 d . . . . .
C103 C 0.22342(19) 0.4201(4) 0.5359(3) 0.039(3) Uani 1 1 d . . . . .
H10G H 0.2156 0.4408 0.5485 0.047 Uiso 1 1 calc R U . . .
C104 C 0.21764(18) 0.3671(4) 0.5304(3) 0.037(3) Uani 1 1 d . . . . .
C105 C 0.22976(19) 0.3379(4) 0.5121(3) 0.034(3) Uani 1 1 d . . . . .
H10H H 0.2267 0.3016 0.5086 0.040 Uiso 1 1 calc R U . . .
C106 C 0.24579(18) 0.3597(4) 0.4991(3) 0.030(3) Uani 1 1 d . . . . .
C107 C 0.1997(2) 0.3415(4) 0.5463(3) 0.049(3) Uani 1 1 d . . . . .
C108 C 0.18367(19) 0.3022(5) 0.5181(3) 0.054(3) Uani 1 1 d . . . . .
H10I H 0.1938 0.2762 0.5124 0.081 Uiso 1 1 calc R U . . .
H10J H 0.1733 0.2849 0.5293 0.081 Uiso 1 1 calc R U . . .
H10K H 0.1735 0.3199 0.4944 0.081 Uiso 1 1 calc R U . . .
C109 C 0.2161(2) 0.3127(5) 0.5848(3) 0.074(4) Uani 1 1 d . . . . .
H10L H 0.2265 0.3382 0.6031 0.110 Uiso 1 1 calc R U . . .
H10M H 0.2056 0.2956 0.5959 0.110 Uiso 1 1 calc R U . . .
H10N H 0.2262 0.2866 0.5791 0.110 Uiso 1 1 calc R U . . .
C110 C 0.1848(3) 0.3829(5) 0.5562(5) 0.110(6) Uani 1 1 d . . . . .
H11A H 0.1957 0.4077 0.5744 0.165 Uiso 1 1 calc R U . . .
H11B H 0.1746 0.4013 0.5327 0.165 Uiso 1 1 calc R U . . .
H11C H 0.1745 0.3663 0.5677 0.165 Uiso 1 1 calc R U . . .
C111 C 0.2479(2) 0.5543(4) 0.4748(3) 0.035(3) Uani 1 1 d . . . . .
C112 C 0.2372(2) 0.5867(4) 0.4443(3) 0.034(3) Uani 1 1 d . . . . .
C113 C 0.2128(2) 0.5989(4) 0.4338(3) 0.043(3) Uani 1 1 d . . . . .
H11D H 0.2055 0.6212 0.4123 0.051 Uiso 1 1 calc R U . . .
C114 C 0.1987(2) 0.5808(4) 0.4525(3) 0.039(3) Uani 1 1 d . . . . .
C115 C 0.2102(2) 0.5482(4) 0.4839(3) 0.046(3) Uani 1 1 d . . . . .
H11E H 0.2011 0.5351 0.4976 0.055 Uiso 1 1 calc R U . . .
C116 C 0.2346(2) 0.5338(4) 0.4960(3) 0.034(3) Uani 1 1 d . . . . .
C117 C 0.1724(2) 0.5964(5) 0.4405(4) 0.052(3) Uani 1 1 d . U . . .
C118 C 0.1591(3) 0.6032(8) 0.4006(5) 0.141(7) Uani 1 1 d . U . . .
H11F H 0.1589 0.5703 0.3872 0.212 Uiso 1 1 calc R U . . .
H11G H 0.1425 0.6137 0.3960 0.212 Uiso 1 1 calc R U . . .
H11H H 0.1669 0.6302 0.3909 0.212 Uiso 1 1 calc R U . . .
C119 C 0.1714(3) 0.6473(9) 0.4569(7) 0.187(9) Uani 1 1 d . U . . .
H11I H 0.1803 0.6460 0.4848 0.280 Uiso 1 1 calc R U . . .
H11J H 0.1789 0.6732 0.4459 0.280 Uiso 1 1 calc R U . . .
H11K H 0.1545 0.6568 0.4510 0.280 Uiso 1 1 calc R U . . .
C120 C 0.1584(3) 0.5614(10) 0.4559(8) 0.237(16) Uani 1 1 d . U . . .
H12A H 0.1674 0.5565 0.4836 0.355 Uiso 1 1 calc R U . . .
H12B H 0.1426 0.5771 0.4514 0.355 Uiso 1 1 calc R U . . .
H12C H 0.1560 0.5277 0.4429 0.355 Uiso 1 1 calc R U . . .
C121 C 0.2887(2) 0.6663(5) 0.4579(3) 0.034(3) Uani 1 1 d . . . . .
C122 C 0.2990(2) 0.7143(5) 0.4685(3) 0.044(3) Uani 1 1 d . . . . .
C123 C 0.2840(2) 0.7583(4) 0.4605(3) 0.045(3) Uani 1 1 d . . . . .
H12D H 0.2912 0.7914 0.4691 0.054 Uiso 1 1 calc R U . . .
C124 C 0.2595(2) 0.7552(4) 0.4407(3) 0.047(3) Uani 1 1 d . . . . .
C125 C 0.2498(2) 0.7062(5) 0.4289(3) 0.047(3) Uani 1 1 d . . . . .
H12E H 0.2329 0.7032 0.4145 0.056 Uiso 1 1 calc R U . . .
C126 C 0.2640(2) 0.6606(4) 0.4371(3) 0.037(3) Uani 1 1 d . . . . .
C127 C 0.2421(2) 0.8032(5) 0.4321(4) 0.067(4) Uani 1 1 d . . . . .
C128 C 0.2550(3) 0.8505(6) 0.4489(6) 0.156(9) Uani 1 1 d . . . . .
H12F H 0.2634 0.8459 0.4767 0.233 Uiso 1 1 calc R U . . .
H12G H 0.2668 0.8583 0.4375 0.233 Uiso 1 1 calc R U . . .
H12H H 0.2434 0.8793 0.4438 0.233 Uiso 1 1 calc R U . . .
C129 C 0.2286(3) 0.8069(6) 0.3895(4) 0.124(7) Uani 1 1 d . . . . .
H12I H 0.2202 0.7739 0.3797 0.185 Uiso 1 1 calc R U . . .
H12J H 0.2166 0.8351 0.3836 0.185 Uiso 1 1 calc R U . . .
H12K H 0.2400 0.8141 0.3772 0.185 Uiso 1 1 calc R U . . .
C130 C 0.2243(3) 0.7940(7) 0.4513(6) 0.149(8) Uani 1 1 d . . . . .
H13B H 0.2150 0.7622 0.4410 0.224 Uiso 1 1 calc R U . . .
H13C H 0.2332 0.7902 0.4791 0.224 Uiso 1 1 calc R U . . .
H13D H 0.2131 0.8237 0.4462 0.224 Uiso 1 1 calc R U . . .
C131 C 0.35075(18) 0.6902(4) 0.4538(3) 0.030(3) Uani 1 1 d . U . . .
C132 C 0.34153(18) 0.7301(4) 0.4684(3) 0.034(3) Uani 1 1 d . . . . .
C133 C 0.3477(2) 0.7797(5) 0.4639(3) 0.053(3) Uani 1 1 d . . . . .
H13E H 0.3414 0.8071 0.4742 0.064 Uiso 1 1 calc R U . . .
C134 C 0.3626(3) 0.7922(5) 0.4449(4) 0.067(4) Uani 1 1 d . U . . .
C135 C 0.3727(2) 0.7500(5) 0.4316(3) 0.066(4) Uani 1 1 d . . . . .
H13F H 0.3838 0.7572 0.4198 0.079 Uiso 1 1 calc R U . . .
C136 C 0.3670(2) 0.6996(4) 0.4354(3) 0.039(3) Uani 1 1 d . U . . .
C137 C 0.3700(4) 0.8505(7) 0.4410(6) 0.116(6) Uani 1 1 d . U . . .
C138 C 0.3614(4) 0.8892(7) 0.4581(6) 0.177(9) Uani 1 1 d . U . . .
H13G H 0.3436 0.8896 0.4467 0.266 Uiso 1 1 calc R U . . .
H13H H 0.3670 0.8824 0.4857 0.266 Uiso 1 1 calc R U . . .
H13I H 0.3676 0.9231 0.4540 0.266 Uiso 1 1 calc R U . . .
C139 C 0.3965(5) 0.8543(10) 0.4606(8) 0.234(11) Uani 1 1 d . U . . .
H13J H 0.4042 0.8280 0.4502 0.351 Uiso 1 1 calc R U . . .
H13K H 0.4019 0.8890 0.4565 0.351 Uiso 1 1 calc R U . . .
H13L H 0.4012 0.8484 0.4882 0.351 Uiso 1 1 calc R U . . .
C140 C 0.3720(5) 0.8586(8) 0.4023(7) 0.196(9) Uani 1 1 d . U . . .
H14A H 0.3784 0.8269 0.3951 0.294 Uiso 1 1 calc R U . . .
H14B H 0.3559 0.8665 0.3827 0.294 Uiso 1 1 calc R U . . .
H14C H 0.3830 0.8877 0.4042 0.294 Uiso 1 1 calc R U . . .
C141 C 0.35468(18) 0.6041(4) 0.3628(3) 0.031(3) Uani 1 1 d . . . . .
C142 C 0.36881(18) 0.6480(4) 0.3799(3) 0.032(3) Uani 1 1 d . . . . .
C143 C 0.37457(19) 0.6833(4) 0.3571(3) 0.045(3) Uani 1 1 d . . . . .
H14D H 0.3842 0.7127 0.3690 0.054 Uiso 1 1 calc R U . . .
C144 C 0.3667(2) 0.6776(5) 0.3170(4) 0.053(3) Uani 1 1 d . . . . .
C145 C 0.3537(2) 0.6327(5) 0.3004(3) 0.044(3) Uani 1 1 d . . . . .
H14E H 0.3492 0.6265 0.2737 0.052 Uiso 1 1 calc R U . . .
C146 C 0.34727(18) 0.5963(4) 0.3229(3) 0.038(3) Uani 1 1 d . . . . .
C147 C 0.3741(3) 0.7166(5) 0.2925(4) 0.071(4) Uani 1 1 d . . . . .
C148 C 0.3586(3) 0.7147(7) 0.2528(5) 0.151(8) Uani 1 1 d . U . . .
H14F H 0.3571 0.6786 0.2438 0.227 Uiso 1 1 calc R U . . .
H14G H 0.3425 0.7279 0.2494 0.227 Uiso 1 1 calc R U . . .
H14H H 0.3654 0.7361 0.2380 0.227 Uiso 1 1 calc R U . . .
C149 C 0.4000(3) 0.7021(7) 0.2946(5) 0.120(7) Uani 1 1 d . . . . .
H14I H 0.4116 0.7028 0.3214 0.180 Uiso 1 1 calc R U . . .
H14J H 0.3997 0.6671 0.2840 0.180 Uiso 1 1 calc R U . . .
H14K H 0.4051 0.7273 0.2796 0.180 Uiso 1 1 calc R U . . .
C150 C 0.3776(3) 0.7713(6) 0.3096(4) 0.105(6) Uani 1 1 d . . . . .
H15B H 0.3884 0.7698 0.3368 0.158 Uiso 1 1 calc R U . . .
H15C H 0.3848 0.7937 0.2958 0.158 Uiso 1 1 calc R U . . .
H15D H 0.3619 0.7855 0.3071 0.158 Uiso 1 1 calc R U . . .
C151 C 0.29517(19) 0.5327(4) 0.3134(3) 0.031(3) Uani 1 1 d . . . . .
C152 C 0.30678(18) 0.5499(4) 0.2904(3) 0.032(3) Uani 1 1 d . U . . .
C153 C 0.2928(2) 0.5677(4) 0.2544(3) 0.051(3) Uani 1 1 d . . . . .
H15E H 0.3007 0.5778 0.2379 0.061 Uiso 1 1 calc R U . . .
C154 C 0.2676(2) 0.5720(4) 0.2405(3) 0.044(3) Uani 1 1 d . . . . .
C155 C 0.2562(2) 0.5569(4) 0.2640(3) 0.043(3) Uani 1 1 d . . . . .
H15F H 0.2391 0.5603 0.2552 0.051 Uiso 1 1 calc R U . . .
C156 C 0.26939(19) 0.5361(4) 0.3016(3) 0.040(3) Uani 1 1 d . . . . .
C157 C 0.2525(2) 0.5929(5) 0.1995(3) 0.059(4) Uani 1 1 d . U . . .
C158 C 0.2610(3) 0.5702(8) 0.1710(4) 0.132(8) Uani 1 1 d . . . . .
H15G H 0.2787 0.5731 0.1804 0.198 Uiso 1 1 calc R U . . .
H15H H 0.2564 0.5334 0.1672 0.198 Uiso 1 1 calc R U . . .
H15I H 0.2536 0.5888 0.1466 0.198 Uiso 1 1 calc R U . . .
C159 C 0.2582(4) 0.6537(6) 0.1998(5) 0.148(8) Uani 1 1 d . U . . .
H15J H 0.2530 0.6714 0.2182 0.222 Uiso 1 1 calc R U . . .
H15K H 0.2757 0.6588 0.2072 0.222 Uiso 1 1 calc R U . . .
H15L H 0.2495 0.6681 0.1741 0.222 Uiso 1 1 calc R U . . .
C160 C 0.2255(2) 0.5911(7) 0.1888(4) 0.111(6) Uani 1 1 d . . . . .
H16A H 0.2216 0.6070 0.2093 0.166 Uiso 1 1 calc R U . . .
H16B H 0.2172 0.6102 0.1648 0.166 Uiso 1 1 calc R U . . .
H16C H 0.2200 0.5548 0.1853 0.166 Uiso 1 1 calc R U . . .
C161 C 0.2532(2) 0.4227(4) 0.3338(3) 0.032(3) Uani 1 1 d . . . . .
C162 C 0.2428(2) 0.4694(4) 0.3155(3) 0.037(3) Uani 1 1 d . . . . .
C163 C 0.2199(2) 0.4680(4) 0.2863(3) 0.047(3) Uani 1 1 d . . . . .
H16D H 0.2128 0.4997 0.2743 0.056 Uiso 1 1 calc R U . . .
C164 C 0.2066(2) 0.4221(5) 0.2740(3) 0.053(3) Uani 1 1 d . . . . .
C165 C 0.2174(2) 0.3759(4) 0.2926(3) 0.046(3) Uani 1 1 d . . . . .
H16E H 0.2089 0.3441 0.2843 0.056 Uiso 1 1 calc R U . . .
C166 C 0.24035(18) 0.3744(4) 0.3229(3) 0.030(3) Uani 1 1 d . . . . .
C167 C 0.1821(2) 0.4205(5) 0.2396(4) 0.081(4) Uani 1 1 d . U . . .
C168 C 0.1859(4) 0.4283(10) 0.2050(6) 0.203(9) Uani 1 1 d . U . . .
H16F H 0.1969 0.4579 0.2081 0.305 Uiso 1 1 calc R U . . .
H16G H 0.1932 0.3969 0.1992 0.305 Uiso 1 1 calc R U . . .
H16H H 0.1704 0.4353 0.1839 0.305 Uiso 1 1 calc R U . . .
C169 C 0.1678(3) 0.4668(8) 0.2395(6) 0.156(7) Uani 1 1 d . U . . .
H16I H 0.1638 0.4665 0.2623 0.234 Uiso 1 1 calc R U . . .
H16J H 0.1773 0.4981 0.2397 0.234 Uiso 1 1 calc R U . . .
H16K H 0.1528 0.4667 0.2163 0.234 Uiso 1 1 calc R U . . .
C170 C 0.1669(3) 0.3800(8) 0.2438(6) 0.206(9) Uani 1 1 d . U . . .
H17A H 0.1668 0.3814 0.2696 0.309 Uiso 1 1 calc R U . . .
H17B H 0.1504 0.3845 0.2246 0.309 Uiso 1 1 calc R U . . .
H17C H 0.1733 0.3461 0.2399 0.309 Uiso 1 1 calc R U . . .
C171 C 0.25063(17) 0.3244(4) 0.3417(3) 0.030(3) Uani 1 1 d . . . . .
H17D H 0.2685 0.3274 0.3534 0.037 Uiso 1 1 calc R U . . .
H17E H 0.2465 0.2969 0.3218 0.037 Uiso 1 1 calc R U . . .
C172 C 0.25909(18) 0.3255(4) 0.4800(3) 0.033(3) Uani 1 1 d . . . . .
H17F H 0.2739 0.3443 0.4813 0.040 Uiso 1 1 calc R U . . .
H17R H 0.2645 0.2934 0.4955 0.040 Uiso 1 1 calc R U . . .
C173 C 0.24618(19) 0.4997(4) 0.5302(3) 0.039(3) Uani 1 1 d . . . . .
H17G H 0.2415 0.5125 0.5511 0.047 Uiso 1 1 calc R U . . .
H17H H 0.2640 0.5031 0.5389 0.047 Uiso 1 1 calc R U . . .
C174 C 0.25226(19) 0.6079(4) 0.4230(3) 0.041(3) Uani 1 1 d . . . . .
H17I H 0.2417 0.6108 0.3954 0.049 Uiso 1 1 calc R U . . .
H17J H 0.2652 0.5825 0.4254 0.049 Uiso 1 1 calc R U . . .
C175 C 0.32645(19) 0.7203(4) 0.4911(3) 0.041(3) Uani 1 1 d . . . . .
H17K H 0.3291 0.7494 0.5095 0.050 Uiso 1 1 calc R U . . .
H17S H 0.3325 0.6883 0.5063 0.050 Uiso 1 1 calc R U . . .
C176 C 0.37885(18) 0.6555(4) 0.4226(3) 0.031(3) Uani 1 1 d . . . . .
H17L H 0.3965 0.6624 0.4317 0.037 Uiso 1 1 calc R U . . .
H17M H 0.3767 0.6228 0.4349 0.037 Uiso 1 1 calc R U . . .
C177 C 0.33383(18) 0.5464(4) 0.3037(3) 0.039(3) Uani 1 1 d . . . . .
H17N H 0.3380 0.5383 0.2814 0.047 Uiso 1 1 calc R U . . .
H17O H 0.3397 0.5173 0.3222 0.047 Uiso 1 1 calc R U . . .
C178 C 0.25667(18) 0.5198(4) 0.3274(3) 0.033(3) Uani 1 1 d . . . . .
H17P H 0.2453 0.5477 0.3276 0.039 Uiso 1 1 calc R U . . .
H17Q H 0.2689 0.5160 0.3540 0.039 Uiso 1 1 calc R U . . .
C181 C 0.2987(2) 0.6153(4) 0.3824(3) 0.053(3) Uani 1 1 d . U . . .
H18D H 0.2911 0.6016 0.3562 0.079 Uiso 1 1 calc R U . . .
H18E H 0.2863 0.6312 0.3899 0.079 Uiso 1 1 calc R U . . .
H18F H 0.3108 0.6416 0.3833 0.079 Uiso 1 1 calc R U . . .
C182 C 0.3740(3) 0.6007(8) 0.5427(6) 0.193(12) Uani 1 1 d . U . . .
H18G H 0.3773 0.6305 0.5292 0.289 Uiso 1 1 calc R U . . .
H18H H 0.3762 0.6110 0.5688 0.289 Uiso 1 1 calc R U . . .
H18I H 0.3853 0.5724 0.5438 0.289 Uiso 1 1 calc R U . . .
C183 C 0.3736(3) 0.5034(8) 0.6175(5) 0.137(7) Uani 1 1 d . . . . .
H18J H 0.3772 0.5188 0.6429 0.206 Uiso 1 1 calc R U . . .
H18K H 0.3702 0.4662 0.6183 0.206 Uiso 1 1 calc R U . . .
H18L H 0.3876 0.5079 0.6103 0.206 Uiso 1 1 calc R U . . .
C184 C 0.3150(2) 0.4281(4) 0.5605(3) 0.060(4) Uani 1 1 d . . . . .
H18M H 0.2998 0.4097 0.5557 0.090 Uiso 1 1 calc R U . . .
H18N H 0.3257 0.4061 0.5526 0.090 Uiso 1 1 calc R U . . .
H18O H 0.3230 0.4360 0.5880 0.090 Uiso 1 1 calc R U . . .
C185 C 0.3165(2) 0.3107(4) 0.4302(4) 0.060(4) Uani 1 1 d . . . . .
H18P H 0.3011 0.3000 0.4316 0.090 Uiso 1 1 calc R U . . .
H18Q H 0.3203 0.2873 0.4128 0.090 Uiso 1 1 calc R U . . .
H18R H 0.3295 0.3090 0.4558 0.090 Uiso 1 1 calc R U . . .
C186 C 0.4257(3) 0.5922(6) 0.3778(5) 0.103(6) Uani 1 1 d . . . . .
H18S H 0.4361 0.6182 0.3727 0.154 Uiso 1 1 calc R U . . .
H18T H 0.4110 0.5870 0.3546 0.154 Uiso 1 1 calc R U . . .
H18U H 0.4212 0.6044 0.3988 0.154 Uiso 1 1 calc R U . . .
C187 C 0.4040(4) 0.2608(5) 0.3723(6) 0.169(8) Uani 1 1 d D U . . .
H18V H 0.3967 0.2344 0.3833 0.253 Uiso 1 1 calc R U . . .
H18W H 0.3966 0.2589 0.3442 0.253 Uiso 1 1 calc R U . . .
H18X H 0.4215 0.2544 0.3811 0.253 Uiso 1 1 calc R U . . .
C188 C 0.4071(3) 0.4688(7) 0.3166(4) 0.169(8) Uani 1 1 d D U . . .
H18Y H 0.4037 0.4440 0.2955 0.253 Uiso 1 1 calc R U . . .
H18Z H 0.3918 0.4813 0.3173 0.253 Uiso 1 1 calc R U . . .
H19D H 0.4163 0.4983 0.3127 0.253 Uiso 1 1 calc R U . . .
C189 C 0.4513(7) 0.5304(11) 0.4830(8) 0.32(2) Uani 1 1 d . U . . .
H18$ H 0.4569 0.5187 0.5097 0.485 Uiso 1 1 calc R U . . .
H19 H 0.4645 0.5488 0.4790 0.485 Uiso 1 1 calc R U . . .
H19W H 0.4375 0.5540 0.4774 0.485 Uiso 1 1 calc R U . . .
O1 O 0.46353(12) 0.3824(3) 0.4744(2) 0.058(2) Uani 1 1 d . . . . .
O2 O 0.44420(12) 0.3444(3) 0.3863(2) 0.054(2) Uani 1 1 d . . . . .
O3 O 0.40559(12) 0.3494(3) 0.3173(2) 0.046(2) Uani 1 1 d . . . . .
O4 O 0.35439(12) 0.2995(3) 0.32473(19) 0.0400(18) Uani 1 1 d . . . . .
O5 O 0.36145(11) 0.2734(3) 0.39934(18) 0.0337(17) Uani 1 1 d . . . . .
O6 O 0.37811(11) 0.3114(3) 0.48232(18) 0.0358(18) Uani 1 1 d . . . . .
O7 O 0.39696(11) 0.3934(3) 0.5303(2) 0.0372(18) Uani 1 1 d . . . . .
O8 O 0.44887(12) 0.4369(3) 0.52563(19) 0.049(2) Uani 1 1 d . . . . .
O9 O 0.26917(11) 0.3650(3) 0.41812(17) 0.0336(17) Uani 1 1 d . . . . .
O10 O 0.26565(12) 0.4340(2) 0.48910(19) 0.0384(18) Uani 1 1 d . . . . .
O11 O 0.27223(13) 0.5423(2) 0.48705(19) 0.0369(18) Uani 1 1 d . . . . .
O12 O 0.30247(12) 0.6232(3) 0.46652(19) 0.0396(18) Uani 1 1 d . . . . .
O13 O 0.34576(11) 0.6399(3) 0.45843(19) 0.0384(18) Uani 1 1 d . . . . .
O14 O 0.34916(11) 0.5705(2) 0.38429(18) 0.0328(17) Uani 1 1 d . . . . .
O15 O 0.30825(11) 0.5115(2) 0.34796(19) 0.0317(17) Uani 1 1 d . . . . .
O16 O 0.27535(12) 0.4231(2) 0.36075(18) 0.0326(17) Uani 1 1 d . . . . .
O17 O 0.39990(11) 0.3124(2) 0.38483(19) 0.0407(18) Uani 1 1 d D U . . .
O18 O 0.41939(11) 0.3573(2) 0.48160(18) 0.0371(18) Uani 1 1 d . . . . .
O19 O 0.37994(11) 0.3974(2) 0.35962(17) 0.0323(17) Uani 1 1 d . . . . .
O20 O 0.40121(10) 0.4460(2) 0.46267(17) 0.0313(17) Uani 1 1 d . . . . .
O21 O 0.42050(11) 0.4126(2) 0.41688(17) 0.0327(17) Uani 1 1 d . . . . .
O22 O 0.37346(10) 0.3728(2) 0.42162(16) 0.0262(16) Uani 1 1 d . . . . .
O23 O 0.46672(14) 0.4502(3) 0.4123(2) 0.071(2) Uani 1 1 d . . . . .
O24 O 0.43796(13) 0.5465(3) 0.3880(2) 0.049(2) Uani 1 1 d . . . . .
O25 O 0.44386(12) 0.4851(3) 0.45718(19) 0.0447(19) Uani 1 1 d . U . . .
O26 O 0.42175(13) 0.4424(3) 0.3539(2) 0.051(2) Uani 1 1 d D U . . .
O27 O 0.39881(11) 0.4997(2) 0.39275(18) 0.0378(18) Uani 1 1 d . . . . .
O28 O 0.35424(10) 0.4637(2) 0.39545(17) 0.0275(16) Uani 1 1 d . . . . .
O29 O 0.35626(11) 0.4131(2) 0.46550(17) 0.0308(17) Uani 1 1 d . . . . .
O30 O 0.33523(10) 0.3654(2) 0.36373(16) 0.0293(16) Uani 1 1 d . . . . .
O31 O 0.31437(10) 0.3623(2) 0.41609(17) 0.0274(16) Uani 1 1 d . . . . .
O32 O 0.31830(10) 0.4559(2) 0.41372(17) 0.0275(16) Uani 1 1 d . . . . .
O33 O 0.27354(11) 0.4732(2) 0.42675(18) 0.0327(17) Uani 1 1 d . . . . .
O34 O 0.30936(10) 0.4256(2) 0.47219(17) 0.0283(16) Uani 1 1 d . . . . .
O35 O 0.31077(11) 0.5721(2) 0.40926(18) 0.0361(18) Uani 1 1 d . . . . .
O36 O 0.34679(10) 0.5268(2) 0.45407(17) 0.0267(16) Uani 1 1 d . . . . .
O37 O 0.31517(11) 0.5233(2) 0.48347(17) 0.0302(17) Uani 1 1 d . . . . .
O38 O 0.30994(12) 0.4769(2) 0.53832(18) 0.0376(18) Uani 1 1 d . . . . .
O39 O 0.31073(12) 0.5814(2) 0.5452(2) 0.050(2) Uani 1 1 d . . . . .
O40 O 0.34865(12) 0.5825(2) 0.52164(18) 0.0367(18) Uani 1 1 d . U . . .
O41 O 0.35346(11) 0.4743(2) 0.52676(17) 0.0355(18) Uani 1 1 d . . . . .
O42 O 0.35433(13) 0.5269(3) 0.5917(2) 0.047(2) Uani 1 1 d . . . . .
Ti13 Ti 0.36488(3) 0.33113(7) 0.37276(5) 0.0325(5) Uani 1 1 d . . . . .
Ti14 Ti 0.41310(3) 0.37313(8) 0.36625(6) 0.0418(6) Uani 1 1 d . . . . .
Ti15 Ti 0.38798(3) 0.37756(7) 0.47951(5) 0.0322(5) Uani 1 1 d . . . . .
Ti16 Ti 0.43607(3) 0.41699(9) 0.47495(6) 0.0489(6) Uani 1 1 d . . . . .
Ti17 Ti 0.43121(4) 0.48279(8) 0.40125(6) 0.0468(6) Uani 1 1 d . . . . .
Ti18 Ti 0.38650(3) 0.44127(7) 0.40386(5) 0.0333(5) Uani 1 1 d . . . . .
Ti19 Ti 0.34010(3) 0.40082(7) 0.40813(5) 0.0282(5) Uani 1 1 d . . . . .
Ti20 Ti 0.28937(3) 0.41750(7) 0.41499(5) 0.0302(5) Uani 1 1 d . . . . .
Ti21 Ti 0.28673(3) 0.47810(7) 0.47870(5) 0.0337(5) Uani 1 1 d . . . . .
Ti22 Ti 0.33197(3) 0.51983(7) 0.39684(5) 0.0304(5) Uani 1 1 d . . . . .
Ti23 Ti 0.32834(3) 0.58460(7) 0.46532(5) 0.0356(5) Uani 1 1 d . . . . .
Ti24 Ti 0.33660(4) 0.52290(7) 0.54149(5) 0.0404(6) Uani 1 1 d . . . . .
Ti25 Ti 0.33688(3) 0.46432(7) 0.47479(5) 0.0305(5) Uani 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
C1 O1 1.354(15) . ?
C1 C2 1.368(18) . ?
C1 C6 1.453(18) . ?
C2 C3 1.366(17) . ?
C2 C81 1.534(16) . ?
C3 C4 1.403(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.437(18) . ?
C4 C7 1.530(19) . ?
C5 C6 1.381(17) . ?
C5 H5A 0.9500 . ?
C6 C88 1.477(17) . ?
C7 C9 1.52(2) . ?
C7 C10 1.54(2) . ?
C7 C8 1.59(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O2 1.363(14) . ?
C11 C12 1.385(18) . ?
C11 C16 1.432(18) . ?
C12 C13 1.386(17) . ?
C12 C81 1.486(16) . ?
C13 C14 1.413(17) . ?
C13 H13A 0.9500 . ?
C14 C15 1.398(18) . ?
C14 C17 1.578(19) . ?
C15 C16 1.398(17) . ?
C15 H15A 0.9500 . ?
C16 C82 1.498(17) . ?
C17 C19 1.541(9) . ?
C17 C18 1.541(9) . ?
C17 C20 1.543(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O3 1.345(13) . ?
C21 C22 1.397(15) . ?
C21 C26 1.422(16) . ?
C22 C23 1.417(16) . ?
C22 C83 1.526(15) . ?
C23 C24 1.385(18) . ?
C23 H23A 0.9500 . ?
C24 C25 1.334(18) . ?
C24 C27 1.62(2) . ?
C25 C26 1.361(16) . ?
C25 H25A 0.9500 . ?
C26 C82 1.516(16) . ?
C27 C30 1.534(9) . ?
C27 C28 1.545(9) . ?
C27 C29 1.551(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O4 1.341(11) . ?
C31 C36 1.379(14) . ?
C31 C32 1.406(14) . ?
C32 C33 1.368(14) . ?
C32 C84 1.507(14) . ?
C33 C34 1.399(15) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(15) . ?
C34 C37 1.564(16) . ?
C35 C36 1.391(14) . ?
C35 H35A 0.9500 . ?
C36 C83 1.522(14) . ?
C37 C40 1.486(17) . ?
C37 C38 1.520(17) . ?
C37 C39 1.541(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O5 1.356(11) . ?
C41 C42 1.379(14) . ?
C41 C46 1.406(14) . ?
C42 C43 1.379(14) . ?
C42 C85 1.537(14) . ?
C43 C44 1.413(15) . ?
C43 H43A 0.9500 . ?
C44 C45 1.380(14) . ?
C44 C47 1.534(16) . ?
C45 C46 1.363(13) . ?
C45 H45A 0.9500 . ?
C46 C84 1.507(14) . ?
C47 C48 1.40(2) . ?
C47 C50 1.46(2) . ?
C47 C49 1.480(19) . ?
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 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 O6 1.366(12) . ?
C51 C56 1.375(14) . ?
C51 C52 1.416(14) . ?
C52 C53 1.387(15) . ?
C52 C86 1.484(14) . ?
C53 C54 1.414(16) . ?
C53 H53A 0.9500 . ?
C54 C55 1.391(16) . ?
C54 C57 1.531(18) . ?
C55 C56 1.379(14) . ?
C55 H55A 0.9500 . ?
C56 C85 1.505(14) . ?
C57 C58 1.40(2) . ?
C57 C60 1.50(2) . ?
C57 C59 1.55(2) . ?
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 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 O7 1.341(11) . ?
C61 C62 1.378(14) . ?
C61 C66 1.413(15) . ?
C62 C63 1.402(15) . ?
C62 C86 1.520(14) . ?
C63 C64 1.364(16) . ?
C63 H63A 0.9500 . ?
C64 C65 1.379(17) . ?
C64 C67 1.646(18) . ?
C65 C66 1.355(15) . ?
C65 H65A 0.9500 . ?
C66 C87 1.515(15) . ?
C67 C69 1.537(9) . ?
C67 C68 1.540(9) . ?
C67 C70 1.543(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 O8 1.358(14) . ?
C71 C72 1.392(17) . ?
C71 C76 1.417(17) . ?
C72 C73 1.402(16) . ?
C72 C87 1.523(16) . ?
C73 C74 1.392(16) . ?
C73 H73 0.9500 . ?
C74 C75 1.388(16) . ?
C74 C77 1.605(19) . ?
C75 C76 1.390(16) . ?
C75 H75A 0.9500 . ?
C76 C88 1.429(15) . ?
C77 C79 1.525(9) . ?
C77 C78 1.541(9) . ?
C77 C80 1.552(9) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
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 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C91 O9 1.347(10) . ?
C91 C92 1.382(13) . ?
C91 C96 1.405(13) . ?
C92 C93 1.384(13) . ?
C92 C172 1.506(13) . ?
C93 C94 1.375(13) . ?
C93 H93A 0.9500 . ?
C94 C95 1.393(13) . ?
C94 C97 1.514(14) . ?
C95 C96 1.382(13) . ?
C95 H95A 0.9500 . ?
C96 C171 1.517(13) . ?
C97 C98 1.491(15) . ?
C97 C100 1.494(19) . ?
C97 C99 1.50(2) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 O10 1.342(11) . ?
C101 C106 1.378(13) . ?
C101 C102 1.420(14) . ?
C102 C103 1.364(13) . ?
C102 C173 1.496(14) . ?
C103 C104 1.401(14) . ?
C103 H10G 0.9500 . ?
C104 C105 1.397(13) . ?
C104 C107 1.561(14) . ?
C105 C106 1.355(13) . ?
C105 H10H 0.9500 . ?
C106 C172 1.540(13) . ?
C107 C108 1.510(14) . ?
C107 C110 1.523(15) . ?
C107 C109 1.585(16) . ?
C108 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.364(14) . ?
C111 O11 1.379(12) . ?
C111 C116 1.428(14) . ?
C112 C113 1.390(14) . ?
C112 C174 1.518(14) . ?
C113 C114 1.375(14) . ?
C113 H11D 0.9500 . ?
C114 C115 1.397(14) . ?
C114 C117 1.512(15) . ?
C115 C116 1.395(14) . ?
C115 H11E 0.9500 . ?
C116 C173 1.491(14) . ?
C117 C118 1.417(18) . ?
C117 C119 1.45(2) . ?
C117 C120 1.49(2) . ?
C118 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 O12 1.342(11) . ?
C121 C122 1.367(14) . ?
C121 C126 1.389(14) . ?
C122 C123 1.399(14) . ?
C122 C175 1.535(14) . ?
C123 C124 1.367(15) . ?
C123 H12D 0.9500 . ?
C124 C125 1.384(14) . ?
C124 C127 1.563(16) . ?
C125 C126 1.406(14) . ?
C125 H12E 0.9500 . ?
C126 C174 1.522(14) . ?
C127 C128 1.446(18) . ?
C127 C129 1.500(18) . ?
C127 C130 1.523(18) . ?
C128 H12F 0.9800 . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C129 H12J 0.9800 . ?
C129 H12K 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C130 H13D 0.9800 . ?
C131 O13 1.353(11) . ?
C131 C132 1.377(13) . ?
C131 C136 1.413(13) . ?
C132 C133 1.354(14) . ?
C132 C175 1.486(13) . ?
C133 C134 1.382(15) . ?
C133 H13E 0.9500 . ?
C134 C135 1.423(16) . ?
C134 C137 1.58(2) . ?
C135 C136 1.360(14) . ?
C135 H13F 0.9500 . ?
C136 C176 1.513(13) . ?
C137 C138 1.39(2) . ?
C137 C139 1.47(3) . ?
C137 C140 1.53(2) . ?
C138 H13G 0.9800 . ?
C138 H13H 0.9800 . ?
C138 H13I 0.9800 . ?
C139 H13J 0.9800 . ?
C139 H13K 0.9800 . ?
C139 H13L 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 O14 1.313(11) . ?
C141 C146 1.407(13) . ?
C141 C142 1.407(13) . ?
C142 C143 1.382(14) . ?
C142 C176 1.501(13) . ?
C143 C144 1.409(15) . ?
C143 H14D 0.9500 . ?
C144 C145 1.396(15) . ?
C144 C147 1.538(16) . ?
C145 C146 1.416(14) . ?
C145 H14E 0.9500 . ?
C146 C177 1.537(14) . ?
C147 C148 1.425(18) . ?
C147 C150 1.525(18) . ?
C147 C149 1.567(18) . ?
C148 H14F 0.9800 . ?
C148 H14G 0.9800 . ?
C148 H14H 0.9800 . ?
C149 H14I 0.9800 . ?
C149 H14J 0.9800 . ?
C149 H14K 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C150 H15D 0.9800 . ?
C151 O15 1.350(11) . ?
C151 C152 1.376(13) . ?
C151 C156 1.432(14) . ?
C152 C153 1.372(14) . ?
C152 C177 1.499(13) . ?
C153 C154 1.392(14) . ?
C153 H15E 0.9500 . ?
C154 C155 1.367(14) . ?
C154 C157 1.556(15) . ?
C155 C156 1.434(14) . ?
C155 H15F 0.9500 . ?
C156 C178 1.508(13) . ?
C157 C158 1.475(17) . ?
C157 C160 1.510(16) . ?
C157 C159 1.595(19) . ?
C158 H15G 0.9800 . ?
C158 H15H 0.9800 . ?
C158 H15I 0.9800 . ?
C159 H15J 0.9800 . ?
C159 H15K 0.9800 . ?
C159 H15L 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 O16 1.320(11) . ?
C161 C162 1.404(14) . ?
C161 C166 1.432(13) . ?
C162 C163 1.388(14) . ?
C162 C178 1.509(14) . ?
C163 C164 1.395(15) . ?
C163 H16D 0.9500 . ?
C164 C165 1.403(14) . ?
C164 C167 1.536(16) . ?
C165 C166 1.405(14) . ?
C165 H16E 0.9500 . ?
C166 C171 1.481(13) . ?
C167 C168 1.42(2) . ?
C167 C170 1.43(2) . ?
C167 C169 1.46(2) . ?
C168 H16F 0.9800 . ?
C168 H16G 0.9800 . ?
C168 H16H 0.9800 . ?
C169 H16I 0.9800 . ?
C169 H16J 0.9800 . ?
C169 H16K 0.9800 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9900 . ?
C171 H17E 0.9900 . ?
C172 H17F 0.9900 . ?
C172 H17R 0.9900 . ?
C173 H17G 0.9900 . ?
C173 H17H 0.9900 . ?
C174 H17I 0.9900 . ?
C174 H17J 0.9900 . ?
C175 H17K 0.9900 . ?
C175 H17S 0.9900 . ?
C176 H17L 0.9900 . ?
C176 H17M 0.9900 . ?
C177 H17N 0.9900 . ?
C177 H17O 0.9900 . ?
C178 H17P 0.9900 . ?
C178 H17Q 0.9900 . ?
C181 O35 1.487(11) . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C182 O40 1.490(17) . ?
C182 H18G 0.9800 . ?
C182 H18H 0.9800 . ?
C182 H18I 0.9800 . ?
C183 O42 1.331(18) . ?
C183 H18J 0.9800 . ?
C183 H18K 0.9800 . ?
C183 H18L 0.9800 . ?
C184 O38 1.474(12) . ?
C184 H18M 0.9800 . ?
C184 H18N 0.9800 . ?
C184 H18O 0.9800 . ?
C185 O31 1.417(11) . ?
C185 H18P 0.9800 . ?
C185 H18Q 0.9800 . ?
C185 H18R 0.9800 . ?
C186 O24 1.359(14) . ?
C186 H18S 0.9800 . ?
C186 H18T 0.9800 . ?
C186 H18U 0.9800 . ?
C187 O17 1.459(9) . ?
C187 H18V 0.9800 . ?
C187 H18W 0.9800 . ?
C187 H18X 0.9800 . ?
C188 O26 1.500(9) . ?
C188 H18Y 0.9800 . ?
C188 H18Z 0.9800 . ?
C188 H19D 0.9800 . ?
C189 O25 1.47(2) . ?
C189 H18$ 0.9800 . ?
C189 H19 0.9800 . ?
C189 H19W 0.9800 . ?
O1 Ti16 1.874(7) . ?
O2 Ti14 1.867(7) . ?
O3 Ti14 1.827(7) . ?
O4 Ti13 1.860(7) . ?
O5 Ti13 1.845(7) . ?
O6 Ti15 1.815(7) . ?
O7 Ti15 1.826(7) . ?
O8 Ti16 1.837(7) . ?
O9 Ti20 1.844(7) . ?
O10 Ti21 1.845(7) . ?
O11 Ti21 1.945(7) . ?
O12 Ti23 1.852(7) . ?
O13 Ti23 1.837(7) . ?
O14 Ti22 1.830(7) . ?
O15 Ti22 1.853(7) . ?
O16 Ti20 1.894(7) . ?
O17 Ti14 1.995(7) . ?
O17 Ti13 2.021(6) . ?
O18 Ti16 1.898(7) . ?
O18 Ti15 1.920(6) . ?
O19 Ti18 1.925(6) . ?
O19 Ti14 1.999(6) . ?
O19 Ti13 2.074(6) . ?
O20 Ti18 2.051(6) . ?
O20 Ti16 2.089(6) . ?
O20 Ti15 2.124(6) . ?
O21 Ti16 2.026(6) . ?
O21 Ti18 2.035(6) . ?
O21 Ti14 2.055(6) . ?
O21 Ti17 2.074(6) . ?
O22 Ti19 1.992(6) . ?
O22 Ti15 2.019(6) . ?
O22 Ti13 2.019(6) . ?
O22 Ti18 2.135(6) . ?
O23 Ti17 2.166(8) . ?
O24 Ti17 1.801(7) . ?
O25 Ti17 1.949(7) . ?
O25 Ti16 1.993(7) . ?
O26 Ti17 1.951(7) . ?
O26 Ti14 1.960(7) . ?
O27 Ti18 1.791(6) . ?
O27 Ti17 1.887(6) . ?
O28 Ti18 1.918(6) . ?
O28 Ti19 1.967(6) . ?
O28 Ti22 1.976(6) . ?
O29 Ti25 1.873(6) . ?
O29 Ti15 1.983(6) . ?
O29 Ti19 2.026(6) . ?
O30 Ti19 1.829(6) . ?
O30 Ti13 1.888(6) . ?
O31 Ti19 1.947(6) . ?
O31 Ti20 2.048(6) . ?
O32 Ti19 1.989(6) . ?
O32 Ti20 2.007(6) . ?
O32 Ti22 2.043(6) . ?
O32 Ti25 2.148(6) . ?
O33 Ti21 1.813(7) . ?
O33 Ti20 1.861(6) . ?
O34 Ti25 1.892(6) . ?
O34 Ti21 1.990(6) . ?
O34 Ti20 2.034(6) . ?
O35 Ti23 1.991(7) . ?
O35 Ti22 2.022(6) . ?
O36 Ti25 1.973(6) . ?
O36 Ti23 1.991(6) . ?
O36 Ti22 2.000(6) . ?
O37 Ti23 1.996(6) . ?
O37 Ti21 2.009(6) . ?
O37 Ti24 2.066(6) . ?
O37 Ti25 2.102(6) . ?
O38 Ti24 1.949(6) . ?
O38 Ti21 2.139(7) . ?
O39 Ti24 2.200(7) . ?
O40 Ti24 1.960(6) . ?
O40 Ti23 2.000(7) . ?
O41 Ti24 1.821(6) . ?
O41 Ti25 1.842(6) . ?
O42 Ti24 1.781(7) . ?
Ti13 Ti19 2.952(2) . ?
Ti13 Ti18 3.143(2) . ?
Ti13 Ti14 3.175(3) . ?
Ti14 Ti18 3.058(3) . ?
Ti14 Ti17 3.122(3) . ?
Ti15 Ti16 3.114(3) . ?
Ti15 Ti19 3.137(2) . ?
Ti15 Ti18 3.263(3) . ?
Ti16 Ti17 3.171(3) . ?
Ti16 Ti18 3.196(3) . ?
Ti17 Ti18 2.914(3) . ?
Ti18 Ti19 3.024(2) . ?
Ti19 Ti25 3.066(2) . ?
Ti19 Ti22 3.099(2) . ?
Ti19 Ti20 3.171(2) . ?
Ti20 Ti21 2.920(3) . ?
Ti20 Ti25 3.106(2) . ?
Ti21 Ti25 3.078(2) . ?
Ti21 Ti24 3.218(3) . ?
Ti22 Ti23 3.151(3) . ?
Ti22 Ti25 3.179(2) . ?
Ti23 Ti25 3.129(2) . ?
Ti23 Ti24 3.151(3) . ?
Ti24 Ti25 2.939(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 122.7(12) . . ?
O1 C1 C6 116.0(13) . . ?
C2 C1 C6 121.3(14) . . ?
C3 C2 C1 120.9(14) . . ?
C3 C2 C81 118.9(13) . . ?
C1 C2 C81 120.1(13) . . ?
C2 C3 C4 123.0(14) . . ?
C2 C3 H3A 118.5 . . ?
C4 C3 H3A 118.5 . . ?
C3 C4 C5 114.0(13) . . ?
C3 C4 C7 125.1(14) . . ?
C5 C4 C7 120.8(13) . . ?
C6 C5 C4 126.0(13) . . ?
C6 C5 H5A 117.0 . . ?
C4 C5 H5A 117.0 . . ?
C5 C6 C1 114.5(14) . . ?
C5 C6 C88 121.8(13) . . ?
C1 C6 C88 123.5(13) . . ?
C9 C7 C4 112.1(14) . . ?
C9 C7 C10 112.5(18) . . ?
C4 C7 C10 108.6(15) . . ?
C9 C7 C8 107.6(18) . . ?
C4 C7 C8 110.1(15) . . ?
C10 C7 C8 105.7(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C12 122.2(13) . . ?
O2 C11 C16 115.6(13) . . ?
C12 C11 C16 122.0(14) . . ?
C11 C12 C13 118.7(14) . . ?
C11 C12 C81 119.4(12) . . ?
C13 C12 C81 121.3(14) . . ?
C12 C13 C14 121.8(15) . . ?
C12 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C15 C14 C13 117.7(13) . . ?
C15 C14 C17 120.8(13) . . ?
C13 C14 C17 121.0(14) . . ?
C14 C15 C16 122.4(14) . . ?
C14 C15 H15A 118.8 . . ?
C16 C15 H15A 118.8 . . ?
C15 C16 C11 116.9(15) . . ?
C15 C16 C82 120.0(13) . . ?
C11 C16 C82 122.7(12) . . ?
C19 C17 C18 111.5(9) . . ?
C19 C17 C20 111.2(9) . . ?
C18 C17 C20 111.0(9) . . ?
C19 C17 C14 105.1(15) . . ?
C18 C17 C14 107.7(14) . . ?
C20 C17 C14 110.1(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C22 120.0(11) . . ?
O3 C21 C26 120.9(11) . . ?
C22 C21 C26 119.0(11) . . ?
C21 C22 C23 118.2(12) . . ?
C21 C22 C83 122.3(10) . . ?
C23 C22 C83 119.5(12) . . ?
C24 C23 C22 122.1(13) . . ?
C24 C23 H23A 119.0 . . ?
C22 C23 H23A 119.0 . . ?
C25 C24 C23 116.5(13) . . ?
C25 C24 C27 120.9(14) . . ?
C23 C24 C27 122.6(14) . . ?
C24 C25 C26 126.1(13) . . ?
C24 C25 H25A 117.0 . . ?
C26 C25 H25A 117.0 . . ?
C25 C26 C21 117.6(12) . . ?
C25 C26 C82 121.2(12) . . ?
C21 C26 C82 121.1(11) . . ?
C30 C27 C28 111.8(9) . . ?
C30 C27 C29 110.5(9) . . ?
C28 C27 C29 110.8(9) . . ?
C30 C27 C24 102.9(13) . . ?
C28 C27 C24 109.2(13) . . ?
C29 C27 C24 111.4(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C36 117.9(10) . . ?
O4 C31 C32 120.2(10) . . ?
C36 C31 C32 121.8(10) . . ?
C33 C32 C31 117.9(10) . . ?
C33 C32 C84 121.3(10) . . ?
C31 C32 C84 120.8(10) . . ?
C32 C33 C34 122.9(11) . . ?
C32 C33 H33A 118.6 . . ?
C34 C33 H33A 118.6 . . ?
C35 C34 C33 116.6(11) . . ?
C35 C34 C37 122.5(12) . . ?
C33 C34 C37 120.9(12) . . ?
C34 C35 C36 123.3(11) . . ?
C34 C35 H35A 118.4 . . ?
C36 C35 H35A 118.4 . . ?
C31 C36 C35 117.5(10) . . ?
C31 C36 C83 121.9(10) . . ?
C35 C36 C83 120.5(11) . . ?
C40 C37 C38 112.4(13) . . ?
C40 C37 C39 107.1(12) . . ?
C38 C37 C39 110.1(12) . . ?
C40 C37 C34 108.5(11) . . ?
C38 C37 C34 112.3(11) . . ?
C39 C37 C34 106.1(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 C42 121.3(11) . . ?
O5 C41 C46 119.7(10) . . ?
C42 C41 C46 119.0(10) . . ?
C43 C42 C41 120.7(10) . . ?
C43 C42 C85 118.6(10) . . ?
C41 C42 C85 120.7(10) . . ?
C42 C43 C44 120.9(11) . . ?
C42 C43 H43A 119.6 . . ?
C44 C43 H43A 119.6 . . ?
C45 C44 C43 116.8(10) . . ?
C45 C44 C47 123.2(12) . . ?
C43 C44 C47 120.0(12) . . ?
C46 C45 C44 123.2(10) . . ?
C46 C45 H45A 118.4 . . ?
C44 C45 H45A 118.4 . . ?
C45 C46 C41 119.3(10) . . ?
C45 C46 C84 120.8(10) . . ?
C41 C46 C84 120.0(10) . . ?
C48 C47 C50 104.2(17) . . ?
C48 C47 C49 108.2(15) . . ?
C50 C47 C49 108.6(15) . . ?
C48 C47 C44 114.6(13) . . ?
C50 C47 C44 109.3(12) . . ?
C49 C47 C44 111.6(13) . . ?
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 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O6 C51 C56 119.3(10) . . ?
O6 C51 C52 117.4(10) . . ?
C56 C51 C52 123.2(11) . . ?
C53 C52 C51 116.8(11) . . ?
C53 C52 C86 122.3(11) . . ?
C51 C52 C86 120.9(10) . . ?
C52 C53 C54 122.8(12) . . ?
C52 C53 H53A 118.6 . . ?
C54 C53 H53A 118.6 . . ?
C55 C54 C53 115.6(11) . . ?
C55 C54 C57 124.9(14) . . ?
C53 C54 C57 119.4(14) . . ?
C56 C55 C54 124.9(11) . . ?
C56 C55 H55A 117.5 . . ?
C54 C55 H55A 117.5 . . ?
C51 C56 C55 116.6(11) . . ?
C51 C56 C85 122.3(10) . . ?
C55 C56 C85 121.1(11) . . ?
C58 C57 C60 108.5(18) . . ?
C58 C57 C54 112.1(16) . . ?
C60 C57 C54 115.4(16) . . ?
C58 C57 C59 114.9(19) . . ?
C60 C57 C59 96.5(18) . . ?
C54 C57 C59 108.7(13) . . ?
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 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O7 C61 C62 120.2(11) . . ?
O7 C61 C66 118.4(10) . . ?
C62 C61 C66 121.3(10) . . ?
C61 C62 C63 117.8(10) . . ?
C61 C62 C86 121.9(10) . . ?
C63 C62 C86 120.2(11) . . ?
C64 C63 C62 122.3(11) . . ?
C64 C63 H63A 118.9 . . ?
C62 C63 H63A 118.9 . . ?
C63 C64 C65 117.4(11) . . ?
C63 C64 C67 118.1(13) . . ?
C65 C64 C67 124.1(12) . . ?
C66 C65 C64 124.1(11) . . ?
C66 C65 H65A 118.0 . . ?
C64 C65 H65A 118.0 . . ?
C65 C66 C61 117.0(11) . . ?
C65 C66 C87 123.9(11) . . ?
C61 C66 C87 118.9(11) . . ?
C69 C67 C68 111.4(9) . . ?
C69 C67 C70 110.9(9) . . ?
C68 C67 C70 111.3(9) . . ?
C69 C67 C64 112.9(12) . . ?
C68 C67 C64 102.3(16) . . ?
C70 C67 C64 107.6(14) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O8 C71 C72 120.1(11) . . ?
O8 C71 C76 118.2(11) . . ?
C72 C71 C76 121.6(13) . . ?
C71 C72 C73 120.6(12) . . ?
C71 C72 C87 122.9(12) . . ?
C73 C72 C87 116.3(11) . . ?
C74 C73 C72 118.7(12) . . ?
C74 C73 H73 120.6 . . ?
C72 C73 H73 120.6 . . ?
C75 C74 C73 119.4(12) . . ?
C75 C74 C77 116.6(12) . . ?
C73 C74 C77 123.8(12) . . ?
C74 C75 C76 123.9(12) . . ?
C74 C75 H75A 118.0 . . ?
C76 C75 H75A 118.0 . . ?
C75 C76 C71 115.6(12) . . ?
C75 C76 C88 120.4(12) . . ?
C71 C76 C88 124.0(12) . . ?
C79 C77 C78 112.6(9) . . ?
C79 C77 C80 111.8(9) . . ?
C78 C77 C80 110.3(9) . . ?
C79 C77 C74 108.7(13) . . ?
C78 C77 C74 105.0(13) . . ?
C80 C77 C74 108.1(13) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C12 C81 C2 112.8(10) . . ?
C12 C81 H81A 109.0 . . ?
C2 C81 H81A 109.0 . . ?
C12 C81 H81B 109.0 . . ?
C2 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
C16 C82 C26 113.0(11) . . ?
C16 C82 H82A 109.0 . . ?
C26 C82 H82A 109.0 . . ?
C16 C82 H82B 109.0 . . ?
C26 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
C36 C83 C22 115.4(9) . . ?
C36 C83 H83A 108.4 . . ?
C22 C83 H83A 108.4 . . ?
C36 C83 H83B 108.4 . . ?
C22 C83 H83B 108.4 . . ?
H83A C83 H83B 107.5 . . ?
C46 C84 C32 113.5(9) . . ?
C46 C84 H84A 108.9 . . ?
C32 C84 H84A 108.9 . . ?
C46 C84 H84B 108.9 . . ?
C32 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
C56 C85 C42 113.2(8) . . ?
C56 C85 H85A 108.9 . . ?
C42 C85 H85A 108.9 . . ?
C56 C85 H85B 108.9 . . ?
C42 C85 H85B 108.9 . . ?
H85A C85 H85B 107.7 . . ?
C52 C86 C62 111.5(9) . . ?
C52 C86 H86A 109.3 . . ?
C62 C86 H86A 109.3 . . ?
C52 C86 H86B 109.3 . . ?
C62 C86 H86B 109.3 . . ?
H86A C86 H86B 108.0 . . ?
C66 C87 C72 114.8(11) . . ?
C66 C87 H87A 108.6 . . ?
C72 C87 H87A 108.6 . . ?
C66 C87 H87B 108.6 . . ?
C72 C87 H87B 108.6 . . ?
H87A C87 H87B 107.6 . . ?
C76 C88 C6 115.0(12) . . ?
C76 C88 H88A 108.5 . . ?
C6 C88 H88A 108.5 . . ?
C76 C88 H88B 108.5 . . ?
C6 C88 H88B 108.5 . . ?
H88A C88 H88B 107.5 . . ?
O9 C91 C92 119.3(9) . . ?
O9 C91 C96 119.3(9) . . ?
C92 C91 C96 121.4(9) . . ?
C91 C92 C93 117.4(9) . . ?
C91 C92 C172 120.6(9) . . ?
C93 C92 C172 121.8(9) . . ?
C94 C93 C92 124.0(9) . . ?
C94 C93 H93A 118.0 . . ?
C92 C93 H93A 118.0 . . ?
C93 C94 C95 116.6(9) . . ?
C93 C94 C97 122.7(10) . . ?
C95 C94 C97 120.7(10) . . ?
C96 C95 C94 122.7(9) . . ?
C96 C95 H95A 118.7 . . ?
C94 C95 H95A 118.7 . . ?
C95 C96 C91 117.8(9) . . ?
C95 C96 C171 120.9(9) . . ?
C91 C96 C171 121.3(10) . . ?
C98 C97 C100 105.3(11) . . ?
C98 C97 C99 108.9(12) . . ?
C100 C97 C99 108.9(14) . . ?
C98 C97 C94 113.0(10) . . ?
C100 C97 C94 109.7(11) . . ?
C99 C97 C94 110.8(11) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10D 109.5 . . ?
C97 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C97 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
O10 C101 C106 119.9(10) . . ?
O10 C101 C102 120.2(10) . . ?
C106 C101 C102 119.9(10) . . ?
C103 C102 C101 118.1(10) . . ?
C103 C102 C173 122.8(10) . . ?
C101 C102 C173 119.1(9) . . ?
C102 C103 C104 122.9(10) . . ?
C102 C103 H10G 118.6 . . ?
C104 C103 H10G 118.6 . . ?
C105 C104 C103 116.6(9) . . ?
C105 C104 C107 122.0(10) . . ?
C103 C104 C107 121.3(10) . . ?
C106 C105 C104 122.2(9) . . ?
C106 C105 H10H 118.9 . . ?
C104 C105 H10H 118.9 . . ?
C105 C106 C101 120.3(10) . . ?
C105 C106 C172 119.9(9) . . ?
C101 C106 C172 119.8(9) . . ?
C108 C107 C110 111.6(11) . . ?
C108 C107 C104 110.8(9) . . ?
C110 C107 C104 110.7(9) . . ?
C108 C107 C109 109.4(9) . . ?
C110 C107 C109 108.2(10) . . ?
C104 C107 C109 106.1(9) . . ?
C107 C108 H10I 109.5 . . ?
C107 C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C107 C108 H10K 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C107 C109 H10L 109.5 . . ?
C107 C109 H10M 109.5 . . ?
H10L C109 H10M 109.5 . . ?
C107 C109 H10N 109.5 . . ?
H10L C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 O11 120.5(10) . . ?
C112 C111 C116 121.1(10) . . ?
O11 C111 C116 118.3(10) . . ?
C111 C112 C113 118.4(10) . . ?
C111 C112 C174 119.0(10) . . ?
C113 C112 C174 122.6(10) . . ?
C114 C113 C112 124.2(11) . . ?
C114 C113 H11D 117.9 . . ?
C112 C113 H11D 117.9 . . ?
C113 C114 C115 115.9(10) . . ?
C113 C114 C117 122.2(11) . . ?
C115 C114 C117 121.8(11) . . ?
C116 C115 C114 123.2(10) . . ?
C116 C115 H11E 118.4 . . ?
C114 C115 H11E 118.4 . . ?
C115 C116 C111 117.1(11) . . ?
C115 C116 C173 121.0(10) . . ?
C111 C116 C173 121.9(10) . . ?
C118 C117 C119 104.1(14) . . ?
C118 C117 C120 108.8(15) . . ?
C119 C117 C120 104.9(16) . . ?
C118 C117 C114 115.9(11) . . ?
C119 C117 C114 108.6(11) . . ?
C120 C117 C114 113.5(11) . . ?
C117 C118 H11F 109.5 . . ?
C117 C118 H11G 109.5 . . ?
H11F C118 H11G 109.5 . . ?
C117 C118 H11H 109.5 . . ?
H11F C118 H11H 109.5 . . ?
H11G C118 H11H 109.5 . . ?
C117 C119 H11I 109.5 . . ?
C117 C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
C117 C119 H11K 109.5 . . ?
H11I C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O12 C121 C122 120.7(10) . . ?
O12 C121 C126 117.9(10) . . ?
C122 C121 C126 121.3(10) . . ?
C121 C122 C123 119.1(11) . . ?
C121 C122 C175 121.0(10) . . ?
C123 C122 C175 119.7(11) . . ?
C124 C123 C122 122.2(10) . . ?
C124 C123 H12D 118.9 . . ?
C122 C123 H12D 118.9 . . ?
C123 C124 C125 117.0(10) . . ?
C123 C124 C127 123.6(11) . . ?
C125 C124 C127 119.4(12) . . ?
C124 C125 C126 123.1(11) . . ?
C124 C125 H12E 118.4 . . ?
C126 C125 H12E 118.4 . . ?
C121 C126 C125 117.1(10) . . ?
C121 C126 C174 122.4(10) . . ?
C125 C126 C174 120.5(11) . . ?
C128 C127 C129 113.0(13) . . ?
C128 C127 C130 105.9(15) . . ?
C129 C127 C130 109.6(14) . . ?
C128 C127 C124 112.0(12) . . ?
C129 C127 C124 108.1(11) . . ?
C130 C127 C124 108.2(11) . . ?
C127 C128 H12F 109.5 . . ?
C127 C128 H12G 109.5 . . ?
H12F C128 H12G 109.5 . . ?
C127 C128 H12H 109.5 . . ?
H12F C128 H12H 109.5 . . ?
H12G C128 H12H 109.5 . . ?
C127 C129 H12I 109.5 . . ?
C127 C129 H12J 109.5 . . ?
H12I C129 H12J 109.5 . . ?
C127 C129 H12K 109.5 . . ?
H12I C129 H12K 109.5 . . ?
H12J C129 H12K 109.5 . . ?
C127 C130 H13B 109.5 . . ?
C127 C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C127 C130 H13D 109.5 . . ?
H13B C130 H13D 109.5 . . ?
H13C C130 H13D 109.5 . . ?
O13 C131 C132 121.1(9) . . ?
O13 C131 C136 117.1(9) . . ?
C132 C131 C136 121.7(9) . . ?
C133 C132 C131 118.7(10) . . ?
C133 C132 C175 119.0(10) . . ?
C131 C132 C175 122.1(9) . . ?
C132 C133 C134 123.0(11) . . ?
C132 C133 H13E 118.5 . . ?
C134 C133 H13E 118.5 . . ?
C133 C134 C135 116.9(11) . . ?
C133 C134 C137 121.8(13) . . ?
C135 C134 C137 121.1(13) . . ?
C136 C135 C134 122.0(11) . . ?
C136 C135 H13F 119.0 . . ?
C134 C135 H13F 119.0 . . ?
C135 C136 C131 117.6(10) . . ?
C135 C136 C176 120.7(10) . . ?
C131 C136 C176 121.6(9) . . ?
C138 C137 C139 104(2) . . ?
C138 C137 C140 121.8(18) . . ?
C139 C137 C140 90.1(17) . . ?
C138 C137 C134 118.0(16) . . ?
C139 C137 C134 107.5(17) . . ?
C140 C137 C134 110.3(15) . . ?
C137 C138 H13G 109.5 . . ?
C137 C138 H13H 109.5 . . ?
H13G C138 H13H 109.5 . . ?
C137 C138 H13I 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C137 C139 H13J 109.5 . . ?
C137 C139 H13K 109.5 . . ?
H13J C139 H13K 109.5 . . ?
C137 C139 H13L 109.5 . . ?
H13J C139 H13L 109.5 . . ?
H13K C139 H13L 109.5 . . ?
C137 C140 H14A 109.5 . . ?
C137 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C137 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
O14 C141 C146 121.2(10) . . ?
O14 C141 C142 119.5(10) . . ?
C146 C141 C142 119.3(10) . . ?
C143 C142 C141 119.4(10) . . ?
C143 C142 C176 119.6(10) . . ?
C141 C142 C176 121.0(9) . . ?
C142 C143 C144 122.7(10) . . ?
C142 C143 H14D 118.6 . . ?
C144 C143 H14D 118.6 . . ?
C145 C144 C143 117.7(10) . . ?
C145 C144 C147 120.6(12) . . ?
C143 C144 C147 121.5(12) . . ?
C144 C145 C146 120.6(10) . . ?
C144 C145 H14E 119.7 . . ?
C146 C145 H14E 119.7 . . ?
C141 C146 C145 120.2(10) . . ?
C141 C146 C177 120.9(10) . . ?
C145 C146 C177 118.7(10) . . ?
C148 C147 C150 113.8(13) . . ?
C148 C147 C144 112.7(12) . . ?
C150 C147 C144 111.9(11) . . ?
C148 C147 C149 105.9(14) . . ?
C150 C147 C149 103.1(12) . . ?
C144 C147 C149 108.8(11) . . ?
C147 C148 H14F 109.5 . . ?
C147 C148 H14G 109.5 . . ?
H14F C148 H14G 109.5 . . ?
C147 C148 H14H 109.5 . . ?
H14F C148 H14H 109.5 . . ?
H14G C148 H14H 109.5 . . ?
C147 C149 H14I 109.5 . . ?
C147 C149 H14J 109.5 . . ?
H14I C149 H14J 109.5 . . ?
C147 C149 H14K 109.5 . . ?
H14I C149 H14K 109.5 . . ?
H14J C149 H14K 109.5 . . ?
C147 C150 H15B 109.5 . . ?
C147 C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C147 C150 H15D 109.5 . . ?
H15B C150 H15D 109.5 . . ?
H15C C150 H15D 109.5 . . ?
O15 C151 C152 119.6(9) . . ?
O15 C151 C156 118.4(9) . . ?
C152 C151 C156 122.0(10) . . ?
C153 C152 C151 118.0(10) . . ?
C153 C152 C177 121.1(10) . . ?
C151 C152 C177 120.8(10) . . ?
C152 C153 C154 123.7(10) . . ?
C152 C153 H15E 118.2 . . ?
C154 C153 H15E 118.2 . . ?
C155 C154 C153 118.1(10) . . ?
C155 C154 C157 120.1(11) . . ?
C153 C154 C157 121.8(11) . . ?
C154 C155 C156 121.9(10) . . ?
C154 C155 H15F 119.1 . . ?
C156 C155 H15F 119.1 . . ?
C151 C156 C155 116.2(10) . . ?
C151 C156 C178 122.3(10) . . ?
C155 C156 C178 121.5(9) . . ?
C158 C157 C160 115.3(13) . . ?
C158 C157 C154 110.9(11) . . ?
C160 C157 C154 113.8(10) . . ?
C158 C157 C159 105.1(13) . . ?
C160 C157 C159 103.6(12) . . ?
C154 C157 C159 106.9(10) . . ?
C157 C158 H15G 109.5 . . ?
C157 C158 H15H 109.5 . . ?
H15G C158 H15H 109.5 . . ?
C157 C158 H15I 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C157 C159 H15J 109.5 . . ?
C157 C159 H15K 109.5 . . ?
H15J C159 H15K 109.5 . . ?
C157 C159 H15L 109.5 . . ?
H15J C159 H15L 109.5 . . ?
H15K C159 H15L 109.5 . . ?
C157 C160 H16A 109.5 . . ?
C157 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C157 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
O16 C161 C162 119.6(10) . . ?
O16 C161 C166 119.7(9) . . ?
C162 C161 C166 120.8(10) . . ?
C163 C162 C161 118.8(10) . . ?
C163 C162 C178 121.3(10) . . ?
C161 C162 C178 119.9(10) . . ?
C162 C163 C164 123.1(10) . . ?
C162 C163 H16D 118.4 . . ?
C164 C163 H16D 118.4 . . ?
C163 C164 C165 117.0(10) . . ?
C163 C164 C167 122.4(11) . . ?
C165 C164 C167 120.4(12) . . ?
C164 C165 C166 123.1(10) . . ?
C164 C165 H16E 118.4 . . ?
C166 C165 H16E 118.4 . . ?
C165 C166 C161 117.2(10) . . ?
C165 C166 C171 120.4(10) . . ?
C161 C166 C171 122.4(9) . . ?
C168 C167 C170 122.4(19) . . ?
C168 C167 C169 100.6(15) . . ?
C170 C167 C169 101.4(16) . . ?
C168 C167 C164 109.4(14) . . ?
C170 C167 C164 111.3(12) . . ?
C169 C167 C164 110.3(13) . . ?
C167 C168 H16F 109.5 . . ?
C167 C168 H16G 109.5 . . ?
H16F C168 H16G 109.5 . . ?
C167 C168 H16H 109.5 . . ?
H16F C168 H16H 109.5 . . ?
H16G C168 H16H 109.5 . . ?
C167 C169 H16I 109.5 . . ?
C167 C169 H16J 109.5 . . ?
H16I C169 H16J 109.5 . . ?
C167 C169 H16K 109.5 . . ?
H16I C169 H16K 109.5 . . ?
H16J C169 H16K 109.5 . . ?
C167 C170 H17A 109.5 . . ?
C167 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C167 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C166 C171 C96 113.8(8) . . ?
C166 C171 H17D 108.8 . . ?
C96 C171 H17D 108.8 . . ?
C166 C171 H17E 108.8 . . ?
C96 C171 H17E 108.8 . . ?
H17D C171 H17E 107.7 . . ?
C92 C172 C106 117.5(8) . . ?
C92 C172 H17F 107.9 . . ?
C106 C172 H17F 107.9 . . ?
C92 C172 H17R 107.9 . . ?
C106 C172 H17R 107.9 . . ?
H17F C172 H17R 107.2 . . ?
C116 C173 C102 115.2(9) . . ?
C116 C173 H17G 108.5 . . ?
C102 C173 H17G 108.5 . . ?
C116 C173 H17H 108.5 . . ?
C102 C173 H17H 108.5 . . ?
H17G C173 H17H 107.5 . . ?
C112 C174 C126 115.0(8) . . ?
C112 C174 H17I 108.5 . . ?
C126 C174 H17I 108.5 . . ?
C112 C174 H17J 108.5 . . ?
C126 C174 H17J 108.5 . . ?
H17I C174 H17J 107.5 . . ?
C132 C175 C122 117.0(9) . . ?
C132 C175 H17K 108.1 . . ?
C122 C175 H17K 108.1 . . ?
C132 C175 H17S 108.1 . . ?
C122 C175 H17S 108.1 . . ?
H17K C175 H17S 107.3 . . ?
C142 C176 C136 113.4(8) . . ?
C142 C176 H17L 108.9 . . ?
C136 C176 H17L 108.9 . . ?
C142 C176 H17M 108.9 . . ?
C136 C176 H17M 108.9 . . ?
H17L C176 H17M 107.7 . . ?
C152 C177 C146 114.1(8) . . ?
C152 C177 H17N 108.7 . . ?
C146 C177 H17N 108.7 . . ?
C152 C177 H17O 108.7 . . ?
C146 C177 H17O 108.7 . . ?
H17N C177 H17O 107.6 . . ?
C156 C178 C162 113.6(8) . . ?
C156 C178 H17P 108.8 . . ?
C162 C178 H17P 108.8 . . ?
C156 C178 H17Q 108.8 . . ?
C162 C178 H17Q 108.8 . . ?
H17P C178 H17Q 107.7 . . ?
O35 C181 H18D 109.5 . . ?
O35 C181 H18E 109.5 . . ?
H18D C181 H18E 109.5 . . ?
O35 C181 H18F 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
O40 C182 H18G 109.5 . . ?
O40 C182 H18H 109.5 . . ?
H18G C182 H18H 109.5 . . ?
O40 C182 H18I 109.5 . . ?
H18G C182 H18I 109.5 . . ?
H18H C182 H18I 109.5 . . ?
O42 C183 H18J 109.5 . . ?
O42 C183 H18K 109.5 . . ?
H18J C183 H18K 109.5 . . ?
O42 C183 H18L 109.5 . . ?
H18J C183 H18L 109.5 . . ?
H18K C183 H18L 109.5 . . ?
O38 C184 H18M 109.5 . . ?
O38 C184 H18N 109.5 . . ?
H18M C184 H18N 109.5 . . ?
O38 C184 H18O 109.5 . . ?
H18M C184 H18O 109.5 . . ?
H18N C184 H18O 109.5 . . ?
O31 C185 H18P 109.5 . . ?
O31 C185 H18Q 109.5 . . ?
H18P C185 H18Q 109.5 . . ?
O31 C185 H18R 109.5 . . ?
H18P C185 H18R 109.5 . . ?
H18Q C185 H18R 109.5 . . ?
O24 C186 H18S 109.5 . . ?
O24 C186 H18T 109.5 . . ?
H18S C186 H18T 109.5 . . ?
O24 C186 H18U 109.5 . . ?
H18S C186 H18U 109.5 . . ?
H18T C186 H18U 109.5 . . ?
O17 C187 H18V 109.5 . . ?
O17 C187 H18W 109.5 . . ?
H18V C187 H18W 109.5 . . ?
O17 C187 H18X 109.5 . . ?
H18V C187 H18X 109.5 . . ?
H18W C187 H18X 109.5 . . ?
O26 C188 H18Y 109.5 . . ?
O26 C188 H18Z 109.5 . . ?
H18Y C188 H18Z 109.5 . . ?
O26 C188 H19D 109.5 . . ?
H18Y C188 H19D 109.5 . . ?
H18Z C188 H19D 109.5 . . ?
O25 C189 H18$ 109.5 . . ?
O25 C189 H19 109.5 . . ?
H18$ C189 H19 109.5 . . ?
O25 C189 H19W 109.5 . . ?
H18$ C189 H19W 109.5 . . ?
H19 C189 H19W 109.5 . . ?
C1 O1 Ti16 136.7(8) . . ?
C11 O2 Ti14 148.0(8) . . ?
C21 O3 Ti14 155.4(8) . . ?
C31 O4 Ti13 159.5(7) . . ?
C41 O5 Ti13 142.5(6) . . ?
C51 O6 Ti15 146.2(6) . . ?
C61 O7 Ti15 158.8(7) . . ?
C71 O8 Ti16 159.6(8) . . ?
C91 O9 Ti20 164.4(6) . . ?
C101 O10 Ti21 164.1(7) . . ?
C111 O11 Ti21 127.8(6) . . ?
C121 O12 Ti23 151.0(6) . . ?
C131 O13 Ti23 157.2(6) . . ?
C141 O14 Ti22 158.2(7) . . ?
C151 O15 Ti22 148.2(6) . . ?
C161 O16 Ti20 136.4(6) . . ?
C187 O17 Ti14 117.3(9) . . ?
C187 O17 Ti13 115.6(9) . . ?
Ti14 O17 Ti13 104.5(3) . . ?
Ti16 O18 Ti15 109.3(3) . . ?
Ti18 O19 Ti14 102.4(3) . . ?
Ti18 O19 Ti13 103.6(3) . . ?
Ti14 O19 Ti13 102.4(3) . . ?
Ti18 O20 Ti16 101.1(3) . . ?
Ti18 O20 Ti15 102.8(3) . . ?
Ti16 O20 Ti15 95.3(3) . . ?
Ti16 O21 Ti18 103.8(3) . . ?
Ti16 O21 Ti14 151.3(3) . . ?
Ti18 O21 Ti14 96.8(3) . . ?
Ti16 O21 Ti17 101.3(3) . . ?
Ti18 O21 Ti17 90.3(3) . . ?
Ti14 O21 Ti17 98.2(3) . . ?
Ti19 O22 Ti15 102.9(3) . . ?
Ti19 O22 Ti13 94.7(2) . . ?
Ti15 O22 Ti13 150.7(3) . . ?
Ti19 O22 Ti18 94.2(2) . . ?
Ti15 O22 Ti18 103.5(3) . . ?
Ti13 O22 Ti18 98.3(2) . . ?
C186 O24 Ti17 135.2(7) . . ?
C189 O25 Ti17 129.2(13) . . ?
C189 O25 Ti16 121.5(12) . . ?
Ti17 O25 Ti16 107.1(3) . . ?
C188 O26 Ti17 118.5(9) . . ?
C188 O26 Ti14 121.5(9) . . ?
Ti17 O26 Ti14 105.9(3) . . ?
Ti18 O27 Ti17 104.7(3) . . ?
Ti18 O28 Ti19 102.2(3) . . ?
Ti18 O28 Ti22 149.2(3) . . ?
Ti19 O28 Ti22 103.6(3) . . ?
Ti25 O29 Ti15 150.5(4) . . ?
Ti25 O29 Ti19 103.6(3) . . ?
Ti15 O29 Ti19 103.0(3) . . ?
Ti19 O30 Ti13 105.2(3) . . ?
C185 O31 Ti19 124.9(6) . . ?
C185 O31 Ti20 127.9(6) . . ?
Ti19 O31 Ti20 105.0(3) . . ?
Ti19 O32 Ti20 105.0(3) . . ?
Ti19 O32 Ti22 100.4(3) . . ?
Ti20 O32 Ti22 148.7(3) . . ?
Ti19 O32 Ti25 95.6(2) . . ?
Ti20 O32 Ti25 96.7(2) . . ?
Ti22 O32 Ti25 98.7(2) . . ?
Ti21 O33 Ti20 105.3(3) . . ?
Ti25 O34 Ti21 104.9(3) . . ?
Ti25 O34 Ti20 104.5(3) . . ?
Ti21 O34 Ti20 93.0(3) . . ?
C181 O35 Ti23 121.5(6) . . ?
C181 O35 Ti22 121.2(6) . . ?
Ti23 O35 Ti22 103.5(3) . . ?
Ti25 O36 Ti23 104.2(3) . . ?
Ti25 O36 Ti22 106.3(3) . . ?
Ti23 O36 Ti22 104.3(3) . . ?
Ti23 O37 Ti21 149.1(3) . . ?
Ti23 O37 Ti24 101.7(3) . . ?
Ti21 O37 Ti24 104.3(3) . . ?
Ti23 O37 Ti25 99.5(3) . . ?
Ti21 O37 Ti25 97.0(2) . . ?
Ti24 O37 Ti25 89.7(2) . . ?
C184 O38 Ti24 119.8(6) . . ?
C184 O38 Ti21 121.1(6) . . ?
Ti24 O38 Ti21 103.8(3) . . ?
C182 O40 Ti24 119.4(8) . . ?
C182 O40 Ti23 129.2(9) . . ?
Ti24 O40 Ti23 105.4(3) . . ?
Ti24 O41 Ti25 106.7(3) . . ?
C183 O42 Ti24 138.0(10) . . ?
O5 Ti13 O4 96.5(3) . . ?
O5 Ti13 O30 100.3(3) . . ?
O4 Ti13 O30 95.1(3) . . ?
O5 Ti13 O22 88.4(3) . . ?
O4 Ti13 O22 172.9(3) . . ?
O30 Ti13 O22 78.9(2) . . ?
O5 Ti13 O17 90.5(3) . . ?
O4 Ti13 O17 92.5(3) . . ?
O30 Ti13 O17 165.9(3) . . ?
O22 Ti13 O17 92.6(3) . . ?
O5 Ti13 O19 159.9(3) . . ?
O4 Ti13 O19 98.0(3) . . ?
O30 Ti13 O19 92.2(3) . . ?
O22 Ti13 O19 78.6(2) . . ?
O17 Ti13 O19 75.1(3) . . ?
O5 Ti13 Ti19 93.5(2) . . ?
O4 Ti13 Ti19 131.8(2) . . ?
O30 Ti13 Ti19 36.73(18) . . ?
O22 Ti13 Ti19 42.27(16) . . ?
O17 Ti13 Ti19 134.4(2) . . ?
O19 Ti13 Ti19 87.16(17) . . ?
O5 Ti13 Ti18 129.5(2) . . ?
O4 Ti13 Ti18 133.8(2) . . ?
O30 Ti13 Ti18 82.47(19) . . ?
O22 Ti13 Ti18 42.23(17) . . ?
O17 Ti13 Ti18 83.69(19) . . ?
O19 Ti13 Ti18 36.53(17) . . ?
Ti19 Ti13 Ti18 59.39(6) . . ?
O5 Ti13 Ti14 127.6(2) . . ?
O4 Ti13 Ti14 92.7(2) . . ?
O30 Ti13 Ti14 130.1(2) . . ?
O22 Ti13 Ti14 88.47(17) . . ?
O17 Ti13 Ti14 37.47(19) . . ?
O19 Ti13 Ti14 37.95(17) . . ?
Ti19 Ti13 Ti14 117.28(7) . . ?
Ti18 Ti13 Ti14 57.90(6) . . ?
O3 Ti14 O2 95.4(3) . . ?
O3 Ti14 O26 92.7(3) . . ?
O2 Ti14 O26 98.2(3) . . ?
O3 Ti14 O17 96.8(3) . . ?
O2 Ti14 O17 90.8(3) . . ?
O26 Ti14 O17 166.2(3) . . ?
O3 Ti14 O19 97.7(3) . . ?
O2 Ti14 O19 163.2(3) . . ?
O26 Ti14 O19 91.5(3) . . ?
O17 Ti14 O19 77.3(3) . . ?
O3 Ti14 O21 169.9(3) . . ?
O2 Ti14 O21 89.7(3) . . ?
O26 Ti14 O21 78.0(3) . . ?
O17 Ti14 O21 91.8(3) . . ?
O19 Ti14 O21 79.0(2) . . ?
O3 Ti14 Ti18 133.7(2) . . ?
O2 Ti14 Ti18 130.8(2) . . ?
O26 Ti14 Ti18 79.8(2) . . ?
O17 Ti14 Ti18 86.4(2) . . ?
O19 Ti14 Ti18 37.92(17) . . ?
O21 Ti14 Ti18 41.35(17) . . ?
O3 Ti14 Ti17 129.6(2) . . ?
O2 Ti14 Ti17 93.3(2) . . ?
O26 Ti14 Ti17 36.9(2) . . ?
O17 Ti14 Ti17 132.6(2) . . ?
O19 Ti14 Ti17 86.33(18) . . ?
O21 Ti14 Ti17 41.11(18) . . ?
Ti18 Ti14 Ti17 56.26(6) . . ?
O3 Ti14 Ti13 95.1(2) . . ?
O2 Ti14 Ti13 128.7(2) . . ?
O26 Ti14 Ti13 131.1(2) . . ?
O17 Ti14 Ti13 38.03(19) . . ?
O19 Ti14 Ti13 39.64(18) . . ?
O21 Ti14 Ti13 88.32(17) . . ?
Ti18 Ti14 Ti13 60.53(6) . . ?
Ti17 Ti14 Ti13 116.77(7) . . ?
O6 Ti15 O7 96.7(3) . . ?
O6 Ti15 O18 94.5(3) . . ?
O7 Ti15 O18 97.6(3) . . ?
O6 Ti15 O29 98.5(3) . . ?
O7 Ti15 O29 92.3(3) . . ?
O18 Ti15 O29 162.6(3) . . ?
O6 Ti15 O22 89.6(3) . . ?
O7 Ti15 O22 168.2(3) . . ?
O18 Ti15 O22 91.8(3) . . ?
O29 Ti15 O22 76.9(2) . . ?
O6 Ti15 O20 163.7(3) . . ?
O7 Ti15 O20 97.9(3) . . ?
O18 Ti15 O20 76.4(3) . . ?
O29 Ti15 O20 88.1(2) . . ?
O22 Ti15 O20 77.3(2) . . ?
O6 Ti15 Ti16 129.5(2) . . ?
O7 Ti15 Ti16 94.8(2) . . ?
O18 Ti15 Ti16 35.11(19) . . ?
O29 Ti15 Ti16 130.02(19) . . ?
O22 Ti15 Ti16 88.81(17) . . ?
O20 Ti15 Ti16 41.91(16) . . ?
O6 Ti15 Ti19 91.1(2) . . ?
O7 Ti15 Ti19 131.3(2) . . ?
O18 Ti15 Ti19 129.7(2) . . ?
O29 Ti15 Ti19 39.00(17) . . ?
O22 Ti15 Ti19 38.26(16) . . ?
O20 Ti15 Ti19 84.65(17) . . ?
Ti16 Ti15 Ti19 116.44(7) . . ?
O6 Ti15 Ti18 128.4(2) . . ?
O7 Ti15 Ti18 134.8(2) . . ?
O18 Ti15 Ti18 82.3(2) . . ?
O29 Ti15 Ti18 80.58(18) . . ?
O22 Ti15 Ti18 39.51(17) . . ?
O20 Ti15 Ti18 37.80(16) . . ?
Ti16 Ti15 Ti18 60.09(6) . . ?
Ti19 Ti15 Ti18 56.36(5) . . ?
O8 Ti16 O1 97.5(3) . . ?
O8 Ti16 O18 96.6(3) . . ?
O1 Ti16 O18 97.2(3) . . ?
O8 Ti16 O25 92.8(3) . . ?
O1 Ti16 O25 95.3(3) . . ?
O18 Ti16 O25 163.2(3) . . ?
O8 Ti16 O21 167.0(3) . . ?
O1 Ti16 O21 89.9(3) . . ?
O18 Ti16 O21 93.1(3) . . ?
O25 Ti16 O21 75.8(3) . . ?
O8 Ti16 O20 96.3(3) . . ?
O1 Ti16 O20 165.8(3) . . ?
O18 Ti16 O20 77.8(3) . . ?
O25 Ti16 O20 87.4(3) . . ?
O21 Ti16 O20 77.2(2) . . ?
O8 Ti16 Ti15 93.1(2) . . ?
O1 Ti16 Ti15 132.7(3) . . ?
O18 Ti16 Ti15 35.59(19) . . ?
O25 Ti16 Ti15 130.2(2) . . ?
O21 Ti16 Ti15 89.69(18) . . ?
O20 Ti16 Ti15 42.78(17) . . ?
O8 Ti16 Ti17 128.7(2) . . ?
O1 Ti16 Ti17 91.5(3) . . ?
O18 Ti16 Ti17 132.2(2) . . ?
O25 Ti16 Ti17 35.96(19) . . ?
O21 Ti16 Ti17 39.89(18) . . ?
O20 Ti16 Ti17 82.54(18) . . ?
Ti15 Ti16 Ti17 116.66(8) . . ?
O8 Ti16 Ti18 134.2(2) . . ?
O1 Ti16 Ti18 127.9(2) . . ?
O18 Ti16 Ti18 84.6(2) . . ?
O25 Ti16 Ti18 78.9(2) . . ?
O21 Ti16 Ti18 38.20(17) . . ?
O20 Ti16 Ti18 39.03(16) . . ?
Ti15 Ti16 Ti18 62.26(6) . . ?
Ti17 Ti16 Ti18 54.47(6) . . ?
O24 Ti17 O27 94.0(3) . . ?
O24 Ti17 O25 103.8(3) . . ?
O27 Ti17 O25 96.9(3) . . ?
O24 Ti17 O26 104.2(3) . . ?
O27 Ti17 O26 93.0(3) . . ?
O25 Ti17 O26 149.6(3) . . ?
O24 Ti17 O21 174.5(3) . . ?
O27 Ti17 O21 80.8(3) . . ?
O25 Ti17 O21 75.6(3) . . ?
O26 Ti17 O21 77.7(3) . . ?
O24 Ti17 O23 95.5(3) . . ?
O27 Ti17 O23 170.4(3) . . ?
O25 Ti17 O23 82.1(3) . . ?
O26 Ti17 O23 83.5(3) . . ?
O21 Ti17 O23 89.8(3) . . ?
O24 Ti17 Ti18 130.4(3) . . ?
O27 Ti17 Ti18 36.48(19) . . ?
O25 Ti17 Ti18 87.2(2) . . ?
O26 Ti17 Ti18 83.8(2) . . ?
O21 Ti17 Ti18 44.29(17) . . ?
O23 Ti17 Ti18 134.0(2) . . ?
O24 Ti17 Ti14 141.3(3) . . ?
O27 Ti17 Ti14 88.3(2) . . ?
O25 Ti17 Ti14 114.3(2) . . ?
O26 Ti17 Ti14 37.1(2) . . ?
O21 Ti17 Ti14 40.65(17) . . ?
O23 Ti17 Ti14 83.5(2) . . ?
Ti18 Ti17 Ti14 60.78(6) . . ?
O24 Ti17 Ti16 140.7(3) . . ?
O27 Ti17 Ti16 90.6(2) . . ?
O25 Ti17 Ti16 36.9(2) . . ?
O26 Ti17 Ti16 114.6(2) . . ?
O21 Ti17 Ti16 38.79(17) . . ?
O23 Ti17 Ti16 82.8(2) . . ?
Ti18 Ti17 Ti16 63.19(6) . . ?
Ti14 Ti17 Ti16 77.84(7) . . ?
O27 Ti18 O28 100.8(3) . . ?
O27 Ti18 O19 104.6(3) . . ?
O28 Ti18 O19 100.3(3) . . ?
O27 Ti18 O21 84.1(3) . . ?
O28 Ti18 O21 174.3(3) . . ?
O19 Ti18 O21 81.2(3) . . ?
O27 Ti18 O20 99.2(3) . . ?
O28 Ti18 O20 98.2(2) . . ?
O19 Ti18 O20 146.3(3) . . ?
O21 Ti18 O20 77.9(2) . . ?
O27 Ti18 O22 175.6(3) . . ?
O28 Ti18 O22 80.4(2) . . ?
O19 Ti18 O22 79.2(2) . . ?
O21 Ti18 O22 94.4(2) . . ?
O20 Ti18 O22 76.4(2) . . ?
O27 Ti18 Ti17 38.8(2) . . ?
O28 Ti18 Ti17 139.53(19) . . ?
O19 Ti18 Ti17 93.82(19) . . ?
O21 Ti18 Ti17 45.38(18) . . ?
O20 Ti18 Ti17 90.02(18) . . ?
O22 Ti18 Ti17 139.75(17) . . ?
O27 Ti18 Ti19 140.2(2) . . ?
O28 Ti18 Ti19 39.46(18) . . ?
O19 Ti18 Ti19 87.82(18) . . ?
O21 Ti18 Ti19 135.52(19) . . ?
O20 Ti18 Ti19 88.88(17) . . ?
O22 Ti18 Ti19 41.08(16) . . ?
Ti17 Ti18 Ti19 178.30(9) . . ?
O27 Ti18 Ti14 92.1(2) . . ?
O28 Ti18 Ti14 139.9(2) . . ?
O19 Ti18 Ti14 39.67(18) . . ?
O21 Ti18 Ti14 41.84(17) . . ?
O20 Ti18 Ti14 117.04(18) . . ?
O22 Ti18 Ti14 89.58(16) . . ?
Ti17 Ti18 Ti14 62.97(6) . . ?
Ti19 Ti18 Ti14 118.71(7) . . ?
O27 Ti18 Ti13 144.5(2) . . ?
O28 Ti18 Ti13 88.12(18) . . ?
O19 Ti18 Ti13 39.89(18) . . ?
O21 Ti18 Ti13 89.55(18) . . ?
O20 Ti18 Ti13 113.58(19) . . ?
O22 Ti18 Ti13 39.47(15) . . ?
Ti17 Ti18 Ti13 124.52(8) . . ?
Ti19 Ti18 Ti13 57.15(6) . . ?
Ti14 Ti18 Ti13 61.57(6) . . ?
O27 Ti18 Ti16 91.7(2) . . ?
O28 Ti18 Ti16 138.04(19) . . ?
O19 Ti18 Ti16 115.2(2) . . ?
O21 Ti18 Ti16 38.00(17) . . ?
O20 Ti18 Ti16 39.91(17) . . ?
O22 Ti18 Ti16 84.71(16) . . ?
Ti17 Ti18 Ti16 62.33(7) . . ?
Ti19 Ti18 Ti16 117.35(8) . . ?
Ti14 Ti18 Ti16 78.38(7) . . ?
Ti13 Ti18 Ti16 104.56(7) . . ?
O27 Ti18 Ti15 138.7(2) . . ?
O28 Ti18 Ti15 88.89(18) . . ?
O19 Ti18 Ti15 113.1(2) . . ?
O21 Ti18 Ti15 85.46(18) . . ?
O20 Ti18 Ti15 39.41(17) . . ?
O22 Ti18 Ti15 36.99(15) . . ?
Ti17 Ti18 Ti15 119.91(8) . . ?
Ti19 Ti18 Ti15 59.71(5) . . ?
Ti14 Ti18 Ti15 106.04(7) . . ?
Ti13 Ti18 Ti15 75.12(6) . . ?
Ti16 Ti18 Ti15 57.65(6) . . ?
O30 Ti19 O31 91.9(3) . . ?
O30 Ti19 O28 96.7(3) . . ?
O31 Ti19 O28 153.4(3) . . ?
O30 Ti19 O32 124.9(3) . . ?
O31 Ti19 O32 75.9(2) . . ?
O28 Ti19 O32 78.6(2) . . ?
O30 Ti19 O22 81.0(2) . . ?
O31 Ti19 O22 123.3(3) . . ?
O28 Ti19 O22 83.0(2) . . ?
O32 Ti19 O22 149.6(3) . . ?
O30 Ti19 O29 153.9(3) . . ?
O31 Ti19 O29 89.6(3) . . ?
O28 Ti19 O29 93.4(3) . . ?
O32 Ti19 O29 80.6(2) . . ?
O22 Ti19 O29 76.5(2) . . ?
O30 Ti19 Ti13 38.12(19) . . ?
O31 Ti19 Ti13 109.04(18) . . ?
O28 Ti19 Ti13 92.88(18) . . ?
O32 Ti19 Ti13 160.62(19) . . ?
O22 Ti19 Ti13 42.98(17) . . ?
O29 Ti19 Ti13 117.58(18) . . ?
O30 Ti19 Ti18 86.89(19) . . ?
O31 Ti19 Ti18 168.03(19) . . ?
O28 Ti19 Ti18 38.31(17) . . ?
O32 Ti19 Ti18 114.41(18) . . ?
O22 Ti19 Ti18 44.76(18) . . ?
O29 Ti19 Ti18 86.31(18) . . ?
Ti13 Ti19 Ti18 63.46(6) . . ?
O30 Ti19 Ti25 168.1(2) . . ?
O31 Ti19 Ti25 80.76(18) . . ?
O28 Ti19 Ti25 86.10(18) . . ?
O32 Ti19 Ti25 44.19(17) . . ?
O22 Ti19 Ti25 110.92(18) . . ?
O29 Ti19 Ti25 36.41(17) . . ?
Ti13 Ti19 Ti25 153.58(8) . . ?
Ti18 Ti19 Ti25 102.18(7) . . ?
O30 Ti19 Ti22 113.8(2) . . ?
O31 Ti19 Ti22 115.54(19) . . ?
O28 Ti19 Ti22 38.30(17) . . ?
O32 Ti19 Ti22 40.41(16) . . ?
O22 Ti19 Ti22 118.70(18) . . ?
O29 Ti19 Ti22 88.73(18) . . ?
Ti13 Ti19 Ti22 128.00(7) . . ?
Ti18 Ti19 Ti22 75.64(6) . . ?
Ti25 Ti19 Ti22 62.08(6) . . ?
O30 Ti19 Ti15 117.5(2) . . ?
O31 Ti19 Ti15 106.45(19) . . ?
O28 Ti19 Ti15 91.75(18) . . ?
O32 Ti19 Ti15 117.50(18) . . ?
O22 Ti19 Ti15 38.86(16) . . ?
O29 Ti19 Ti15 38.02(17) . . ?
Ti13 Ti19 Ti15 79.77(6) . . ?
Ti18 Ti19 Ti15 63.93(6) . . ?
Ti25 Ti19 Ti15 73.89(6) . . ?
Ti22 Ti19 Ti15 110.39(7) . . ?
O30 Ti19 Ti20 108.92(19) . . ?
O31 Ti19 Ti20 38.61(17) . . ?
O28 Ti19 Ti20 115.05(18) . . ?
O32 Ti19 Ti20 37.71(17) . . ?
O22 Ti19 Ti20 157.26(18) . . ?
O29 Ti19 Ti20 88.12(17) . . ?
Ti13 Ti19 Ti20 141.45(8) . . ?
Ti18 Ti19 Ti20 152.11(8) . . ?
Ti25 Ti19 Ti20 59.71(6) . . ?
Ti22 Ti19 Ti20 76.93(6) . . ?
Ti15 Ti19 Ti20 122.62(7) . . ?
O9 Ti20 O33 98.1(3) . . ?
O9 Ti20 O16 95.6(3) . . ?
O33 Ti20 O16 98.4(3) . . ?
O9 Ti20 O32 162.2(3) . . ?
O33 Ti20 O32 98.6(2) . . ?
O16 Ti20 O32 87.8(3) . . ?
O9 Ti20 O34 97.9(3) . . ?
O33 Ti20 O34 79.1(3) . . ?
O16 Ti20 O34 166.4(3) . . ?
O32 Ti20 O34 79.5(2) . . ?
O9 Ti20 O31 89.0(3) . . ?
O33 Ti20 O31 164.0(3) . . ?
O16 Ti20 O31 95.1(3) . . ?
O32 Ti20 O31 73.3(2) . . ?
O34 Ti20 O31 85.7(2) . . ?
O9 Ti20 Ti21 95.3(2) . . ?
O33 Ti20 Ti21 36.8(2) . . ?
O16 Ti20 Ti21 135.0(2) . . ?
O32 Ti20 Ti21 94.54(18) . . ?
O34 Ti20 Ti21 42.91(17) . . ?
O31 Ti20 Ti21 128.58(19) . . ?
O9 Ti20 Ti25 132.4(2) . . ?
O33 Ti20 Ti25 86.3(2) . . ?
O16 Ti20 Ti25 130.8(2) . . ?
O32 Ti20 Ti25 43.38(17) . . ?
O34 Ti20 Ti25 36.13(16) . . ?
O31 Ti20 Ti25 78.37(18) . . ?
Ti21 Ti20 Ti25 61.35(6) . . ?
O9 Ti20 Ti19 125.2(2) . . ?
O33 Ti20 Ti19 135.54(19) . . ?
O16 Ti20 Ti19 87.6(2) . . ?
O32 Ti20 Ti19 37.31(17) . . ?
O34 Ti20 Ti19 85.01(17) . . ?
O31 Ti20 Ti19 36.38(17) . . ?
Ti21 Ti20 Ti19 119.83(7) . . ?
Ti25 Ti20 Ti19 58.48(5) . . ?
O33 Ti21 O10 98.1(3) . . ?
O33 Ti21 O11 101.5(3) . . ?
O10 Ti21 O11 95.9(3) . . ?
O33 Ti21 O34 81.4(3) . . ?
O10 Ti21 O34 99.4(3) . . ?
O11 Ti21 O34 163.9(3) . . ?
O33 Ti21 O37 97.8(3) . . ?
O10 Ti21 O37 163.6(3) . . ?
O11 Ti21 O37 84.8(3) . . ?
O34 Ti21 O37 79.1(2) . . ?
O33 Ti21 O38 166.1(3) . . ?
O10 Ti21 O38 89.2(3) . . ?
O11 Ti21 O38 89.4(3) . . ?
O34 Ti21 O38 85.7(2) . . ?
O37 Ti21 O38 74.5(2) . . ?
O33 Ti21 Ti20 37.94(19) . . ?
O10 Ti21 Ti20 96.2(2) . . ?
O11 Ti21 Ti20 139.0(2) . . ?
O34 Ti21 Ti20 44.08(17) . . ?
O37 Ti21 Ti20 93.93(18) . . ?
O38 Ti21 Ti20 129.76(19) . . ?
O33 Ti21 Ti25 87.9(2) . . ?
O10 Ti21 Ti25 134.2(2) . . ?
O11 Ti21 Ti25 127.5(2) . . ?
O34 Ti21 Ti25 36.43(17) . . ?
O37 Ti21 Ti25 42.67(17) . . ?
O38 Ti21 Ti25 78.57(18) . . ?
Ti20 Ti21 Ti25 62.31(6) . . ?
O33 Ti21 Ti24 135.4(2) . . ?
O10 Ti21 Ti24 125.2(2) . . ?
O11 Ti21 Ti24 85.5(2) . . ?
O34 Ti21 Ti24 81.56(18) . . ?
O37 Ti21 Ti24 38.45(17) . . ?
O38 Ti21 Ti24 36.03(17) . . ?
Ti20 Ti21 Ti24 117.87(7) . . ?
Ti25 Ti21 Ti24 55.60(6) . . ?
O14 Ti22 O15 96.6(3) . . ?
O14 Ti22 O28 93.4(3) . . ?
O15 Ti22 O28 98.8(3) . . ?
O14 Ti22 O36 99.1(3) . . ?
O15 Ti22 O36 159.0(3) . . ?
O28 Ti22 O36 94.1(2) . . ?
O14 Ti22 O35 93.0(3) . . ?
O15 Ti22 O35 90.1(3) . . ?
O28 Ti22 O35 168.4(3) . . ?
O36 Ti22 O35 75.3(2) . . ?
O14 Ti22 O32 169.9(3) . . ?
O15 Ti22 O32 88.5(3) . . ?
O28 Ti22 O32 77.1(2) . . ?
O36 Ti22 O32 78.4(2) . . ?
O35 Ti22 O32 95.7(2) . . ?
O14 Ti22 Ti19 131.5(2) . . ?
O15 Ti22 Ti19 92.4(2) . . ?
O28 Ti22 Ti19 38.09(17) . . ?
O36 Ti22 Ti19 87.65(17) . . ?
O35 Ti22 Ti19 134.62(19) . . ?
O32 Ti22 Ti19 39.15(16) . . ?
O14 Ti22 Ti23 93.5(2) . . ?
O15 Ti22 Ti23 127.5(2) . . ?
O28 Ti22 Ti23 131.88(19) . . ?
O36 Ti22 Ti23 37.77(17) . . ?
O35 Ti22 Ti23 37.91(19) . . ?
O32 Ti22 Ti23 90.33(17) . . ?
Ti19 Ti22 Ti23 117.71(7) . . ?
O14 Ti22 Ti25 134.3(2) . . ?
O15 Ti22 Ti25 129.1(2) . . ?
O28 Ti22 Ti25 82.85(18) . . ?
O36 Ti22 Ti25 36.57(17) . . ?
O35 Ti22 Ti25 85.71(19) . . ?
O32 Ti22 Ti25 41.90(17) . . ?
Ti19 Ti22 Ti25 58.46(5) . . ?
Ti23 Ti22 Ti25 59.25(5) . . ?
O13 Ti23 O12 96.6(3) . . ?
O13 Ti23 O35 93.9(3) . . ?
O12 Ti23 O35 90.6(3) . . ?
O13 Ti23 O36 98.9(3) . . ?
O12 Ti23 O36 160.2(3) . . ?
O35 Ti23 O36 76.2(3) . . ?
O13 Ti23 O37 168.0(3) . . ?
O12 Ti23 O37 88.2(3) . . ?
O35 Ti23 O37 97.0(3) . . ?
O36 Ti23 O37 79.0(2) . . ?
O13 Ti23 O40 91.6(3) . . ?
O12 Ti23 O40 99.1(3) . . ?
O35 Ti23 O40 168.3(3) . . ?
O36 Ti23 O40 92.8(3) . . ?
O37 Ti23 O40 76.8(3) . . ?
O13 Ti23 Ti25 134.6(2) . . ?
O12 Ti23 Ti25 128.8(2) . . ?
O35 Ti23 Ti25 87.60(19) . . ?
O36 Ti23 Ti25 37.67(17) . . ?
O37 Ti23 Ti25 41.48(18) . . ?
O40 Ti23 Ti25 81.18(19) . . ?
O13 Ti23 Ti24 128.4(2) . . ?
O12 Ti23 Ti24 94.8(2) . . ?
O35 Ti23 Ti24 136.14(19) . . ?
O36 Ti23 Ti24 85.14(18) . . ?
O37 Ti23 Ti24 39.94(18) . . ?
O40 Ti23 Ti24 36.84(18) . . ?
Ti25 Ti23 Ti24 55.81(6) . . ?
O13 Ti23 Ti22 94.0(2) . . ?
O12 Ti23 Ti22 128.7(2) . . ?
O35 Ti23 Ti22 38.61(18) . . ?
O36 Ti23 Ti22 37.97(17) . . ?
O37 Ti23 Ti22 91.53(18) . . ?
O40 Ti23 Ti22 130.7(2) . . ?
Ti25 Ti23 Ti22 60.82(6) . . ?
Ti24 Ti23 Ti22 116.55(7) . . ?
O42 Ti24 O41 101.1(3) . . ?
O42 Ti24 O38 103.6(3) . . ?
O41 Ti24 O38 95.9(3) . . ?
O42 Ti24 O40 101.9(3) . . ?
O41 Ti24 O40 95.1(3) . . ?
O38 Ti24 O40 149.6(3) . . ?
O42 Ti24 O37 176.1(3) . . ?
O41 Ti24 O37 82.5(3) . . ?
O38 Ti24 O37 77.4(3) . . ?
O40 Ti24 O37 76.1(2) . . ?
O42 Ti24 O39 92.1(3) . . ?
O41 Ti24 O39 166.8(3) . . ?
O38 Ti24 O39 80.8(3) . . ?
O40 Ti24 O39 82.1(3) . . ?
O37 Ti24 O39 84.4(3) . . ?
O42 Ti24 Ti25 138.0(3) . . ?
O41 Ti24 Ti25 36.9(2) . . ?
O38 Ti24 Ti25 85.01(19) . . ?
O40 Ti24 Ti25 86.98(19) . . ?
O37 Ti24 Ti25 45.65(17) . . ?
O39 Ti24 Ti25 130.0(2) . . ?
O42 Ti24 Ti23 139.6(3) . . ?
O41 Ti24 Ti23 88.6(2) . . ?
O38 Ti24 Ti23 114.4(2) . . ?
O40 Ti24 Ti23 37.72(19) . . ?
O37 Ti24 Ti23 38.34(16) . . ?
O39 Ti24 Ti23 81.33(19) . . ?
Ti25 Ti24 Ti23 61.73(6) . . ?
O42 Ti24 Ti21 143.5(2) . . ?
O41 Ti24 Ti21 89.7(2) . . ?
O38 Ti24 Ti21 40.20(19) . . ?
O40 Ti24 Ti21 111.7(2) . . ?
O37 Ti24 Ti21 37.21(16) . . ?
O39 Ti24 Ti21 79.5(2) . . ?
Ti25 Ti24 Ti21 59.78(6) . . ?
Ti23 Ti24 Ti21 74.60(6) . . ?
O41 Ti25 O29 100.4(3) . . ?
O41 Ti25 O34 103.1(3) . . ?
O29 Ti25 O34 102.1(3) . . ?
O41 Ti25 O36 100.9(3) . . ?
O29 Ti25 O36 101.2(3) . . ?
O34 Ti25 O36 142.6(3) . . ?
O41 Ti25 O37 81.0(3) . . ?
O29 Ti25 O37 177.9(3) . . ?
O34 Ti25 O37 79.0(2) . . ?
O36 Ti25 O37 76.9(2) . . ?
O41 Ti25 O32 177.3(3) . . ?
O29 Ti25 O32 80.1(2) . . ?
O34 Ti25 O32 79.2(2) . . ?
O36 Ti25 O32 76.5(2) . . ?
O37 Ti25 O32 98.4(2) . . ?
O41 Ti25 Ti24 36.39(19) . . ?
O29 Ti25 Ti24 136.8(2) . . ?
O34 Ti25 Ti24 91.15(19) . . ?
O36 Ti25 Ti24 91.47(18) . . ?
O37 Ti25 Ti24 44.65(17) . . ?
O32 Ti25 Ti24 143.03(17) . . ?
O41 Ti25 Ti19 140.3(2) . . ?
O29 Ti25 Ti19 39.94(19) . . ?
O34 Ti25 Ti19 90.43(19) . . ?
O36 Ti25 Ti19 89.05(18) . . ?
O37 Ti25 Ti19 138.59(18) . . ?
O32 Ti25 Ti19 40.22(16) . . ?
Ti24 Ti25 Ti19 176.69(8) . . ?
O41 Ti25 Ti21 93.7(2) . . ?
O29 Ti25 Ti21 140.7(2) . . ?
O34 Ti25 Ti21 38.68(18) . . ?
O36 Ti25 Ti21 111.88(18) . . ?
O37 Ti25 Ti21 40.38(16) . . ?
O32 Ti25 Ti21 87.37(16) . . ?
Ti24 Ti25 Ti21 64.62(6) . . ?
Ti19 Ti25 Ti21 118.16(7) . . ?
O41 Ti25 Ti20 142.4(2) . . ?
O29 Ti25 Ti20 92.9(2) . . ?
O34 Ti25 Ti20 39.34(18) . . ?
O36 Ti25 Ti20 110.91(18) . . ?
O37 Ti25 Ti20 86.93(17) . . ?
O32 Ti25 Ti20 39.94(16) . . ?
Ti24 Ti25 Ti20 120.93(7) . . ?
Ti19 Ti25 Ti20 61.81(6) . . ?
Ti21 Ti25 Ti20 56.34(6) . . ?
O41 Ti25 Ti23 88.9(2) . . ?
O29 Ti25 Ti23 139.2(2) . . ?
O34 Ti25 Ti23 114.36(19) . . ?
O36 Ti25 Ti23 38.08(17) . . ?
O37 Ti25 Ti23 38.97(16) . . ?
O32 Ti25 Ti23 89.02(16) . . ?
Ti24 Ti25 Ti23 62.46(6) . . ?
Ti19 Ti25 Ti23 119.38(7) . . ?
Ti21 Ti25 Ti23 76.89(6) . . ?
Ti20 Ti25 Ti23 103.68(7) . . ?
O41 Ti25 Ti22 137.9(2) . . ?
O29 Ti25 Ti22 89.09(19) . . ?
O34 Ti25 Ti22 114.86(19) . . ?
O36 Ti25 Ti22 37.16(17) . . ?
O37 Ti25 Ti22 88.82(17) . . ?
O32 Ti25 Ti22 39.43(15) . . ?
Ti24 Ti25 Ti22 122.29(7) . . ?
Ti19 Ti25 Ti22 59.46(5) . . ?
Ti21 Ti25 Ti22 104.47(7) . . ?
Ti20 Ti25 Ti22 76.70(6) . . ?
Ti23 Ti25 Ti22 59.93(6) . . ?

_refine_diff_density_max         1.228
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.103



# start Validation Reply Form
_vrf_THETM01_wyy82a_a_sq         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:  The crystal diffracted poorly at higher resolution. 
We believe that it is the nature of such structure because of the existence 
of very large cavity and the disorder of flexible t-butyl groups. 
;
_vrf_PLAT220_wyy82a_a_sq         
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: These alerts are generated because there is a large amount
 of disorder in the structure. In particular the disordered side-chains
 are very dynamic and may be considered as a solvent. Short
contacts between disordered fragments are to be expected.
;
_vrf_PLAT242_wyy82a_a_sq         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        O25 Check 
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure. This
disorder is greater on attached side-chains.
;
_vrf_PLAT341_wyy82a_a_sq         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01949 Ang.  
RESPONSE: These alerts are generated because there is a 
large amount of disorder in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_10a_sq
_database_code_depnum_ccdc_archive 'CCDC 2232727'
loop_
_audit_author_name
_audit_author_address
'Wuping Liao'
;Changchun institute of applied chemistry, CAS
China
;
_audit_update_record             
;
2022-12-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C358 H430 N2 O72 Ti24'
_chemical_formula_sum            'C358 H430 N2 O72 Ti24'
_chemical_formula_weight         7062.61

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'
N N 0.0311 0.0180 '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      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                   22.9160(6)
_cell_length_b                   23.1929(6)
_cell_length_c                   25.3092(6)
_cell_angle_alpha                111.5900(10)
_cell_angle_beta                 108.5490(10)
_cell_angle_gamma                96.5950(10)
_cell_volume                     11440.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      3.3358
_cell_measurement_theta_max      54.9549

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_F_000             3696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    3.814
_shelx_estimated_absorpt_T_min   0.601
_shelx_estimated_absorpt_T_max   0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            225026
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.224
_diffrn_reflns_theta_max         55.129
_diffrn_reflns_theta_full        55.129
_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             28358
_reflns_number_gt                21056
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
Owing to disorder in the tBu groups, a number of restraints were
applied and listed as follows:
dfix 2.1 0.01 h13h h14b
sadi c167 c168 c167 c169 c167 c170
DFIX 1.54 0.01 c27 c29
ISOR 0.001 o16
isor 0.01 C8 c138 c140 c160 c168 c29 c79 c108 c109 c170
isor 0.01 c30 c80 c158 c38 c169
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1055P)²+46.6994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28358
_refine_ls_number_parameters     2053
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_ref         0.2461
_refine_ls_wR_factor_gt          0.2205
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7126(3) 0.8908(3) 0.7793(3) 0.0485(17) Uani 1 1 d . . . . .
C2 C 0.6799(3) 0.9309(3) 0.7592(3) 0.0478(16) Uani 1 1 d . . . . .
C3 C 0.7122(4) 0.9951(4) 0.7842(4) 0.070(2) Uani 1 1 d . . . . .
H3A H 0.6907 1.0226 0.7702 0.084 Uiso 1 1 calc R U . . .
C4 C 0.7749(4) 1.0219(4) 0.8292(4) 0.078(3) Uani 1 1 d . . . . .
C5 C 0.8056(4) 0.9802(4) 0.8474(4) 0.075(2) Uani 1 1 d . . . . .
H5A H 0.8482 0.9962 0.8772 0.090 Uiso 1 1 calc R U . . .
C6 C 0.7751(3) 0.9151(3) 0.8229(3) 0.0576(19) Uani 1 1 d . . . . .
C7 C 0.8067(5) 1.0939(5) 0.8551(6) 0.111(4) Uani 1 1 d . . . . .
C8 C 0.8246(9) 1.1068(7) 0.8092(8) 0.212(8) Uani 1 1 d . U . . .
H8A H 0.7865 1.0934 0.7714 0.317 Uiso 1 1 calc R U . . .
H8B H 0.8440 1.1529 0.8255 0.317 Uiso 1 1 calc R U . . .
H8C H 0.8553 1.0828 0.7998 0.317 Uiso 1 1 calc R U . . .
C9 C 0.8664(6) 1.1152(5) 0.9121(6) 0.128(4) Uani 1 1 d . . . . .
H9A H 0.8558 1.1072 0.9437 0.192 Uiso 1 1 calc R U . . .
H9B H 0.8968 1.0911 0.9020 0.192 Uiso 1 1 calc R U . . .
H9C H 0.8855 1.1613 0.9276 0.192 Uiso 1 1 calc R U . . .
C10 C 0.7608(7) 1.1323(6) 0.8731(12) 0.279(16) Uani 1 1 d . . . . .
H10A H 0.7498 1.1226 0.9038 0.418 Uiso 1 1 calc R U . . .
H10B H 0.7812 1.1784 0.8905 0.418 Uiso 1 1 calc R U . . .
H10C H 0.7219 1.1206 0.8364 0.418 Uiso 1 1 calc R U . . .
C11 C 0.8151(3) 0.7784(3) 0.7414(3) 0.0509(18) Uani 1 1 d . . . . .
C12 C 0.8455(3) 0.7561(4) 0.7013(4) 0.0571(19) Uani 1 1 d . . . . .
C13 C 0.9002(3) 0.7985(4) 0.7098(4) 0.067(2) Uani 1 1 d . . . . .
H13A H 0.9207 0.7839 0.6820 0.081 Uiso 1 1 calc R U . . .
C14 C 0.9255(4) 0.8594(4) 0.7558(5) 0.073(2) Uani 1 1 d . . . . .
C15 C 0.8952(3) 0.8797(4) 0.7970(4) 0.071(2) Uani 1 1 d . . . . .
H15A H 0.9126 0.9215 0.8301 0.085 Uiso 1 1 calc R U . . .
C16 C 0.8406(3) 0.8408(4) 0.7908(4) 0.059(2) Uani 1 1 d . . . . .
C17 C 0.9873(4) 0.9038(5) 0.7661(6) 0.107(4) Uani 1 1 d . . . . .
C18 C 1.0052(6) 0.8799(7) 0.7085(7) 0.145(5) Uani 1 1 d . . . . .
H18A H 1.0093 0.8359 0.6984 0.218 Uiso 1 1 calc R U . . .
H18B H 0.9716 0.8805 0.6733 0.218 Uiso 1 1 calc R U . . .
H18C H 1.0457 0.9081 0.7176 0.218 Uiso 1 1 calc R U . . .
C19 C 0.9812(6) 0.9713(6) 0.7805(9) 0.185(8) Uani 1 1 d . . . . .
H19A H 0.9474 0.9715 0.7452 0.277 Uiso 1 1 calc R U . . .
H19B H 0.9704 0.9873 0.8169 0.277 Uiso 1 1 calc R U . . .
H19C H 1.0217 0.9991 0.7888 0.277 Uiso 1 1 calc R U . . .
C20 C 1.0398(5) 0.9053(8) 0.8215(7) 0.161(6) Uani 1 1 d . . . . .
H20A H 1.0446 0.8617 0.8131 0.241 Uiso 1 1 calc R U . . .
H20B H 1.0800 0.9334 0.8296 0.241 Uiso 1 1 calc R U . . .
H20C H 1.0288 0.9216 0.8577 0.241 Uiso 1 1 calc R U . . .
C21 C 0.7564(3) 0.6819(4) 0.5464(3) 0.0571(19) Uani 1 1 d . . . . .
C22 C 0.7503(4) 0.6821(4) 0.4901(4) 0.065(2) Uani 1 1 d . . . . .
C23 C 0.8058(4) 0.6888(5) 0.4779(4) 0.081(3) Uani 1 1 d . . . . .
H23A H 0.8029 0.6913 0.4405 0.097 Uiso 1 1 calc R U . . .
C24 C 0.8653(4) 0.6918(5) 0.5189(5) 0.089(3) Uani 1 1 d . . . . .
C25 C 0.8678(4) 0.6866(5) 0.5716(4) 0.077(3) Uani 1 1 d . . . . .
H25A H 0.9068 0.6846 0.5981 0.092 Uiso 1 1 calc R U . . .
C26 C 0.8144(3) 0.6842(4) 0.5880(3) 0.0571(19) Uani 1 1 d . . . . .
C27 C 0.9243(5) 0.6962(8) 0.5023(6) 0.125(5) Uani 1 1 d D . . . .
C28 C 0.9177(6) 0.7194(10) 0.4542(7) 0.189(8) Uani 1 1 d . . . . .
H28A H 0.9078 0.7611 0.4671 0.284 Uiso 1 1 calc R U . . .
H28B H 0.9578 0.7240 0.4480 0.284 Uiso 1 1 calc R U . . .
H28C H 0.8832 0.6884 0.4155 0.284 Uiso 1 1 calc R U . . .
C29 C 0.9821(7) 0.7416(11) 0.5614(7) 0.254(10) Uani 1 1 d D U . . .
H29A H 0.9759 0.7850 0.5758 0.381 Uiso 1 1 calc R U . . .
H29B H 0.9862 0.7263 0.5934 0.381 Uiso 1 1 calc R U . . .
H29C H 1.0208 0.7425 0.5527 0.381 Uiso 1 1 calc R U . . .
C30 C 0.9393(10) 0.6339(12) 0.4859(12) 0.266(11) Uani 1 1 d . U . . .
H30A H 0.9432 0.6205 0.5191 0.398 Uiso 1 1 calc R U . . .
H30B H 0.9050 0.6019 0.4475 0.398 Uiso 1 1 calc R U . . .
H30C H 0.9796 0.6375 0.4801 0.398 Uiso 1 1 calc R U . . .
C31 C 0.6305(3) 0.7606(3) 0.4879(3) 0.0474(17) Uani 1 1 d . . . . .
C32 C 0.6692(3) 0.7400(4) 0.4552(3) 0.0574(19) Uani 1 1 d . . . . .
C33 C 0.6935(4) 0.7801(5) 0.4337(4) 0.078(3) Uani 1 1 d . . . . .
H33A H 0.7193 0.7661 0.4113 0.094 Uiso 1 1 calc R U . . .
C34 C 0.6819(4) 0.8397(5) 0.4434(5) 0.088(3) Uani 1 1 d . . . . .
C35 C 0.6440(4) 0.8587(4) 0.4774(4) 0.073(2) Uani 1 1 d . . . . .
H35A H 0.6366 0.9001 0.4861 0.087 Uiso 1 1 calc R U . . .
C36 C 0.6170(3) 0.8203(3) 0.4990(3) 0.0516(18) Uani 1 1 d . . . . .
C37 C 0.7078(6) 0.8832(7) 0.4184(8) 0.132(5) Uani 1 1 d . . . . .
C38 C 0.6588(8) 0.8945(9) 0.3778(8) 0.181(7) Uani 1 1 d . U . . .
H38A H 0.6256 0.9025 0.3942 0.271 Uiso 1 1 calc R U . . .
H38B H 0.6756 0.9322 0.3728 0.271 Uiso 1 1 calc R U . . .
H38C H 0.6406 0.8569 0.3377 0.271 Uiso 1 1 calc R U . . .
C39 C 0.7656(6) 0.8694(7) 0.4089(8) 0.161(7) Uani 1 1 d . . . . .
H39A H 0.7930 0.8631 0.4439 0.241 Uiso 1 1 calc R U . . .
H39B H 0.7537 0.8303 0.3708 0.241 Uiso 1 1 calc R U . . .
H39C H 0.7887 0.9055 0.4059 0.241 Uiso 1 1 calc R U . . .
C40 C 0.7344(8) 0.9587(8) 0.4730(9) 0.187(8) Uani 1 1 d . . . . .
H40A H 0.7710 0.9620 0.5081 0.280 Uiso 1 1 calc R U . . .
H40B H 0.7474 0.9876 0.4562 0.280 Uiso 1 1 calc R U . . .
H40C H 0.7003 0.9709 0.4867 0.280 Uiso 1 1 calc R U . . .
C41 C 0.4559(3) 0.7859(3) 0.4798(3) 0.0408(15) Uani 1 1 d . . . . .
C42 C 0.5060(3) 0.8351(3) 0.4909(3) 0.0424(15) Uani 1 1 d . . . . .
C43 C 0.4914(3) 0.8773(3) 0.4643(3) 0.0479(17) Uani 1 1 d . . . . .
H43A H 0.5249 0.9118 0.4729 0.057 Uiso 1 1 calc R U . . .
C44 C 0.4303(3) 0.8712(3) 0.4258(3) 0.0471(16) Uani 1 1 d . . . . .
C45 C 0.3824(3) 0.8217(3) 0.4167(3) 0.0486(17) Uani 1 1 d . . . . .
H45A H 0.3399 0.8170 0.3910 0.058 Uiso 1 1 calc R U . . .
C46 C 0.3930(3) 0.7788(3) 0.4427(3) 0.0438(16) Uani 1 1 d . . . . .
C47 C 0.4139(3) 0.9172(4) 0.3952(3) 0.0557(18) Uani 1 1 d . . . . .
C48 C 0.4725(4) 0.9638(4) 0.4059(4) 0.065(2) Uani 1 1 d . . . . .
H48A H 0.5000 0.9400 0.3891 0.098 Uiso 1 1 calc R U . . .
H48B H 0.4598 0.9914 0.3852 0.098 Uiso 1 1 calc R U . . .
H48C H 0.4958 0.9903 0.4503 0.098 Uiso 1 1 calc R U . . .
C49 C 0.3703(4) 0.9546(4) 0.4216(4) 0.072(2) Uani 1 1 d . . . . .
H49A H 0.3322 0.9241 0.4146 0.107 Uiso 1 1 calc R U . . .
H49B H 0.3935 0.9811 0.4660 0.107 Uiso 1 1 calc R U . . .
H49C H 0.3576 0.9823 0.4010 0.107 Uiso 1 1 calc R U . . .
C50 C 0.3764(4) 0.8759(4) 0.3245(4) 0.078(2) Uani 1 1 d . . . . .
H50A H 0.3382 0.8455 0.3174 0.117 Uiso 1 1 calc R U . . .
H50B H 0.3638 0.9041 0.3045 0.117 Uiso 1 1 calc R U . . .
H50C H 0.4037 0.8522 0.3072 0.117 Uiso 1 1 calc R U . . .
C51 C 0.3192(3) 0.7183(3) 0.5187(3) 0.0477(17) Uani 1 1 d . . . . .
C52 C 0.3026(3) 0.7338(4) 0.4683(3) 0.0536(18) Uani 1 1 d . . . . .
C53 C 0.2468(4) 0.7527(5) 0.4519(4) 0.088(3) Uani 1 1 d . . . . .
H53A H 0.2354 0.7629 0.4174 0.106 Uiso 1 1 calc R U . . .
C54 C 0.2068(5) 0.7574(7) 0.4842(5) 0.120(5) Uani 1 1 d . . . . .
C55 C 0.2238(4) 0.7379(7) 0.5317(5) 0.115(4) Uani 1 1 d . . . . .
H55A H 0.1961 0.7377 0.5528 0.138 Uiso 1 1 calc R U . . .
C56 C 0.2799(3) 0.7186(4) 0.5499(4) 0.068(2) Uani 1 1 d . . . . .
C57 C 0.1465(7) 0.7818(12) 0.4667(8) 0.186(9) Uani 1 1 d . . . . .
C58 C 0.1083(5) 0.7427(8) 0.3964(8) 0.173(7) Uani 1 1 d . . . . .
H58A H 0.1371 0.7421 0.3748 0.259 Uiso 1 1 calc R U . . .
H58B H 0.0889 0.6985 0.3876 0.259 Uiso 1 1 calc R U . . .
H58C H 0.0747 0.7626 0.3822 0.259 Uiso 1 1 calc R U . . .
C59 C 0.1150(6) 0.7893(9) 0.5074(8) 0.183(8) Uani 1 1 d . . . . .
H59A H 0.1457 0.8151 0.5499 0.274 Uiso 1 1 calc R U . . .
H59B H 0.0816 0.8110 0.4976 0.274 Uiso 1 1 calc R U . . .
H59C H 0.0957 0.7469 0.5030 0.274 Uiso 1 1 calc R U . . .
C60 C 0.1713(8) 0.8576(8) 0.4709(9) 0.183(8) Uani 1 1 d . . . . .
H60A H 0.1936 0.8547 0.4431 0.275 Uiso 1 1 calc R U . . .
H60B H 0.1341 0.8739 0.4585 0.275 Uiso 1 1 calc R U . . .
H60C H 0.2002 0.8868 0.5133 0.275 Uiso 1 1 calc R U . . .
C61 C 0.3734(3) 0.7823(4) 0.7072(3) 0.0534(18) Uani 1 1 d . . . . .
C62 C 0.3113(4) 0.7524(4) 0.6642(4) 0.059(2) Uani 1 1 d . . . . .
C63 C 0.2613(4) 0.7766(5) 0.6794(4) 0.072(2) Uani 1 1 d . . . . .
H63A H 0.2183 0.7554 0.6514 0.087 Uiso 1 1 calc R U . . .
C64 C 0.2733(5) 0.8289(5) 0.7328(5) 0.078(3) Uani 1 1 d . . . . .
C65 C 0.3358(4) 0.8583(4) 0.7728(4) 0.071(2) Uani 1 1 d . . . . .
H65A H 0.3448 0.8952 0.8099 0.085 Uiso 1 1 calc R U . . .
C66 C 0.3868(4) 0.8365(4) 0.7616(4) 0.059(2) Uani 1 1 d . . . . .
C67 C 0.2186(5) 0.8562(6) 0.7471(6) 0.108(4) Uani 1 1 d . . . . .
C68 C 0.2163(8) 0.9130(8) 0.7300(9) 0.190(8) Uani 1 1 d . . . . .
H68A H 0.2578 0.9450 0.7536 0.285 Uiso 1 1 calc R U . . .
H68B H 0.2066 0.8978 0.6858 0.285 Uiso 1 1 calc R U . . .
H68C H 0.1832 0.9326 0.7397 0.285 Uiso 1 1 calc R U . . .
C69 C 0.2334(7) 0.8853(8) 0.8160(7) 0.168(7) Uani 1 1 d . . . . .
H69A H 0.2733 0.9195 0.8379 0.252 Uiso 1 1 calc R U . . .
H69B H 0.1986 0.9032 0.8236 0.252 Uiso 1 1 calc R U . . .
H69C H 0.2378 0.8519 0.8309 0.252 Uiso 1 1 calc R U . . .
C70 C 0.1585(7) 0.8047(8) 0.7143(10) 0.240(12) Uani 1 1 d . . . . .
H70A H 0.1488 0.7858 0.6699 0.361 Uiso 1 1 calc R U . . .
H70B H 0.1630 0.7713 0.7292 0.361 Uiso 1 1 calc R U . . .
H70C H 0.1237 0.8226 0.7219 0.361 Uiso 1 1 calc R U . . .
C71 C 0.5346(3) 0.8917(3) 0.7603(3) 0.0481(17) Uani 1 1 d . . . . .
C72 C 0.4911(4) 0.9124(3) 0.7883(3) 0.0530(18) Uani 1 1 d . . . . .
C73 C 0.4832(4) 0.9737(4) 0.7985(3) 0.061(2) Uani 1 1 d . . . . .
H73A H 0.4551 0.9886 0.8178 0.074 Uiso 1 1 calc R U . . .
C74 C 0.5152(4) 1.0139(3) 0.7812(3) 0.061(2) Uani 1 1 d . . . . .
C75 C 0.5547(4) 0.9906(3) 0.7528(3) 0.0542(18) Uani 1 1 d . . . . .
H75A H 0.5756 1.0170 0.7395 0.065 Uiso 1 1 calc R U . . .
C76 C 0.5660(3) 0.9304(3) 0.7421(3) 0.0462(16) Uani 1 1 d . . . . .
C77 C 0.5057(5) 1.0818(4) 0.7950(4) 0.075(2) Uani 1 1 d . . . . .
C78 C 0.4824(10) 1.1063(6) 0.8427(7) 0.196(9) Uani 1 1 d . . . . .
H78A H 0.5071 1.0995 0.8784 0.294 Uiso 1 1 calc R U . . .
H78B H 0.4867 1.1524 0.8551 0.294 Uiso 1 1 calc R U . . .
H78C H 0.4373 1.0839 0.8275 0.294 Uiso 1 1 calc R U . . .
C79 C 0.4772(10) 1.0866(7) 0.7399(8) 0.209(8) Uani 1 1 d . U . . .
H79A H 0.4983 1.0678 0.7120 0.314 Uiso 1 1 calc R U . . .
H79B H 0.4319 1.0634 0.7206 0.314 Uiso 1 1 calc R U . . .
H79C H 0.4813 1.1319 0.7482 0.314 Uiso 1 1 calc R U . . .
C80 C 0.5739(8) 1.1316(7) 0.8240(9) 0.194(7) Uani 1 1 d . U . . .
H80A H 0.5991 1.1327 0.8639 0.291 Uiso 1 1 calc R U . . .
H80B H 0.5960 1.1182 0.7960 0.291 Uiso 1 1 calc R U . . .
H80C H 0.5683 1.1745 0.8299 0.291 Uiso 1 1 calc R U . . .
C81 C 0.6122(3) 0.9079(3) 0.7127(3) 0.0501(17) Uani 1 1 d . . . . .
H81A H 0.5998 0.8603 0.6919 0.060 Uiso 1 1 calc R U . . .
H81B H 0.6095 0.9239 0.6810 0.060 Uiso 1 1 calc R U . . .
C82 C 0.8114(4) 0.8693(4) 0.8380(4) 0.062(2) Uani 1 1 d . . . . .
H82A H 0.7822 0.8342 0.8379 0.074 Uiso 1 1 calc R U . . .
H82B H 0.8456 0.8922 0.8798 0.074 Uiso 1 1 calc R U . . .
C83 C 0.8219(3) 0.6888(4) 0.6512(3) 0.0544(18) Uani 1 1 d . . . . .
H83A H 0.7801 0.6686 0.6488 0.065 Uiso 1 1 calc R U . . .
H83B H 0.8520 0.6639 0.6625 0.065 Uiso 1 1 calc R U . . .
C84 C 0.6872(4) 0.6772(4) 0.4441(4) 0.062(2) Uani 1 1 d . . . . .
H84A H 0.6535 0.6467 0.4445 0.074 Uiso 1 1 calc R U . . .
H84B H 0.6882 0.6590 0.4025 0.074 Uiso 1 1 calc R U . . .
C85 C 0.5741(3) 0.8429(3) 0.5329(3) 0.0482(17) Uani 1 1 d . . . . .
H85A H 0.5934 0.8888 0.5620 0.058 Uiso 1 1 calc R U . . .
H85B H 0.5724 0.8186 0.5576 0.058 Uiso 1 1 calc R U . . .
C86 C 0.3392(3) 0.7236(3) 0.4262(3) 0.0480(16) Uani 1 1 d . . . . .
H86A H 0.3567 0.6863 0.4252 0.058 Uiso 1 1 calc R U . . .
H86B H 0.3085 0.7120 0.3839 0.058 Uiso 1 1 calc R U . . .
C87 C 0.2950(3) 0.6983(4) 0.6028(4) 0.063(2) Uani 1 1 d . . . . .
H87A H 0.2576 0.6651 0.5942 0.075 Uiso 1 1 calc R U . . .
H87B H 0.3312 0.6785 0.6042 0.075 Uiso 1 1 calc R U . . .
C88 C 0.4544(4) 0.8708(4) 0.8069(3) 0.0570(19) Uani 1 1 d . . . . .
H88A H 0.4772 0.8384 0.8125 0.068 Uiso 1 1 calc R U . . .
H88B H 0.4537 0.8980 0.8473 0.068 Uiso 1 1 calc R U . . .
C91 C 0.5153(3) 0.2848(3) 0.2038(3) 0.0479(17) Uani 1 1 d . . . . .
C92 C 0.5746(3) 0.3277(3) 0.2238(3) 0.0504(18) Uani 1 1 d . . . . .
C93 C 0.6057(4) 0.3167(4) 0.1824(4) 0.061(2) Uani 1 1 d . . . . .
H93A H 0.6459 0.3453 0.1954 0.074 Uiso 1 1 calc R U . . .
C94 C 0.5810(4) 0.2669(4) 0.1243(4) 0.067(2) Uani 1 1 d . . . . .
C95 C 0.5225(4) 0.2257(4) 0.1069(3) 0.0588(19) Uani 1 1 d . . . . .
H95A H 0.5043 0.1910 0.0668 0.071 Uiso 1 1 calc R U . . .
C96 C 0.4895(3) 0.2330(3) 0.1451(3) 0.0497(17) Uani 1 1 d . . . . .
C97 C 0.6187(5) 0.2543(5) 0.0824(4) 0.090(3) Uani 1 1 d . . . . .
C98 C 0.6683(9) 0.3141(8) 0.0996(8) 0.204(9) Uani 1 1 d . . . . .
H98A H 0.6950 0.3326 0.1438 0.306 Uiso 1 1 calc R U . . .
H98B H 0.6951 0.3031 0.0759 0.306 Uiso 1 1 calc R U . . .
H98C H 0.6470 0.3456 0.0904 0.306 Uiso 1 1 calc R U . . .
C99 C 0.5746(6) 0.2214(9) 0.0154(5) 0.188(8) Uani 1 1 d . . . . .
H99A H 0.5479 0.2492 0.0056 0.282 Uiso 1 1 calc R U . . .
H99B H 0.5997 0.2129 -0.0102 0.282 Uiso 1 1 calc R U . . .
H99C H 0.5473 0.1807 0.0072 0.282 Uiso 1 1 calc R U . . .
C100 C 0.6594(6) 0.2113(8) 0.0970(6) 0.150(6) Uani 1 1 d . . . . .
H10D H 0.6884 0.2325 0.1406 0.225 Uiso 1 1 calc R U . . .
H10E H 0.6320 0.1706 0.0886 0.225 Uiso 1 1 calc R U . . .
H10F H 0.6844 0.2028 0.0712 0.225 Uiso 1 1 calc R U . . .
C101 C 0.3449(3) 0.2381(3) 0.0943(3) 0.0453(16) Uani 1 1 d . . . . .
C102 C 0.3026(3) 0.2560(3) 0.0544(3) 0.0529(18) Uani 1 1 d . . . . .
C103 C 0.2914(4) 0.2244(4) -0.0079(3) 0.061(2) Uani 1 1 d . . . . .
H10G H 0.2626 0.2366 -0.0356 0.073 Uiso 1 1 calc R U . . .
C104 C 0.3188(4) 0.1769(4) -0.0324(3) 0.069(2) Uani 1 1 d . . . . .
C105 C 0.3617(4) 0.1615(4) 0.0103(4) 0.072(2) Uani 1 1 d . . . . .
H10H H 0.3822 0.1294 -0.0043 0.086 Uiso 1 1 calc R U . . .
C106 C 0.3756(3) 0.1913(3) 0.0734(3) 0.0536(18) Uani 1 1 d . . . . .
C107 C 0.3060(6) 0.1445(6) -0.1002(4) 0.102(3) Uani 1 1 d . . . . .
C108 C 0.3355(10) 0.1853(9) -0.1175(7) 0.215(8) Uani 1 1 d . U . . .
H10I H 0.3220 0.2252 -0.1063 0.322 Uiso 1 1 calc R U . . .
H10J H 0.3819 0.1952 -0.0964 0.322 Uiso 1 1 calc R U . . .
H10K H 0.3237 0.1646 -0.1623 0.322 Uiso 1 1 calc R U . . .
C109 C 0.2317(8) 0.1200(10) -0.1369(6) 0.210(8) Uani 1 1 d . U . . .
H10L H 0.2136 0.0913 -0.1226 0.315 Uiso 1 1 calc R U . . .
H10M H 0.2132 0.1568 -0.1301 0.315 Uiso 1 1 calc R U . . .
H10N H 0.2221 0.0966 -0.1811 0.315 Uiso 1 1 calc R U . . .
C110 C 0.3295(9) 0.0858(7) -0.1190(5) 0.167(7) Uani 1 1 d . . . . .
H11A H 0.3101 0.0545 -0.1079 0.250 Uiso 1 1 calc R U . . .
H11B H 0.3178 0.0669 -0.1638 0.250 Uiso 1 1 calc R U . . .
H11C H 0.3760 0.0974 -0.0979 0.250 Uiso 1 1 calc R U . . .
C111 C 0.1738(3) 0.2587(3) 0.0863(3) 0.0483(17) Uani 1 1 d . . . . .
C112 C 0.1992(3) 0.2807(3) 0.0516(3) 0.0502(17) Uani 1 1 d . . . . .
C113 C 0.1587(3) 0.2760(4) -0.0042(3) 0.0584(19) Uani 1 1 d . . . . .
H11D H 0.1759 0.2923 -0.0270 0.070 Uiso 1 1 calc R U . . .
C114 C 0.0933(4) 0.2483(4) -0.0283(3) 0.065(2) Uani 1 1 d . . . . .
C115 C 0.0693(4) 0.2256(4) 0.0068(3) 0.063(2) Uani 1 1 d . . . . .
H11E H 0.0250 0.2059 -0.0093 0.075 Uiso 1 1 calc R U . . .
C116 C 0.1070(3) 0.2307(3) 0.0633(3) 0.0547(18) Uani 1 1 d . . . . .
C117 C 0.0483(4) 0.2389(5) -0.0928(4) 0.082(3) Uani 1 1 d . . . . .
C118 C -0.0081(5) 0.2646(6) -0.0897(5) 0.114(4) Uani 1 1 d . . . . .
H11F H -0.0295 0.2452 -0.0700 0.170 Uiso 1 1 calc R U . . .
H11G H 0.0061 0.3114 -0.0655 0.170 Uiso 1 1 calc R U . . .
H11H H -0.0380 0.2542 -0.1316 0.170 Uiso 1 1 calc R U . . .
C119 C 0.0827(5) 0.2669(7) -0.1223(5) 0.131(5) Uani 1 1 d . . . . .
H11I H 0.1192 0.2489 -0.1235 0.197 Uiso 1 1 calc R U . . .
H11J H 0.0537 0.2564 -0.1645 0.197 Uiso 1 1 calc R U . . .
H11K H 0.0978 0.3137 -0.0985 0.197 Uiso 1 1 calc R U . . .
C120 C 0.0212(6) 0.1640(6) -0.1351(5) 0.139(5) Uani 1 1 d . . . . .
H12A H -0.0017 0.1442 -0.1167 0.208 Uiso 1 1 calc R U . . .
H12B H -0.0080 0.1565 -0.1762 0.208 Uiso 1 1 calc R U . . .
H12C H 0.0566 0.1449 -0.1384 0.208 Uiso 1 1 calc R U . . .
C121 C 0.0831(3) 0.3078(4) 0.1876(3) 0.0534(18) Uani 1 1 d . . . . .
C122 C 0.0524(3) 0.3506(4) 0.2166(3) 0.0544(18) Uani 1 1 d . . . . .
C123 C -0.0138(3) 0.3327(4) 0.1934(4) 0.062(2) Uani 1 1 d . . . . .
H12D H -0.0348 0.3604 0.2142 0.075 Uiso 1 1 calc R U . . .
C124 C -0.0506(3) 0.2770(4) 0.1420(4) 0.063(2) Uani 1 1 d . . . . .
C125 C -0.0189(3) 0.2373(4) 0.1127(4) 0.062(2) Uani 1 1 d . . . . .
H12E H -0.0433 0.1991 0.0764 0.075 Uiso 1 1 calc R U . . .
C126 C 0.0479(3) 0.2515(4) 0.1347(3) 0.0549(18) Uani 1 1 d . . . . .
C127 C -0.1243(4) 0.2611(5) 0.1173(4) 0.079(3) Uani 1 1 d . . . . .
C128 C -0.1481(5) 0.2724(7) 0.0605(7) 0.151(6) Uani 1 1 d . . . . .
H12F H -0.1323 0.2467 0.0303 0.227 Uiso 1 1 calc R U . . .
H12G H -0.1949 0.2597 0.0427 0.227 Uiso 1 1 calc R U . . .
H12H H -0.1328 0.3180 0.0713 0.227 Uiso 1 1 calc R U . . .
C129 C -0.1471(5) 0.2988(9) 0.1637(7) 0.201(9) Uani 1 1 d . . . . .
H12I H -0.1310 0.2906 0.2003 0.302 Uiso 1 1 calc R U . . .
H12J H -0.1317 0.3446 0.1751 0.302 Uiso 1 1 calc R U . . .
H12K H -0.1939 0.2863 0.1465 0.302 Uiso 1 1 calc R U . . .
C130 C -0.1521(5) 0.1890(7) 0.0978(7) 0.145(5) Uani 1 1 d . . . . .
H13B H -0.1373 0.1630 0.0668 0.217 Uiso 1 1 calc R U . . .
H13C H -0.1376 0.1798 0.1339 0.217 Uiso 1 1 calc R U . . .
H13D H -0.1988 0.1786 0.0803 0.217 Uiso 1 1 calc R U . . .
C131 C 0.1414(3) 0.5054(3) 0.2536(3) 0.0523(18) Uani 1 1 d . . . . .
C132 C 0.1428(4) 0.5614(4) 0.2450(4) 0.0604(19) Uani 1 1 d . . . . .
C133 C 0.0859(4) 0.5801(4) 0.2303(4) 0.079(3) Uani 1 1 d . . . . .
H13E H 0.0860 0.6181 0.2242 0.095 Uiso 1 1 calc R U . . .
C134 C 0.0308(4) 0.5452(5) 0.2248(5) 0.096(3) Uani 1 1 d . . . . .
C135 C 0.0324(4) 0.4935(5) 0.2388(5) 0.089(3) Uani 1 1 d . . . . .
H13F H -0.0052 0.4713 0.2387 0.106 Uiso 1 1 calc R U . . .
C136 C 0.0876(3) 0.4724(4) 0.2532(4) 0.059(2) Uani 1 1 d . . . . .
C137 C -0.0328(5) 0.5654(8) 0.2077(9) 0.153(7) Uani 1 1 d . . . . .
C138 C -0.0410(9) 0.5698(9) 0.1362(7) 0.223(9) Uani 1 1 d . U . . .
H13G H -0.0455 0.5272 0.1050 0.334 Uiso 1 1 calc R U . . .
H13H H -0.0788 0.5846 0.1219 0.334 Uiso 1 1 calc DR U . . .
H13I H -0.0030 0.6001 0.1427 0.334 Uiso 1 1 calc R U . . .
C139 C -0.0902(5) 0.5101(7) 0.1728(6) 0.136(5) Uani 1 1 d . . . . .
H13J H -0.0782 0.4710 0.1529 0.204 Uiso 1 1 calc R U . . .
H13K H -0.1089 0.5047 0.2011 0.204 Uiso 1 1 calc R U . . .
H13L H -0.1215 0.5180 0.1412 0.204 Uiso 1 1 calc R U . . .
C140 C -0.0276(8) 0.6271(10) 0.2413(8) 0.259(11) Uani 1 1 d . U . . .
H14A H 0.0170 0.6518 0.2587 0.389 Uiso 1 1 calc R U . . .
H14B H -0.0543 0.6440 0.2150 0.389 Uiso 1 1 calc DR U . . .
H14C H -0.0417 0.6307 0.2749 0.389 Uiso 1 1 calc R U . . .
C141 C 0.2667(3) 0.5507(3) 0.1930(3) 0.0489(17) Uani 1 1 d . . . . .
C142 C 0.2248(3) 0.5893(3) 0.2018(3) 0.0521(18) Uani 1 1 d . . . . .
C143 C 0.2055(4) 0.6179(4) 0.1619(3) 0.060(2) Uani 1 1 d . . . . .
H14D H 0.1776 0.6447 0.1677 0.072 Uiso 1 1 calc R U . . .
C144 C 0.2253(4) 0.6090(4) 0.1143(4) 0.070(2) Uani 1 1 d . . . . .
C145 C 0.2655(4) 0.5700(4) 0.1061(4) 0.068(2) Uani 1 1 d . . . . .
H14E H 0.2784 0.5625 0.0725 0.081 Uiso 1 1 calc R U . . .
C146 C 0.2882(4) 0.5409(3) 0.1455(3) 0.0554(18) Uani 1 1 d . . . . .
C147 C 0.2041(5) 0.6417(5) 0.0707(5) 0.090(3) Uani 1 1 d . . . . .
C148 C 0.1561(5) 0.6795(6) 0.0848(5) 0.112(4) Uani 1 1 d . . . . .
H14F H 0.1187 0.6504 0.0808 0.169 Uiso 1 1 calc R U . . .
H14G H 0.1761 0.7136 0.1270 0.169 Uiso 1 1 calc R U . . .
H14H H 0.1429 0.6986 0.0557 0.169 Uiso 1 1 calc R U . . .
C149 C 0.1699(8) 0.5877(7) 0.0030(5) 0.154(6) Uani 1 1 d . . . . .
H14I H 0.1326 0.5593 -0.0002 0.232 Uiso 1 1 calc R U . . .
H14J H 0.1563 0.6074 -0.0256 0.232 Uiso 1 1 calc R U . . .
H14K H 0.1996 0.5627 -0.0075 0.232 Uiso 1 1 calc R U . . .
C150 C 0.2608(6) 0.6853(7) 0.0767(8) 0.164(7) Uani 1 1 d . . . . .
H15B H 0.2913 0.6609 0.0676 0.245 Uiso 1 1 calc R U . . .
H15C H 0.2477 0.7044 0.0475 0.245 Uiso 1 1 calc R U . . .
H15D H 0.2809 0.7195 0.1188 0.245 Uiso 1 1 calc R U . . .
C151 C 0.4508(3) 0.5510(3) 0.2201(3) 0.0488(17) Uani 1 1 d . . . . .
C152 C 0.4049(4) 0.5448(3) 0.1658(3) 0.0571(19) Uani 1 1 d . . . . .
C153 C 0.4229(5) 0.5787(4) 0.1348(4) 0.075(2) Uani 1 1 d . . . . .
H15E H 0.3918 0.5737 0.0970 0.090 Uiso 1 1 calc R U . . .
C154 C 0.4819(5) 0.6180(5) 0.1553(5) 0.079(3) Uani 1 1 d . . . . .
C155 C 0.5266(5) 0.6243(4) 0.2109(5) 0.076(3) Uani 1 1 d . . . . .
H15F H 0.5680 0.6521 0.2269 0.092 Uiso 1 1 calc R U . . .
C156 C 0.5128(4) 0.5906(3) 0.2448(3) 0.0566(19) Uani 1 1 d . . . . .
C157 C 0.5009(7) 0.6543(6) 0.1234(6) 0.119(4) Uani 1 1 d . . . . .
C158 C 0.4561(10) 0.6361(11) 0.0635(10) 0.249(10) Uani 1 1 d . U . . .
H15G H 0.4473 0.5897 0.0393 0.373 Uiso 1 1 calc R U . . .
H15H H 0.4165 0.6469 0.0657 0.373 Uiso 1 1 calc R U . . .
H15I H 0.4731 0.6591 0.0437 0.373 Uiso 1 1 calc R U . . .
C159 C 0.5629(7) 0.6418(7) 0.1153(7) 0.152(6) Uani 1 1 d . . . . .
H15J H 0.5561 0.5958 0.0908 0.228 Uiso 1 1 calc R U . . .
H15K H 0.5749 0.6659 0.0940 0.228 Uiso 1 1 calc R U . . .
H15L H 0.5972 0.6558 0.1559 0.228 Uiso 1 1 calc R U . . .
C160 C 0.5138(12) 0.7194(10) 0.1579(11) 0.254(10) Uani 1 1 d . U . . .
H16A H 0.5451 0.7316 0.1996 0.381 Uiso 1 1 calc R U . . .
H16B H 0.5310 0.7427 0.1384 0.381 Uiso 1 1 calc R U . . .
H16C H 0.4744 0.7304 0.1603 0.381 Uiso 1 1 calc R U . . .
C161 C 0.5862(3) 0.4910(3) 0.2963(3) 0.0511(17) Uani 1 1 d . . . . .
C162 C 0.6241(3) 0.4478(4) 0.2877(3) 0.0556(19) Uani 1 1 d . . . . .
C163 C 0.6783(4) 0.4657(4) 0.2776(5) 0.083(3) Uani 1 1 d . . . . .
H16D H 0.7051 0.4374 0.2732 0.100 Uiso 1 1 calc R U . . .
C164 C 0.6945(5) 0.5228(5) 0.2737(5) 0.097(3) Uani 1 1 d . . . . .
C165 C 0.6563(4) 0.5640(4) 0.2817(5) 0.085(3) Uani 1 1 d . . . . .
H16E H 0.6669 0.6035 0.2791 0.102 Uiso 1 1 calc R U . . .
C166 C 0.6023(4) 0.5496(4) 0.2934(4) 0.0595(19) Uani 1 1 d . . . . .
C167 C 0.7550(8) 0.5409(6) 0.2622(10) 0.176(8) Uani 1 1 d D . . . .
C168 C 0.7515(11) 0.4904(12) 0.2065(11) 0.309(13) Uani 1 1 d D U . . .
H16F H 0.7374 0.4487 0.2061 0.463 Uiso 1 1 calc R U . . .
H16G H 0.7209 0.4932 0.1708 0.463 Uiso 1 1 calc R U . . .
H16H H 0.7936 0.4949 0.2044 0.463 Uiso 1 1 calc R U . . .
C169 C 0.7746(7) 0.6079(7) 0.2749(8) 0.172(6) Uani 1 1 d D U . . .
H16I H 0.7741 0.6351 0.3148 0.258 Uiso 1 1 calc R U . . .
H16J H 0.8179 0.6178 0.2760 0.258 Uiso 1 1 calc R U . . .
H16K H 0.7452 0.6161 0.2424 0.258 Uiso 1 1 calc R U . . .
C170 C 0.8096(10) 0.5264(13) 0.3011(12) 0.270(11) Uani 1 1 d D U . . .
H17A H 0.8224 0.5561 0.3445 0.405 Uiso 1 1 calc R U . . .
H17B H 0.7969 0.4821 0.2958 0.405 Uiso 1 1 calc R U . . .
H17C H 0.8455 0.5313 0.2886 0.405 Uiso 1 1 calc R U . . .
C172 C 0.4276(3) 0.1821(3) 0.1204(3) 0.0542(18) Uani 1 1 d . . . . .
H17E H 0.4342 0.1390 0.1016 0.065 Uiso 1 1 calc R U . . .
H17F H 0.4150 0.1845 0.1550 0.065 Uiso 1 1 calc R U . . .
C173 C 0.2704(3) 0.3084(3) 0.0749(3) 0.0487(17) Uani 1 1 d . . . . .
H17G H 0.2786 0.3402 0.0588 0.058 Uiso 1 1 calc R U . . .
H17H H 0.2885 0.3309 0.1205 0.058 Uiso 1 1 calc R U . . .
C174 C 0.4523(3) 0.6616(3) 0.3652(3) 0.0478(17) Uani 1 1 d . . . . .
H17I H 0.4923 0.6683 0.3963 0.057 Uiso 1 1 calc R U . . .
C175 C 0.0889(3) 0.4148(4) 0.2709(4) 0.0594(19) Uani 1 1 d . . . . .
H17J H 0.1338 0.4142 0.2895 0.071 Uiso 1 1 calc R U . . .
H17K H 0.0705 0.4213 0.3025 0.071 Uiso 1 1 calc R U . . .
C176 C 0.2053(3) 0.6043(3) 0.2562(3) 0.0532(18) Uani 1 1 d . . . . .
H17L H 0.2021 0.6493 0.2707 0.064 Uiso 1 1 calc R U . . .
H17M H 0.2399 0.6019 0.2901 0.064 Uiso 1 1 calc R U . . .
C177 C 0.3377(4) 0.5026(4) 0.1391(3) 0.0581(19) Uani 1 1 d . . . . .
H17N H 0.3366 0.4743 0.1602 0.070 Uiso 1 1 calc R U . . .
H17O H 0.3259 0.4748 0.0948 0.070 Uiso 1 1 calc R U . . .
C178 C 0.5629(3) 0.5984(3) 0.3032(3) 0.0554(19) Uani 1 1 d . . . . .
H17P H 0.5423 0.5940 0.3310 0.066 Uiso 1 1 calc R U . . .
H17Q H 0.5918 0.6422 0.3238 0.066 Uiso 1 1 calc R U . . .
C181 C 0.0796(3) 0.2066(3) 0.1003(3) 0.0574(19) Uani 1 1 d . . . . .
H18G H 0.1142 0.1993 0.1304 0.069 Uiso 1 1 calc R U . . .
H18H H 0.0479 0.1646 0.0721 0.069 Uiso 1 1 calc R U . . .
C182 C 0.3889(4) 0.6872(4) 0.2843(3) 0.063(2) Uani 1 1 d . . . . .
H18I H 0.3960 0.7150 0.2644 0.094 Uiso 1 1 calc R U . . .
H18J H 0.3720 0.6423 0.2533 0.094 Uiso 1 1 calc R U . . .
H18K H 0.3583 0.6995 0.3032 0.094 Uiso 1 1 calc R U . . .
C186 C 0.6054(3) 0.3827(3) 0.2870(3) 0.0510(17) Uani 1 1 d . . . . .
H18P H 0.6441 0.3741 0.3109 0.061 Uiso 1 1 calc R U . . .
H18Q H 0.5756 0.3843 0.3082 0.061 Uiso 1 1 calc R U . . .
C187 C 0.5058(4) 0.7403(4) 0.3423(4) 0.063(2) Uani 1 1 d . . . . .
H18R H 0.4943 0.7597 0.3132 0.094 Uiso 1 1 calc R U . . .
H18S H 0.5224 0.7740 0.3847 0.094 Uiso 1 1 calc R U . . .
H18T H 0.5386 0.7179 0.3361 0.094 Uiso 1 1 calc R U . . .
N3 N 0.4492(3) 0.6943(3) 0.3318(3) 0.0500(14) Uani 1 1 d . . . . .
O1 O 0.6848(2) 0.8267(2) 0.7573(2) 0.0505(11) Uani 1 1 d . . . . .
O2 O 0.76128(19) 0.7385(2) 0.73607(19) 0.0442(10) Uani 1 1 d . . . . .
O3 O 0.7049(2) 0.6798(2) 0.5614(2) 0.0549(12) Uani 1 1 d . . . . .
O4 O 0.6046(2) 0.7212(2) 0.5082(2) 0.0485(11) Uani 1 1 d . . . . .
O5 O 0.46925(19) 0.74479(19) 0.50532(18) 0.0422(10) Uani 1 1 d . . . . .
O6 O 0.37372(19) 0.7014(2) 0.5359(2) 0.0462(11) Uani 1 1 d . . . . .
O7 O 0.4219(2) 0.7584(2) 0.6946(2) 0.0497(11) Uani 1 1 d . . . . .
O8 O 0.5434(2) 0.8324(2) 0.7508(2) 0.0474(11) Uani 1 1 d . . . . .
O9 O 0.65981(19) 0.7593(2) 0.63790(19) 0.0433(10) Uani 1 1 d . . . . .
O10 O 0.53875(18) 0.67546(18) 0.56266(18) 0.0378(9) Uani 1 1 d . . . . .
O11 O 0.49493(19) 0.77547(19) 0.62722(18) 0.0418(10) Uani 1 1 d . . . . .
O12 O 0.58027(19) 0.71953(19) 0.69778(18) 0.0397(10) Uani 1 1 d . . . . .
O13 O 0.56156(18) 0.59809(18) 0.67375(18) 0.0378(9) Uani 1 1 d . . . . .
O14 O 0.5006(2) 0.5495(2) 0.54827(19) 0.0471(11) Uani 1 1 d . . . . .
O15 O 0.42354(18) 0.61323(19) 0.47104(19) 0.0421(10) Uani 1 1 d . . . . .
O16 O 0.40568(17) 0.42072(17) 0.50975(16) 0.0337(9) Uani 1 1 d . U . . .
O17 O 0.3637(4) 0.5142(4) 0.5186(4) 0.140(3) Uani 1 1 d . . . . .
O18 O 0.38391(18) 0.48205(18) 0.41351(18) 0.0385(10) Uani 1 1 d . . . . .
O19 O 0.4052(2) 0.6224(2) 0.3582(2) 0.0476(11) Uani 1 1 d . . . . .
O20 O 0.30676(19) 0.54626(19) 0.35918(18) 0.0412(10) Uani 1 1 d . . . . .
O21 O 0.47644(18) 0.54206(19) 0.38209(18) 0.0397(10) Uani 1 1 d . . . . .
O22 O 0.36531(18) 0.47407(18) 0.30439(17) 0.0368(9) Uani 1 1 d . . . . .
O23 O 0.26767(18) 0.40423(19) 0.30333(18) 0.0391(10) Uani 1 1 d . . . . .
O24 O 0.4186(2) 0.3910(2) 0.22070(19) 0.0453(10) Uani 1 1 d . . . . .
O25 O 0.32495(18) 0.32328(18) 0.25364(18) 0.0387(10) Uani 1 1 d . . . . .
O26 O 0.24718(19) 0.3938(2) 0.19744(19) 0.0435(10) Uani 1 1 d . . . . .
O28 O 0.48442(19) 0.2923(2) 0.24426(19) 0.0429(10) Uani 1 1 d . . . . .
O29 O 0.3597(2) 0.2662(2) 0.1566(2) 0.0496(11) Uani 1 1 d . . . . .
O30 O 0.2127(2) 0.2640(2) 0.14182(19) 0.0488(11) Uani 1 1 d . . . . .
O31 O 0.14822(19) 0.3213(2) 0.2103(2) 0.0485(11) Uani 1 1 d . . . . .
O32 O 0.19379(19) 0.4833(2) 0.2637(2) 0.0470(11) Uani 1 1 d . . . . .
O33 O 0.2881(2) 0.5239(2) 0.2321(2) 0.0489(11) Uani 1 1 d . . . . .
O34 O 0.4371(2) 0.5195(2) 0.25170(19) 0.0471(11) Uani 1 1 d . . . . .
O35 O 0.53478(19) 0.4757(2) 0.3083(2) 0.0459(11) Uani 1 1 d . . . . .
O36 O 0.36868(18) 0.35383(18) 0.37409(18) 0.0376(9) Uani 1 1 d . . . . .
O40 O 0.46343(18) 0.66323(19) 0.61533(18) 0.0388(10) Uani 1 1 d . . . . .
Ti1 Ti 0.40302(5) 0.32224(5) 0.23618(5) 0.0400(3) Uani 1 1 d . . . . .
Ti2 Ti 0.45059(5) 0.47042(5) 0.29377(5) 0.0400(3) Uani 1 1 d . . . . .
Ti3 Ti 0.23041(5) 0.32267(6) 0.22115(5) 0.0423(3) Uani 1 1 d . . . . .
Ti4 Ti 0.27321(5) 0.47604(5) 0.27099(5) 0.0406(3) Uani 1 1 d . . . . .
Ti5 Ti 0.35231(5) 0.40786(5) 0.33326(5) 0.0361(3) Uani 1 1 d . . . . .
Ti6 Ti 0.62474(5) 0.68234(6) 0.56022(5) 0.0432(3) Uani 1 1 d . . . . .
Ti7 Ti 0.66798(5) 0.74416(5) 0.70303(5) 0.0408(3) Uani 1 1 d . . . . .
Ti8 Ti 0.49912(5) 0.74974(5) 0.69388(5) 0.0409(3) Uani 1 1 d . . . . .
Ti9 Ti 0.45594(5) 0.69797(5) 0.54581(5) 0.0375(3) Uani 1 1 d . . . . .
Ti10 Ti 0.53300(5) 0.63428(5) 0.61317(5) 0.0366(3) Uani 1 1 d . . . . .
Ti11 Ti 0.43175(8) 0.48120(8) 0.48900(8) 0.0780(5) Uani 1 1 d . . . . .
Ti12 Ti 0.39921(5) 0.55853(5) 0.39625(5) 0.0383(3) Uani 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
C1 O1 1.369(7) . ?
C1 C6 1.394(10) . ?
C1 C2 1.397(9) . ?
C2 C3 1.385(10) . ?
C2 C81 1.503(9) . ?
C3 C4 1.407(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(11) . ?
C4 C7 1.537(12) . ?
C5 C6 1.395(10) . ?
C5 H5A 0.9500 . ?
C6 C82 1.504(10) . ?
C7 C8 1.461(19) . ?
C7 C9 1.504(15) . ?
C7 C10 1.526(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O2 1.390(8) . ?
C11 C12 1.391(10) . ?
C11 C16 1.418(10) . ?
C12 C13 1.405(10) . ?
C12 C83 1.500(10) . ?
C13 C14 1.365(12) . ?
C13 H13A 0.9500 . ?
C14 C15 1.401(12) . ?
C14 C17 1.539(12) . ?
C15 C16 1.384(10) . ?
C15 H15A 0.9500 . ?
C16 C82 1.530(11) . ?
C17 C19 1.505(15) . ?
C17 C20 1.517(16) . ?
C17 C18 1.561(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O3 1.350(8) . ?
C21 C22 1.389(10) . ?
C21 C26 1.390(10) . ?
C22 C23 1.407(10) . ?
C22 C84 1.501(10) . ?
C23 C24 1.401(12) . ?
C23 H23A 0.9500 . ?
C24 C25 1.367(11) . ?
C24 C27 1.543(12) . ?
C25 C26 1.412(10) . ?
C25 H25A 0.9500 . ?
C26 C83 1.514(10) . ?
C27 C30 1.46(2) . ?
C27 C28 1.475(16) . ?
C27 C29 1.535(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O4 1.367(7) . ?
C31 C36 1.398(9) . ?
C31 C32 1.404(10) . ?
C32 C33 1.384(10) . ?
C32 C84 1.510(10) . ?
C33 C34 1.384(12) . ?
C33 H33A 0.9500 . ?
C34 C35 1.404(12) . ?
C34 C37 1.531(12) . ?
C35 C36 1.387(10) . ?
C35 H35A 0.9500 . ?
C36 C85 1.517(9) . ?
C37 C38 1.385(18) . ?
C37 C39 1.469(14) . ?
C37 C40 1.67(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O5 1.347(7) . ?
C41 C46 1.399(9) . ?
C41 C42 1.401(9) . ?
C42 C43 1.393(9) . ?
C42 C85 1.528(9) . ?
C43 C44 1.383(9) . ?
C43 H43A 0.9500 . ?
C44 C45 1.389(9) . ?
C44 C47 1.548(9) . ?
C45 C46 1.386(9) . ?
C45 H45A 0.9500 . ?
C46 C86 1.499(9) . ?
C47 C48 1.505(10) . ?
C47 C49 1.548(10) . ?
C47 C50 1.557(11) . ?
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 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 O6 1.340(7) . ?
C51 C56 1.373(10) . ?
C51 C52 1.400(9) . ?
C52 C53 1.386(10) . ?
C52 C86 1.524(9) . ?
C53 C54 1.399(12) . ?
C53 H53A 0.9500 . ?
C54 C55 1.394(13) . ?
C54 C57 1.551(14) . ?
C55 C56 1.406(11) . ?
C55 H55A 0.9500 . ?
C56 C87 1.530(10) . ?
C57 C59 1.408(16) . ?
C57 C58 1.55(2) . ?
C57 C60 1.74(2) . ?
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 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 O7 1.371(8) . ?
C61 C62 1.386(10) . ?
C61 C66 1.393(10) . ?
C62 C63 1.431(10) . ?
C62 C87 1.490(11) . ?
C63 C64 1.362(12) . ?
C63 H63A 0.9500 . ?
C64 C65 1.374(13) . ?
C64 C67 1.550(12) . ?
C65 C66 1.393(10) . ?
C65 H65A 0.9500 . ?
C66 C88 1.504(11) . ?
C67 C70 1.476(18) . ?
C67 C69 1.522(17) . ?
C67 C68 1.533(17) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 O8 1.359(8) . ?
C71 C76 1.378(9) . ?
C71 C72 1.425(9) . ?
C72 C73 1.393(10) . ?
C72 C88 1.504(10) . ?
C73 C74 1.393(10) . ?
C73 H73A 0.9500 . ?
C74 C75 1.367(10) . ?
C74 C77 1.541(10) . ?
C75 C76 1.394(9) . ?
C75 H75A 0.9500 . ?
C76 C81 1.512(9) . ?
C77 C79 1.392(16) . ?
C77 C78 1.429(13) . ?
C77 C80 1.595(18) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
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 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C91 O28 1.394(7) . ?
C91 C96 1.401(10) . ?
C91 C92 1.404(10) . ?
C92 C93 1.410(10) . ?
C92 C186 1.503(10) . ?
C93 C94 1.373(11) . ?
C93 H93A 0.9500 . ?
C94 C95 1.387(11) . ?
C94 C97 1.540(11) . ?
C95 C96 1.383(10) . ?
C95 H95A 0.9500 . ?
C96 C172 1.518(10) . ?
C97 C99 1.503(15) . ?
C97 C100 1.506(16) . ?
C97 C98 1.512(17) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 O29 1.372(7) . ?
C101 C102 1.381(9) . ?
C101 C106 1.393(9) . ?
C102 C103 1.392(10) . ?
C102 C173 1.509(10) . ?
C103 C104 1.379(11) . ?
C103 H10G 0.9500 . ?
C104 C105 1.395(11) . ?
C104 C107 1.508(12) . ?
C105 C106 1.394(10) . ?
C105 H10H 0.9500 . ?
C106 C172 1.493(9) . ?
C107 C108 1.376(18) . ?
C107 C110 1.492(16) . ?
C107 C109 1.571(18) . ?
C108 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 O30 1.355(8) . ?
C111 C112 1.399(9) . ?
C111 C116 1.424(10) . ?
C112 C113 1.378(9) . ?
C112 C173 1.513(9) . ?
C113 C114 1.392(10) . ?
C113 H11D 0.9500 . ?
C114 C115 1.398(11) . ?
C114 C117 1.546(11) . ?
C115 C116 1.368(10) . ?
C115 H11E 0.9500 . ?
C116 C181 1.505(10) . ?
C117 C119 1.488(13) . ?
C117 C118 1.497(13) . ?
C117 C120 1.585(15) . ?
C118 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 O31 1.367(8) . ?
C121 C126 1.390(10) . ?
C121 C122 1.405(10) . ?
C122 C123 1.389(10) . ?
C122 C175 1.511(11) . ?
C123 C124 1.374(11) . ?
C123 H12D 0.9500 . ?
C124 C125 1.385(11) . ?
C124 C127 1.549(10) . ?
C125 C126 1.402(10) . ?
C125 H12E 0.9500 . ?
C126 C181 1.510(10) . ?
C127 C129 1.468(16) . ?
C127 C128 1.498(13) . ?
C127 C130 1.545(15) . ?
C128 H12F 0.9800 . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C129 H12J 0.9800 . ?
C129 H12K 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C130 H13D 0.9800 . ?
C131 O32 1.346(8) . ?
C131 C136 1.370(10) . ?
C131 C132 1.391(10) . ?
C132 C133 1.402(10) . ?
C132 C176 1.526(10) . ?
C133 C134 1.356(12) . ?
C133 H13E 0.9500 . ?
C134 C135 1.371(12) . ?
C134 C137 1.560(12) . ?
C135 C136 1.397(10) . ?
C135 H13F 0.9500 . ?
C136 C175 1.558(10) . ?
C137 C140 1.34(2) . ?
C137 C139 1.481(18) . ?
C137 C138 1.80(2) . ?
C138 H13G 0.9800 . ?
C138 H13H 0.9800 . ?
C138 H13I 0.9800 . ?
C139 H13J 0.9800 . ?
C139 H13K 0.9800 . ?
C139 H13L 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 O33 1.351(7) . ?
C141 C146 1.391(10) . ?
C141 C142 1.400(10) . ?
C142 C143 1.391(10) . ?
C142 C176 1.513(10) . ?
C143 C144 1.371(11) . ?
C143 H14D 0.9500 . ?
C144 C145 1.373(11) . ?
C144 C147 1.546(11) . ?
C145 C146 1.405(10) . ?
C145 H14E 0.9500 . ?
C146 C177 1.531(10) . ?
C147 C150 1.483(15) . ?
C147 C148 1.531(14) . ?
C147 C149 1.568(16) . ?
C148 H14F 0.9800 . ?
C148 H14G 0.9800 . ?
C148 H14H 0.9800 . ?
C149 H14I 0.9800 . ?
C149 H14J 0.9800 . ?
C149 H14K 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C150 H15D 0.9800 . ?
C151 O34 1.343(7) . ?
C151 C152 1.385(10) . ?
C151 C156 1.403(10) . ?
C152 C153 1.410(10) . ?
C152 C177 1.514(11) . ?
C153 C154 1.360(13) . ?
C153 H15E 0.9500 . ?
C154 C155 1.395(13) . ?
C154 C157 1.481(12) . ?
C155 C156 1.434(10) . ?
C155 H15F 0.9500 . ?
C156 C178 1.487(10) . ?
C157 C160 1.38(2) . ?
C157 C158 1.40(2) . ?
C157 C159 1.543(17) . ?
C158 H15G 0.9800 . ?
C158 H15H 0.9800 . ?
C158 H15I 0.9800 . ?
C159 H15J 0.9800 . ?
C159 H15K 0.9800 . ?
C159 H15L 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 O35 1.349(8) . ?
C161 C166 1.400(10) . ?
C161 C162 1.402(10) . ?
C162 C163 1.392(10) . ?
C162 C186 1.514(10) . ?
C163 C164 1.381(12) . ?
C163 H16D 0.9500 . ?
C164 C165 1.374(12) . ?
C164 C167 1.548(13) . ?
C165 C166 1.394(10) . ?
C165 H16E 0.9500 . ?
C166 C178 1.526(10) . ?
C167 C168 1.434(15) . ?
C167 C169 1.450(13) . ?
C167 C170 1.484(16) . ?
C168 H16F 0.9800 . ?
C168 H16G 0.9800 . ?
C168 H16H 0.9800 . ?
C169 H16I 0.9800 . ?
C169 H16J 0.9800 . ?
C169 H16K 0.9800 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C172 H17E 0.9900 . ?
C172 H17F 0.9900 . ?
C173 H17G 0.9900 . ?
C173 H17H 0.9900 . ?
C174 O19 1.248(8) . ?
C174 N3 1.320(8) . ?
C174 H17I 0.9500 . ?
C175 H17J 0.9900 . ?
C175 H17K 0.9900 . ?
C176 H17L 0.9900 . ?
C176 H17M 0.9900 . ?
C177 H17N 0.9900 . ?
C177 H17O 0.9900 . ?
C178 H17P 0.9900 . ?
C178 H17Q 0.9900 . ?
C181 H18G 0.9900 . ?
C181 H18H 0.9900 . ?
C182 N3 1.458(9) . ?
C182 H18I 0.9800 . ?
C182 H18J 0.9800 . ?
C182 H18K 0.9800 . ?
C186 H18P 0.9900 . ?
C186 H18Q 0.9900 . ?
C187 N3 1.464(9) . ?
C187 H18R 0.9800 . ?
C187 H18S 0.9800 . ?
C187 H18T 0.9800 . ?
O1 Ti7 1.805(4) . ?
O2 Ti3 2.069(4) 2_666 ?
O2 Ti7 2.073(4) . ?
O3 Ti6 1.835(4) . ?
O4 Ti6 1.828(4) . ?
O5 Ti9 1.807(4) . ?
O6 Ti9 1.835(4) . ?
O7 Ti8 1.810(4) . ?
O8 Ti8 1.835(4) . ?
O9 Ti7 1.767(4) . ?
O9 Ti6 1.945(4) . ?
O10 Ti10 1.882(4) . ?
O10 Ti6 1.981(4) . ?
O10 Ti9 1.983(4) . ?
O11 Ti8 1.965(4) . ?
O11 Ti9 2.002(4) . ?
O12 Ti7 1.973(4) . ?
O12 Ti8 2.048(4) . ?
O12 Ti10 2.141(4) . ?
O12 Ti1 2.179(4) 2_666 ?
O13 Ti10 1.980(4) . ?
O13 Ti5 2.053(4) 2_666 ?
O13 Ti2 2.070(4) 2_666 ?
O13 Ti1 2.156(4) 2_666 ?
O14 Ti11 1.849(5) . ?
O14 Ti10 1.905(4) . ?
O14 Ti11 2.119(5) 2_666 ?
O15 Ti12 1.703(4) . ?
O15 Ti9 2.007(4) . ?
O16 Ti11 1.775(4) . ?
O16 Ti6 2.248(4) 2_666 ?
O17 Ti11 2.043(9) . ?
O18 Ti11 1.885(4) . ?
O18 Ti5 1.954(4) . ?
O18 Ti12 1.996(4) . ?
O19 Ti12 2.056(4) . ?
O20 Ti12 1.962(4) . ?
O20 Ti4 2.042(4) . ?
O21 Ti12 1.966(4) . ?
O21 Ti2 2.075(4) . ?
O22 Ti5 1.959(4) . ?
O22 Ti4 2.022(4) . ?
O22 Ti2 2.063(4) . ?
O22 Ti12 2.235(4) . ?
O23 Ti5 1.823(4) . ?
O23 Ti3 2.058(4) . ?
O23 Ti4 2.117(4) . ?
O24 Ti1 1.800(4) . ?
O24 Ti2 1.916(4) . ?
O25 Ti1 1.975(4) . ?
O25 Ti3 2.054(4) . ?
O25 Ti5 2.075(4) . ?
O25 Ti7 2.210(4) 2_666 ?
O26 Ti4 1.969(4) . ?
O26 Ti3 1.990(4) . ?
O28 Ti1 2.040(4) . ?
O28 Ti8 2.093(4) 2_666 ?
O29 Ti1 1.798(4) . ?
O30 Ti3 1.842(4) . ?
O31 Ti3 1.810(4) . ?
O32 Ti4 1.804(4) . ?
O33 Ti4 1.802(4) . ?
O34 Ti2 1.814(4) . ?
O35 Ti2 1.826(4) . ?
O36 Ti5 1.896(4) . ?
O36 Ti6 2.094(4) 2_666 ?
O36 Ti10 2.141(4) 2_666 ?
O36 Ti7 2.221(4) 2_666 ?
O40 Ti10 1.808(4) . ?
O40 Ti8 2.074(4) . ?
O40 Ti9 2.158(4) . ?
Ti1 O13 2.156(4) 2_666 ?
Ti1 O12 2.179(4) 2_666 ?
Ti1 Ti2 3.0929(16) . ?
Ti1 Ti5 3.1758(15) . ?
Ti1 Ti7 3.1853(16) 2_666 ?
Ti1 Ti10 3.3133(15) 2_666 ?
Ti1 Ti8 3.3852(15) 2_666 ?
Ti2 O13 2.070(4) 2_666 ?
Ti2 Ti5 3.1503(15) . ?
Ti2 Ti12 3.2993(16) . ?
Ti3 O2 2.069(4) 2_666 ?
Ti3 Ti5 3.0531(15) . ?
Ti3 Ti4 3.2118(16) . ?
Ti4 Ti5 2.9908(15) . ?
Ti4 Ti12 3.2391(16) . ?
Ti5 O13 2.053(4) 2_666 ?
Ti5 Ti10 2.9998(15) 2_666 ?
Ti5 Ti12 3.1393(15) . ?
Ti6 O36 2.094(4) 2_666 ?
Ti6 O16 2.248(4) 2_666 ?
Ti6 Ti7 3.1117(16) . ?
Ti6 Ti10 3.1323(15) . ?
Ti7 O25 2.210(4) 2_666 ?
Ti7 O36 2.221(4) 2_666 ?
Ti7 Ti1 3.1855(16) 2_666 ?
Ti7 Ti5 3.2341(15) 2_666 ?
Ti7 Ti10 3.2684(16) . ?
Ti8 O28 2.093(4) 2_666 ?
Ti8 Ti10 3.0671(15) . ?
Ti8 Ti9 3.2435(15) . ?
Ti8 Ti1 3.3852(15) 2_666 ?
Ti9 Ti10 2.9569(14) . ?
Ti10 O36 2.141(4) 2_666 ?
Ti10 Ti5 2.9999(15) 2_666 ?
Ti10 Ti1 3.3134(15) 2_666 ?
Ti11 O14 2.119(5) 2_666 ?
Ti11 Ti11 2.960(3) 2_666 ?
Ti11 Ti10 3.353(2) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 117.5(6) . . ?
O1 C1 C2 121.8(6) . . ?
C6 C1 C2 120.7(6) . . ?
C3 C2 C1 117.4(6) . . ?
C3 C2 C81 119.3(6) . . ?
C1 C2 C81 123.3(6) . . ?
C2 C3 C4 123.9(7) . . ?
C2 C3 H3A 118.0 . . ?
C4 C3 H3A 118.0 . . ?
C5 C4 C3 116.7(7) . . ?
C5 C4 C7 122.9(8) . . ?
C3 C4 C7 120.4(8) . . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C1 C6 C5 120.0(7) . . ?
C1 C6 C82 119.2(6) . . ?
C5 C6 C82 120.5(7) . . ?
C8 C7 C9 107.7(11) . . ?
C8 C7 C10 111.5(14) . . ?
C9 C7 C10 107.6(13) . . ?
C8 C7 C4 109.7(12) . . ?
C9 C7 C4 111.3(8) . . ?
C10 C7 C4 109.0(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C12 120.5(6) . . ?
O2 C11 C16 118.8(6) . . ?
C12 C11 C16 120.5(6) . . ?
C11 C12 C13 117.7(8) . . ?
C11 C12 C83 121.6(6) . . ?
C13 C12 C83 120.6(7) . . ?
C14 C13 C12 123.5(8) . . ?
C14 C13 H13A 118.3 . . ?
C12 C13 H13A 118.3 . . ?
C13 C14 C15 117.5(7) . . ?
C13 C14 C17 122.5(9) . . ?
C15 C14 C17 119.9(9) . . ?
C16 C15 C14 122.1(8) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C11 118.6(8) . . ?
C15 C16 C82 116.9(7) . . ?
C11 C16 C82 124.5(6) . . ?
C19 C17 C20 108.1(13) . . ?
C19 C17 C14 111.0(9) . . ?
C20 C17 C14 107.2(9) . . ?
C19 C17 C18 108.4(11) . . ?
C20 C17 C18 110.1(11) . . ?
C14 C17 C18 112.0(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C22 119.4(6) . . ?
O3 C21 C26 119.1(6) . . ?
C22 C21 C26 121.5(6) . . ?
C21 C22 C23 117.8(7) . . ?
C21 C22 C84 121.7(6) . . ?
C23 C22 C84 120.5(7) . . ?
C24 C23 C22 122.3(8) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C25 C24 C23 117.6(7) . . ?
C25 C24 C27 121.8(8) . . ?
C23 C24 C27 120.5(8) . . ?
C24 C25 C26 122.3(7) . . ?
C24 C25 H25A 118.9 . . ?
C26 C25 H25A 118.9 . . ?
C21 C26 C25 118.3(7) . . ?
C21 C26 C83 121.2(6) . . ?
C25 C26 C83 120.4(7) . . ?
C30 C27 C28 112.4(15) . . ?
C30 C27 C29 104.0(15) . . ?
C28 C27 C29 109.5(14) . . ?
C30 C27 C24 108.8(13) . . ?
C28 C27 C24 113.6(10) . . ?
C29 C27 C24 107.9(10) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C36 119.4(6) . . ?
O4 C31 C32 119.4(6) . . ?
C36 C31 C32 121.2(6) . . ?
C33 C32 C31 118.3(7) . . ?
C33 C32 C84 118.5(7) . . ?
C31 C32 C84 123.2(6) . . ?
C32 C33 C34 123.1(7) . . ?
C32 C33 H33A 118.4 . . ?
C34 C33 H33A 118.4 . . ?
C33 C34 C35 116.5(7) . . ?
C33 C34 C37 122.8(8) . . ?
C35 C34 C37 120.7(9) . . ?
C36 C35 C34 123.3(8) . . ?
C36 C35 H35A 118.3 . . ?
C34 C35 H35A 118.3 . . ?
C35 C36 C31 117.6(7) . . ?
C35 C36 C85 120.3(6) . . ?
C31 C36 C85 122.1(6) . . ?
C38 C37 C39 124.7(13) . . ?
C38 C37 C34 111.4(10) . . ?
C39 C37 C34 111.1(8) . . ?
C38 C37 C40 95.3(12) . . ?
C39 C37 C40 102.9(12) . . ?
C34 C37 C40 108.7(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 C46 120.2(6) . . ?
O5 C41 C42 118.6(5) . . ?
C46 C41 C42 121.2(6) . . ?
C43 C42 C41 117.9(6) . . ?
C43 C42 C85 121.8(6) . . ?
C41 C42 C85 120.2(5) . . ?
C44 C43 C42 123.1(6) . . ?
C44 C43 H43A 118.5 . . ?
C42 C43 H43A 118.5 . . ?
C43 C44 C45 116.5(6) . . ?
C43 C44 C47 123.3(6) . . ?
C45 C44 C47 120.2(6) . . ?
C46 C45 C44 123.8(6) . . ?
C46 C45 H45A 118.1 . . ?
C44 C45 H45A 118.1 . . ?
C45 C46 C41 117.5(6) . . ?
C45 C46 C86 120.2(6) . . ?
C41 C46 C86 122.1(6) . . ?
C48 C47 C49 109.7(6) . . ?
C48 C47 C44 112.4(6) . . ?
C49 C47 C44 108.5(6) . . ?
C48 C47 C50 109.3(6) . . ?
C49 C47 C50 108.7(6) . . ?
C44 C47 C50 108.3(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 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O6 C51 C56 119.3(6) . . ?
O6 C51 C52 119.5(6) . . ?
C56 C51 C52 121.1(6) . . ?
C53 C52 C51 118.9(7) . . ?
C53 C52 C86 118.2(6) . . ?
C51 C52 C86 122.5(6) . . ?
C52 C53 C54 122.3(8) . . ?
C52 C53 H53A 118.8 . . ?
C54 C53 H53A 118.8 . . ?
C55 C54 C53 116.3(8) . . ?
C55 C54 C57 122.5(9) . . ?
C53 C54 C57 121.1(9) . . ?
C54 C55 C56 123.0(8) . . ?
C54 C55 H55A 118.5 . . ?
C56 C55 H55A 118.5 . . ?
C51 C56 C55 118.1(7) . . ?
C51 C56 C87 122.4(6) . . ?
C55 C56 C87 119.6(7) . . ?
C59 C57 C58 119.7(15) . . ?
C59 C57 C54 113.8(10) . . ?
C58 C57 C54 107.3(13) . . ?
C59 C57 C60 106.6(16) . . ?
C58 C57 C60 100.9(11) . . ?
C54 C57 C60 107.1(12) . . ?
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 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O7 C61 C62 118.8(7) . . ?
O7 C61 C66 120.3(6) . . ?
C62 C61 C66 121.0(7) . . ?
C61 C62 C63 117.7(8) . . ?
C61 C62 C87 123.1(6) . . ?
C63 C62 C87 119.1(8) . . ?
C64 C63 C62 122.2(8) . . ?
C64 C63 H63A 118.9 . . ?
C62 C63 H63A 118.9 . . ?
C63 C64 C65 117.7(7) . . ?
C63 C64 C67 121.3(10) . . ?
C65 C64 C67 120.9(10) . . ?
C64 C65 C66 123.2(8) . . ?
C64 C65 H65A 118.4 . . ?
C66 C65 H65A 118.4 . . ?
C61 C66 C65 118.1(8) . . ?
C61 C66 C88 121.1(6) . . ?
C65 C66 C88 120.8(7) . . ?
C70 C67 C69 109.3(12) . . ?
C70 C67 C68 114.4(14) . . ?
C69 C67 C68 104.7(12) . . ?
C70 C67 C64 109.9(10) . . ?
C69 C67 C64 111.5(10) . . ?
C68 C67 C64 107.0(9) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O8 C71 C76 120.6(6) . . ?
O8 C71 C72 118.4(6) . . ?
C76 C71 C72 121.0(6) . . ?
C73 C72 C71 117.7(6) . . ?
C73 C72 C88 119.7(6) . . ?
C71 C72 C88 122.5(6) . . ?
C72 C73 C74 122.2(7) . . ?
C72 C73 H73A 118.9 . . ?
C74 C73 H73A 118.9 . . ?
C75 C74 C73 117.4(7) . . ?
C75 C74 C77 122.7(7) . . ?
C73 C74 C77 119.9(7) . . ?
C74 C75 C76 123.7(7) . . ?
C74 C75 H75A 118.1 . . ?
C76 C75 H75A 118.1 . . ?
C71 C76 C75 117.9(6) . . ?
C71 C76 C81 120.4(6) . . ?
C75 C76 C81 121.7(6) . . ?
C79 C77 C78 119.1(12) . . ?
C79 C77 C74 109.7(9) . . ?
C78 C77 C74 114.5(8) . . ?
C79 C77 C80 101.4(13) . . ?
C78 C77 C80 101.8(12) . . ?
C74 C77 C80 108.7(8) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C2 C81 C76 112.2(6) . . ?
C2 C81 H81A 109.2 . . ?
C76 C81 H81A 109.2 . . ?
C2 C81 H81B 109.2 . . ?
C76 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C6 C82 C16 110.5(6) . . ?
C6 C82 H82A 109.6 . . ?
C16 C82 H82A 109.6 . . ?
C6 C82 H82B 109.6 . . ?
C16 C82 H82B 109.6 . . ?
H82A C82 H82B 108.1 . . ?
C12 C83 C26 114.4(6) . . ?
C12 C83 H83A 108.7 . . ?
C26 C83 H83A 108.7 . . ?
C12 C83 H83B 108.7 . . ?
C26 C83 H83B 108.7 . . ?
H83A C83 H83B 107.6 . . ?
C22 C84 C32 114.9(7) . . ?
C22 C84 H84A 108.5 . . ?
C32 C84 H84A 108.5 . . ?
C22 C84 H84B 108.5 . . ?
C32 C84 H84B 108.5 . . ?
H84A C84 H84B 107.5 . . ?
C36 C85 C42 114.4(6) . . ?
C36 C85 H85A 108.7 . . ?
C42 C85 H85A 108.7 . . ?
C36 C85 H85B 108.7 . . ?
C42 C85 H85B 108.7 . . ?
H85A C85 H85B 107.6 . . ?
C46 C86 C52 117.1(6) . . ?
C46 C86 H86A 108.0 . . ?
C52 C86 H86A 108.0 . . ?
C46 C86 H86B 108.0 . . ?
C52 C86 H86B 108.0 . . ?
H86A C86 H86B 107.3 . . ?
C62 C87 C56 113.5(7) . . ?
C62 C87 H87A 108.9 . . ?
C56 C87 H87A 108.9 . . ?
C62 C87 H87B 108.9 . . ?
C56 C87 H87B 108.9 . . ?
H87A C87 H87B 107.7 . . ?
C66 C88 C72 114.4(6) . . ?
C66 C88 H88A 108.7 . . ?
C72 C88 H88A 108.7 . . ?
C66 C88 H88B 108.7 . . ?
C72 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
O28 C91 C96 120.5(6) . . ?
O28 C91 C92 119.1(6) . . ?
C96 C91 C92 120.3(6) . . ?
C91 C92 C93 117.4(7) . . ?
C91 C92 C186 122.4(6) . . ?
C93 C92 C186 120.2(7) . . ?
C94 C93 C92 123.5(7) . . ?
C94 C93 H93A 118.2 . . ?
C92 C93 H93A 118.2 . . ?
C93 C94 C95 116.9(7) . . ?
C93 C94 C97 121.6(8) . . ?
C95 C94 C97 121.4(8) . . ?
C96 C95 C94 122.9(7) . . ?
C96 C95 H95A 118.5 . . ?
C94 C95 H95A 118.5 . . ?
C95 C96 C91 119.0(7) . . ?
C95 C96 C172 116.6(7) . . ?
C91 C96 C172 124.4(6) . . ?
C99 C97 C100 109.1(11) . . ?
C99 C97 C98 114.6(11) . . ?
C100 C97 C98 102.0(11) . . ?
C99 C97 C94 111.1(9) . . ?
C100 C97 C94 107.6(8) . . ?
C98 C97 C94 111.8(9) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10D 109.5 . . ?
C97 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C97 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
O29 C101 C102 121.8(6) . . ?
O29 C101 C106 116.5(6) . . ?
C102 C101 C106 121.7(6) . . ?
C101 C102 C103 116.8(6) . . ?
C101 C102 C173 124.0(6) . . ?
C103 C102 C173 119.2(6) . . ?
C104 C103 C102 125.0(7) . . ?
C104 C103 H10G 117.5 . . ?
C102 C103 H10G 117.5 . . ?
C103 C104 C105 115.4(7) . . ?
C103 C104 C107 123.3(7) . . ?
C105 C104 C107 121.2(8) . . ?
C106 C105 C104 122.8(7) . . ?
C106 C105 H10H 118.6 . . ?
C104 C105 H10H 118.6 . . ?
C101 C106 C105 118.2(7) . . ?
C101 C106 C172 117.9(6) . . ?
C105 C106 C172 123.4(7) . . ?
C108 C107 C110 105.3(13) . . ?
C108 C107 C104 110.8(11) . . ?
C110 C107 C104 114.7(9) . . ?
C108 C107 C109 113.3(14) . . ?
C110 C107 C109 104.7(12) . . ?
C104 C107 C109 107.9(9) . . ?
C107 C108 H10I 109.5 . . ?
C107 C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C107 C108 H10K 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C107 C109 H10L 109.5 . . ?
C107 C109 H10M 109.5 . . ?
H10L C109 H10M 109.5 . . ?
C107 C109 H10N 109.5 . . ?
H10L C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O30 C111 C112 120.0(6) . . ?
O30 C111 C116 119.9(6) . . ?
C112 C111 C116 120.1(6) . . ?
C113 C112 C111 119.0(6) . . ?
C113 C112 C173 120.7(6) . . ?
C111 C112 C173 120.3(6) . . ?
C112 C113 C114 122.3(7) . . ?
C112 C113 H11D 118.9 . . ?
C114 C113 H11D 118.9 . . ?
C113 C114 C115 117.5(7) . . ?
C113 C114 C117 122.5(7) . . ?
C115 C114 C117 120.0(7) . . ?
C116 C115 C114 122.8(7) . . ?
C116 C115 H11E 118.6 . . ?
C114 C115 H11E 118.6 . . ?
C115 C116 C111 118.2(7) . . ?
C115 C116 C181 121.6(7) . . ?
C111 C116 C181 120.2(6) . . ?
C119 C117 C118 111.8(9) . . ?
C119 C117 C114 111.8(7) . . ?
C118 C117 C114 111.2(8) . . ?
C119 C117 C120 107.6(10) . . ?
C118 C117 C120 106.5(9) . . ?
C114 C117 C120 107.6(8) . . ?
C117 C118 H11F 109.5 . . ?
C117 C118 H11G 109.5 . . ?
H11F C118 H11G 109.5 . . ?
C117 C118 H11H 109.5 . . ?
H11F C118 H11H 109.5 . . ?
H11G C118 H11H 109.5 . . ?
C117 C119 H11I 109.5 . . ?
C117 C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
C117 C119 H11K 109.5 . . ?
H11I C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O31 C121 C126 118.9(7) . . ?
O31 C121 C122 120.5(6) . . ?
C126 C121 C122 120.6(6) . . ?
C123 C122 C121 117.9(7) . . ?
C123 C122 C175 119.8(7) . . ?
C121 C122 C175 122.3(6) . . ?
C124 C123 C122 123.4(8) . . ?
C124 C123 H12D 118.3 . . ?
C122 C123 H12D 118.3 . . ?
C123 C124 C125 117.2(7) . . ?
C123 C124 C127 120.7(8) . . ?
C125 C124 C127 122.1(8) . . ?
C124 C125 C126 122.4(8) . . ?
C124 C125 H12E 118.8 . . ?
C126 C125 H12E 118.8 . . ?
C121 C126 C125 118.3(7) . . ?
C121 C126 C181 121.8(6) . . ?
C125 C126 C181 119.9(7) . . ?
C129 C127 C128 111.0(12) . . ?
C129 C127 C130 108.3(10) . . ?
C128 C127 C130 107.1(10) . . ?
C129 C127 C124 112.3(8) . . ?
C128 C127 C124 108.4(7) . . ?
C130 C127 C124 109.7(8) . . ?
C127 C128 H12F 109.5 . . ?
C127 C128 H12G 109.5 . . ?
H12F C128 H12G 109.5 . . ?
C127 C128 H12H 109.5 . . ?
H12F C128 H12H 109.5 . . ?
H12G C128 H12H 109.5 . . ?
C127 C129 H12I 109.5 . . ?
C127 C129 H12J 109.5 . . ?
H12I C129 H12J 109.5 . . ?
C127 C129 H12K 109.5 . . ?
H12I C129 H12K 109.5 . . ?
H12J C129 H12K 109.5 . . ?
C127 C130 H13B 109.5 . . ?
C127 C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C127 C130 H13D 109.5 . . ?
H13B C130 H13D 109.5 . . ?
H13C C130 H13D 109.5 . . ?
O32 C131 C136 118.7(6) . . ?
O32 C131 C132 120.2(6) . . ?
C136 C131 C132 121.1(6) . . ?
C131 C132 C133 118.1(7) . . ?
C131 C132 C176 121.2(6) . . ?
C133 C132 C176 120.5(7) . . ?
C134 C133 C132 121.6(8) . . ?
C134 C133 H13E 119.2 . . ?
C132 C133 H13E 119.2 . . ?
C133 C134 C135 118.6(8) . . ?
C133 C134 C137 121.8(8) . . ?
C135 C134 C137 119.5(8) . . ?
C134 C135 C136 122.1(8) . . ?
C134 C135 H13F 119.0 . . ?
C136 C135 H13F 119.0 . . ?
C131 C136 C135 118.0(7) . . ?
C131 C136 C175 120.7(6) . . ?
C135 C136 C175 121.2(7) . . ?
C140 C137 C139 129.3(12) . . ?
C140 C137 C134 114.1(13) . . ?
C139 C137 C134 113.3(10) . . ?
C140 C137 C138 98.2(11) . . ?
C139 C137 C138 88.4(13) . . ?
C134 C137 C138 102.1(11) . . ?
C137 C138 H13G 109.5 . . ?
C137 C138 H13H 109.5 . . ?
H13G C138 H13H 109.5 . . ?
C137 C138 H13I 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C137 C139 H13J 109.5 . . ?
C137 C139 H13K 109.5 . . ?
H13J C139 H13K 109.5 . . ?
C137 C139 H13L 109.5 . . ?
H13J C139 H13L 109.5 . . ?
H13K C139 H13L 109.5 . . ?
C137 C140 H14A 109.5 . . ?
C137 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C137 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
O33 C141 C146 119.2(6) . . ?
O33 C141 C142 119.5(6) . . ?
C146 C141 C142 121.3(6) . . ?
C143 C142 C141 117.8(7) . . ?
C143 C142 C176 120.6(6) . . ?
C141 C142 C176 121.4(6) . . ?
C144 C143 C142 122.7(7) . . ?
C144 C143 H14D 118.7 . . ?
C142 C143 H14D 118.7 . . ?
C143 C144 C145 118.2(7) . . ?
C143 C144 C147 122.1(8) . . ?
C145 C144 C147 119.7(8) . . ?
C144 C145 C146 122.3(8) . . ?
C144 C145 H14E 118.9 . . ?
C146 C145 H14E 118.9 . . ?
C141 C146 C145 117.7(7) . . ?
C141 C146 C177 120.8(6) . . ?
C145 C146 C177 121.4(7) . . ?
C150 C147 C148 109.8(9) . . ?
C150 C147 C144 109.4(8) . . ?
C148 C147 C144 111.7(8) . . ?
C150 C147 C149 110.4(11) . . ?
C148 C147 C149 107.5(9) . . ?
C144 C147 C149 108.0(8) . . ?
C147 C148 H14F 109.5 . . ?
C147 C148 H14G 109.5 . . ?
H14F C148 H14G 109.5 . . ?
C147 C148 H14H 109.5 . . ?
H14F C148 H14H 109.5 . . ?
H14G C148 H14H 109.5 . . ?
C147 C149 H14I 109.5 . . ?
C147 C149 H14J 109.5 . . ?
H14I C149 H14J 109.5 . . ?
C147 C149 H14K 109.5 . . ?
H14I C149 H14K 109.5 . . ?
H14J C149 H14K 109.5 . . ?
C147 C150 H15B 109.5 . . ?
C147 C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C147 C150 H15D 109.5 . . ?
H15B C150 H15D 109.5 . . ?
H15C C150 H15D 109.5 . . ?
O34 C151 C152 120.9(6) . . ?
O34 C151 C156 117.4(6) . . ?
C152 C151 C156 121.7(6) . . ?
C151 C152 C153 117.7(8) . . ?
C151 C152 C177 122.1(6) . . ?
C153 C152 C177 120.2(7) . . ?
C154 C153 C152 124.4(8) . . ?
C154 C153 H15E 117.8 . . ?
C152 C153 H15E 117.8 . . ?
C153 C154 C155 116.5(7) . . ?
C153 C154 C157 124.7(11) . . ?
C155 C154 C157 118.9(11) . . ?
C154 C155 C156 122.9(8) . . ?
C154 C155 H15F 118.6 . . ?
C156 C155 H15F 118.6 . . ?
C151 C156 C155 116.8(7) . . ?
C151 C156 C178 122.9(6) . . ?
C155 C156 C178 120.4(7) . . ?
C160 C157 C158 110.1(15) . . ?
C160 C157 C154 110.7(12) . . ?
C158 C157 C154 113.7(13) . . ?
C160 C157 C159 106.5(15) . . ?
C158 C157 C159 105.3(13) . . ?
C154 C157 C159 110.3(9) . . ?
C157 C158 H15G 109.5 . . ?
C157 C158 H15H 109.5 . . ?
H15G C158 H15H 109.5 . . ?
C157 C158 H15I 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C157 C159 H15J 109.5 . . ?
C157 C159 H15K 109.5 . . ?
H15J C159 H15K 109.5 . . ?
C157 C159 H15L 109.5 . . ?
H15J C159 H15L 109.5 . . ?
H15K C159 H15L 109.5 . . ?
C157 C160 H16A 109.5 . . ?
C157 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C157 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
O35 C161 C166 120.7(6) . . ?
O35 C161 C162 119.0(6) . . ?
C166 C161 C162 120.3(6) . . ?
C163 C162 C161 118.0(7) . . ?
C163 C162 C186 120.9(7) . . ?
C161 C162 C186 121.1(6) . . ?
C164 C163 C162 122.7(8) . . ?
C164 C163 H16D 118.7 . . ?
C162 C163 H16D 118.7 . . ?
C165 C164 C163 118.3(8) . . ?
C165 C164 C167 120.5(9) . . ?
C163 C164 C167 121.2(9) . . ?
C164 C165 C166 121.7(8) . . ?
C164 C165 H16E 119.1 . . ?
C166 C165 H16E 119.1 . . ?
C165 C166 C161 119.0(7) . . ?
C165 C166 C178 118.8(7) . . ?
C161 C166 C178 122.1(6) . . ?
C168 C167 C169 121.3(17) . . ?
C168 C167 C170 92.6(16) . . ?
C169 C167 C170 107.3(17) . . ?
C168 C167 C164 108.5(12) . . ?
C169 C167 C164 114.5(9) . . ?
C170 C167 C164 110.2(15) . . ?
C167 C168 H16F 109.5 . . ?
C167 C168 H16G 109.5 . . ?
H16F C168 H16G 109.5 . . ?
C167 C168 H16H 109.5 . . ?
H16F C168 H16H 109.5 . . ?
H16G C168 H16H 109.5 . . ?
C167 C169 H16I 109.5 . . ?
C167 C169 H16J 109.5 . . ?
H16I C169 H16J 109.5 . . ?
C167 C169 H16K 109.5 . . ?
H16I C169 H16K 109.5 . . ?
H16J C169 H16K 109.5 . . ?
C167 C170 H17A 109.5 . . ?
C167 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C167 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C106 C172 C96 111.1(6) . . ?
C106 C172 H17E 109.4 . . ?
C96 C172 H17E 109.4 . . ?
C106 C172 H17F 109.4 . . ?
C96 C172 H17F 109.4 . . ?
H17E C172 H17F 108.0 . . ?
C102 C173 C112 110.6(6) . . ?
C102 C173 H17G 109.5 . . ?
C112 C173 H17G 109.5 . . ?
C102 C173 H17H 109.5 . . ?
C112 C173 H17H 109.5 . . ?
H17G C173 H17H 108.1 . . ?
O19 C174 N3 123.3(6) . . ?
O19 C174 H17I 118.3 . . ?
N3 C174 H17I 118.3 . . ?
C122 C175 C136 113.1(6) . . ?
C122 C175 H17J 109.0 . . ?
C136 C175 H17J 109.0 . . ?
C122 C175 H17K 109.0 . . ?
C136 C175 H17K 109.0 . . ?
H17J C175 H17K 107.8 . . ?
C142 C176 C132 116.6(6) . . ?
C142 C176 H17L 108.1 . . ?
C132 C176 H17L 108.1 . . ?
C142 C176 H17M 108.1 . . ?
C132 C176 H17M 108.1 . . ?
H17L C176 H17M 107.3 . . ?
C152 C177 C146 113.2(6) . . ?
C152 C177 H17N 108.9 . . ?
C146 C177 H17N 108.9 . . ?
C152 C177 H17O 108.9 . . ?
C146 C177 H17O 108.9 . . ?
H17N C177 H17O 107.7 . . ?
C156 C178 C166 113.2(6) . . ?
C156 C178 H17P 108.9 . . ?
C166 C178 H17P 108.9 . . ?
C156 C178 H17Q 108.9 . . ?
C166 C178 H17Q 108.9 . . ?
H17P C178 H17Q 107.8 . . ?
C116 C181 C126 114.1(6) . . ?
C116 C181 H18G 108.7 . . ?
C126 C181 H18G 108.7 . . ?
C116 C181 H18H 108.7 . . ?
C126 C181 H18H 108.7 . . ?
H18G C181 H18H 107.6 . . ?
N3 C182 H18I 109.5 . . ?
N3 C182 H18J 109.5 . . ?
H18I C182 H18J 109.5 . . ?
N3 C182 H18K 109.5 . . ?
H18I C182 H18K 109.5 . . ?
H18J C182 H18K 109.5 . . ?
C92 C186 C162 114.8(6) . . ?
C92 C186 H18P 108.6 . . ?
C162 C186 H18P 108.6 . . ?
C92 C186 H18Q 108.6 . . ?
C162 C186 H18Q 108.6 . . ?
H18P C186 H18Q 107.5 . . ?
N3 C187 H18R 109.5 . . ?
N3 C187 H18S 109.5 . . ?
H18R C187 H18S 109.5 . . ?
N3 C187 H18T 109.5 . . ?
H18R C187 H18T 109.5 . . ?
H18S C187 H18T 109.5 . . ?
C174 N3 C182 121.1(6) . . ?
C174 N3 C187 121.2(6) . . ?
C182 N3 C187 117.7(5) . . ?
C1 O1 Ti7 151.0(4) . . ?
C11 O2 Ti3 121.0(4) . 2_666 ?
C11 O2 Ti7 126.7(4) . . ?
Ti3 O2 Ti7 111.21(19) 2_666 . ?
C21 O3 Ti6 161.6(4) . . ?
C31 O4 Ti6 143.2(4) . . ?
C41 O5 Ti9 154.1(4) . . ?
C51 O6 Ti9 157.8(4) . . ?
C61 O7 Ti8 163.7(5) . . ?
C71 O8 Ti8 135.6(4) . . ?
Ti7 O9 Ti6 113.8(2) . . ?
Ti10 O10 Ti6 108.34(19) . . ?
Ti10 O10 Ti9 99.80(18) . . ?
Ti6 O10 Ti9 151.3(2) . . ?
Ti8 O11 Ti9 109.67(19) . . ?
Ti7 O12 Ti8 143.8(2) . . ?
Ti7 O12 Ti10 105.12(17) . . ?
Ti8 O12 Ti10 94.12(16) . . ?
Ti7 O12 Ti1 100.07(17) . 2_666 ?
Ti8 O12 Ti1 106.39(17) . 2_666 ?
Ti10 O12 Ti1 100.15(17) . 2_666 ?
Ti10 O13 Ti5 96.13(16) . 2_666 ?
Ti10 O13 Ti2 152.1(2) . 2_666 ?
Ti5 O13 Ti2 99.68(17) 2_666 2_666 ?
Ti10 O13 Ti1 106.41(17) . 2_666 ?
Ti5 O13 Ti1 97.96(17) 2_666 2_666 ?
Ti2 O13 Ti1 94.07(16) 2_666 2_666 ?
Ti11 O14 Ti10 149.5(3) . . ?
Ti11 O14 Ti11 96.3(2) . 2_666 ?
Ti10 O14 Ti11 112.8(2) . 2_666 ?
Ti12 O15 Ti9 160.4(2) . . ?
Ti11 O16 Ti6 118.29(19) . 2_666 ?
Ti11 O18 Ti5 124.4(2) . . ?
Ti11 O18 Ti12 122.4(2) . . ?
Ti5 O18 Ti12 105.27(18) . . ?
C174 O19 Ti12 130.7(4) . . ?
Ti12 O20 Ti4 107.96(19) . . ?
Ti12 O21 Ti2 109.43(19) . . ?
Ti5 O22 Ti4 97.38(17) . . ?
Ti5 O22 Ti2 103.10(17) . . ?
Ti4 O22 Ti2 149.9(2) . . ?
Ti5 O22 Ti12 96.69(16) . . ?
Ti4 O22 Ti12 98.96(16) . . ?
Ti2 O22 Ti12 100.22(16) . . ?
Ti5 O23 Ti3 103.57(19) . . ?
Ti5 O23 Ti4 98.50(18) . . ?
Ti3 O23 Ti4 100.57(17) . . ?
Ti1 O24 Ti2 112.6(2) . . ?
Ti1 O25 Ti3 145.9(2) . . ?
Ti1 O25 Ti5 103.24(17) . . ?
Ti3 O25 Ti5 95.35(16) . . ?
Ti1 O25 Ti7 98.98(16) . 2_666 ?
Ti3 O25 Ti7 106.49(17) . 2_666 ?
Ti5 O25 Ti7 97.96(16) . 2_666 ?
Ti4 O26 Ti3 108.43(19) . . ?
C91 O28 Ti1 125.3(4) . . ?
C91 O28 Ti8 122.7(3) . 2_666 ?
Ti1 O28 Ti8 109.99(18) . 2_666 ?
C101 O29 Ti1 157.7(4) . . ?
C111 O30 Ti3 131.7(4) . . ?
C121 O31 Ti3 165.1(5) . . ?
C131 O32 Ti4 160.0(4) . . ?
C141 O33 Ti4 150.6(4) . . ?
C151 O34 Ti2 155.5(4) . . ?
C161 O35 Ti2 149.7(4) . . ?
Ti5 O36 Ti6 159.6(2) . 2_666 ?
Ti5 O36 Ti10 95.80(16) . 2_666 ?
Ti6 O36 Ti10 95.37(15) 2_666 2_666 ?
Ti5 O36 Ti7 103.26(18) . 2_666 ?
Ti6 O36 Ti7 92.23(15) 2_666 2_666 ?
Ti10 O36 Ti7 97.02(15) 2_666 2_666 ?
Ti10 O40 Ti8 104.18(18) . . ?
Ti10 O40 Ti9 96.01(17) . . ?
Ti8 O40 Ti9 100.06(17) . . ?
O29 Ti1 O24 95.4(2) . . ?
O29 Ti1 O25 93.02(18) . . ?
O24 Ti1 O25 105.91(18) . . ?
O29 Ti1 O28 94.98(18) . . ?
O24 Ti1 O28 103.30(18) . . ?
O25 Ti1 O28 148.79(17) . . ?
O29 Ti1 O13 166.27(18) . 2_666 ?
O24 Ti1 O13 76.75(17) . 2_666 ?
O25 Ti1 O13 78.63(16) . 2_666 ?
O28 Ti1 O13 97.78(16) . 2_666 ?
O29 Ti1 O12 115.44(18) . 2_666 ?
O24 Ti1 O12 148.80(18) . 2_666 ?
O25 Ti1 O12 78.33(15) . 2_666 ?
O28 Ti1 O12 70.98(15) . 2_666 ?
O13 Ti1 O12 73.85(15) 2_666 2_666 ?
O29 Ti1 Ti2 129.38(15) . . ?
O24 Ti1 Ti2 34.88(13) . . ?
O25 Ti1 Ti2 93.90(12) . . ?
O28 Ti1 Ti2 103.97(13) . . ?
O13 Ti1 Ti2 41.87(10) 2_666 . ?
O12 Ti1 Ti2 115.08(11) 2_666 . ?
O29 Ti1 Ti5 129.65(14) . . ?
O24 Ti1 Ti5 86.57(14) . . ?
O25 Ti1 Ti5 39.50(11) . . ?
O28 Ti1 Ti5 133.57(12) . . ?
O13 Ti1 Ti5 39.80(10) 2_666 . ?
O12 Ti1 Ti5 77.53(11) 2_666 . ?
Ti2 Ti1 Ti5 60.32(3) . . ?
O29 Ti1 Ti7 98.64(15) . 2_666 ?
O24 Ti1 Ti7 146.45(14) . 2_666 ?
O25 Ti1 Ti7 43.25(11) . 2_666 ?
O28 Ti1 Ti7 105.63(12) . 2_666 ?
O13 Ti1 Ti7 82.82(11) 2_666 2_666 ?
O12 Ti1 Ti7 37.59(11) 2_666 2_666 ?
Ti2 Ti1 Ti7 119.74(4) . 2_666 ?
Ti5 Ti1 Ti7 61.11(3) . 2_666 ?
O29 Ti1 Ti10 154.85(15) . 2_666 ?
O24 Ti1 Ti10 109.74(14) . 2_666 ?
O25 Ti1 Ti10 80.72(12) . 2_666 ?
O28 Ti1 Ti10 79.30(12) . 2_666 ?
O13 Ti1 Ti10 34.97(10) 2_666 2_666 ?
O12 Ti1 Ti10 39.50(11) 2_666 2_666 ?
Ti2 Ti1 Ti10 75.58(4) . 2_666 ?
Ti5 Ti1 Ti10 55.02(3) . 2_666 ?
Ti7 Ti1 Ti10 60.35(3) 2_666 2_666 ?
O29 Ti1 Ti8 107.87(14) . 2_666 ?
O24 Ti1 Ti8 132.27(14) . 2_666 ?
O25 Ti1 Ti8 113.55(12) . 2_666 ?
O28 Ti1 Ti8 35.52(11) . 2_666 ?
O13 Ti1 Ti8 85.57(11) 2_666 2_666 ?
O12 Ti1 Ti8 35.47(10) 2_666 2_666 ?
Ti2 Ti1 Ti8 114.76(4) . 2_666 ?
Ti5 Ti1 Ti8 107.25(4) . 2_666 ?
Ti7 Ti1 Ti8 71.07(4) 2_666 2_666 ?
Ti10 Ti1 Ti8 54.49(3) 2_666 2_666 ?
O34 Ti2 O35 98.89(19) . . ?
O34 Ti2 O24 94.13(18) . . ?
O35 Ti2 O24 95.74(19) . . ?
O34 Ti2 O22 90.65(18) . . ?
O35 Ti2 O22 163.59(18) . . ?
O24 Ti2 O22 96.86(17) . . ?
O34 Ti2 O13 163.50(18) . 2_666 ?
O35 Ti2 O13 95.60(17) . 2_666 ?
O24 Ti2 O13 76.53(16) . 2_666 ?
O22 Ti2 O13 77.23(15) . 2_666 ?
O34 Ti2 O21 98.47(18) . . ?
O35 Ti2 O21 89.62(18) . . ?
O24 Ti2 O21 165.39(17) . . ?
O22 Ti2 O21 75.71(16) . . ?
O13 Ti2 O21 89.45(16) 2_666 . ?
O34 Ti2 Ti1 125.44(15) . . ?
O35 Ti2 Ti1 97.44(14) . . ?
O24 Ti2 Ti1 32.48(12) . . ?
O22 Ti2 Ti1 87.67(11) . . ?
O13 Ti2 Ti1 44.05(11) 2_666 . ?
O21 Ti2 Ti1 133.33(12) . . ?
O34 Ti2 Ti5 126.88(15) . . ?
O35 Ti2 Ti5 134.08(14) . . ?
O24 Ti2 Ti5 85.45(13) . . ?
O22 Ti2 Ti5 37.29(11) . . ?
O13 Ti2 Ti5 39.96(11) 2_666 . ?
O21 Ti2 Ti5 81.08(11) . . ?
Ti1 Ti2 Ti5 61.14(3) . . ?
O34 Ti2 Ti12 92.62(15) . . ?
O35 Ti2 Ti12 123.80(15) . . ?
O24 Ti2 Ti12 138.19(13) . . ?
O22 Ti2 Ti12 41.82(11) . . ?
O13 Ti2 Ti12 85.81(11) 2_666 . ?
O21 Ti2 Ti12 34.19(11) . . ?
Ti1 Ti2 Ti12 119.34(4) . . ?
Ti5 Ti2 Ti12 58.20(3) . . ?
O31 Ti3 O30 95.8(2) . . ?
O31 Ti3 O26 96.72(18) . . ?
O30 Ti3 O26 89.56(18) . . ?
O31 Ti3 O25 165.68(18) . . ?
O30 Ti3 O25 94.53(18) . . ?
O26 Ti3 O25 93.25(16) . . ?
O31 Ti3 O23 94.48(18) . . ?
O30 Ti3 O23 162.83(18) . . ?
O26 Ti3 O23 75.58(17) . . ?
O25 Ti3 O23 78.06(15) . . ?
O31 Ti3 O2 95.83(18) . 2_666 ?
O30 Ti3 O2 99.10(18) . 2_666 ?
O26 Ti3 O2 163.95(17) . 2_666 ?
O25 Ti3 O2 72.72(16) . 2_666 ?
O23 Ti3 O2 93.49(16) . 2_666 ?
O31 Ti3 Ti5 129.15(15) . . ?
O30 Ti3 Ti5 134.77(14) . . ?
O26 Ti3 Ti5 81.34(12) . . ?
O25 Ti3 Ti5 42.59(11) . . ?
O23 Ti3 Ti5 35.48(11) . . ?
O2 Ti3 Ti5 82.98(12) 2_666 . ?
O31 Ti3 Ti4 93.16(14) . . ?
O30 Ti3 Ti4 125.10(14) . . ?
O26 Ti3 Ti4 35.56(12) . . ?
O25 Ti3 Ti4 88.98(11) . . ?
O23 Ti3 Ti4 40.38(11) . . ?
O2 Ti3 Ti4 133.62(13) 2_666 . ?
Ti5 Ti3 Ti4 56.96(3) . . ?
O33 Ti4 O32 97.8(2) . . ?
O33 Ti4 O26 94.09(19) . . ?
O32 Ti4 O26 96.56(19) . . ?
O33 Ti4 O22 93.48(18) . . ?
O32 Ti4 O22 163.56(18) . . ?
O26 Ti4 O22 94.53(17) . . ?
O33 Ti4 O20 99.56(19) . . ?
O32 Ti4 O20 88.48(18) . . ?
O26 Ti4 O20 164.69(17) . . ?
O22 Ti4 O20 77.83(16) . . ?
O33 Ti4 O23 164.84(18) . . ?
O32 Ti4 O23 93.68(17) . . ?
O26 Ti4 O23 74.70(16) . . ?
O22 Ti4 O23 77.59(15) . . ?
O20 Ti4 O23 90.59(16) . . ?
O33 Ti4 Ti5 132.99(14) . . ?
O32 Ti4 Ti5 129.20(14) . . ?
O26 Ti4 Ti5 83.33(12) . . ?
O22 Ti4 Ti5 40.52(11) . . ?
O20 Ti4 Ti5 82.30(11) . . ?
O23 Ti4 Ti5 37.08(10) . . ?
O33 Ti4 Ti3 130.01(15) . . ?
O32 Ti4 Ti3 92.56(14) . . ?
O26 Ti4 Ti3 36.01(12) . . ?
O22 Ti4 Ti3 89.30(12) . . ?
O20 Ti4 Ti3 129.62(12) . . ?
O23 Ti4 Ti3 39.05(11) . . ?
Ti5 Ti4 Ti3 58.85(3) . . ?
O33 Ti4 Ti12 94.86(15) . . ?
O32 Ti4 Ti12 123.63(15) . . ?
O26 Ti4 Ti12 136.97(13) . . ?
O22 Ti4 Ti12 42.97(11) . . ?
O20 Ti4 Ti12 35.18(11) . . ?
O23 Ti4 Ti12 86.95(11) . . ?
Ti5 Ti4 Ti12 60.36(3) . . ?
Ti3 Ti4 Ti12 119.08(4) . . ?
O23 Ti5 O36 111.55(18) . . ?
O23 Ti5 O18 101.78(17) . . ?
O36 Ti5 O18 89.28(17) . . ?
O23 Ti5 O22 86.51(17) . . ?
O36 Ti5 O22 161.49(17) . . ?
O18 Ti5 O22 82.83(16) . . ?
O23 Ti5 O13 154.29(18) . 2_666 ?
O36 Ti5 O13 84.65(16) . 2_666 ?
O18 Ti5 O13 98.12(16) . 2_666 ?
O22 Ti5 O13 79.96(16) . 2_666 ?
O23 Ti5 O25 83.00(17) . . ?
O36 Ti5 O25 84.19(16) . . ?
O18 Ti5 O25 173.01(16) . . ?
O22 Ti5 O25 102.68(16) . . ?
O13 Ti5 O25 78.84(16) 2_666 . ?
O23 Ti5 Ti4 44.43(13) . . ?
O36 Ti5 Ti4 155.60(13) . . ?
O18 Ti5 Ti4 92.11(12) . . ?
O22 Ti5 Ti4 42.09(11) . . ?
O13 Ti5 Ti4 119.18(11) 2_666 . ?
O25 Ti5 Ti4 94.86(11) . . ?
O23 Ti5 Ti10 155.97(13) . 2_666 ?
O36 Ti5 Ti10 45.25(12) . 2_666 ?
O18 Ti5 Ti10 86.10(12) . 2_666 ?
O22 Ti5 Ti10 117.18(12) . 2_666 ?
O13 Ti5 Ti10 41.00(11) 2_666 2_666 ?
O25 Ti5 Ti10 87.53(11) . 2_666 ?
Ti4 Ti5 Ti10 159.14(5) . 2_666 ?
O23 Ti5 Ti3 40.95(13) . . ?
O36 Ti5 Ti3 101.17(13) . . ?
O18 Ti5 Ti3 142.58(12) . . ?
O22 Ti5 Ti3 95.20(12) . . ?
O13 Ti5 Ti3 118.43(12) 2_666 . ?
O25 Ti5 Ti3 42.06(11) . . ?
Ti4 Ti5 Ti3 64.19(4) . . ?
Ti10 Ti5 Ti3 126.38(5) 2_666 . ?
O23 Ti5 Ti12 95.33(13) . . ?
O36 Ti5 Ti12 125.57(13) . . ?
O18 Ti5 Ti12 37.84(11) . . ?
O22 Ti5 Ti12 45.00(12) . . ?
O13 Ti5 Ti12 90.45(11) 2_666 . ?
O25 Ti5 Ti12 147.58(12) . . ?
Ti4 Ti5 Ti12 63.74(4) . . ?
Ti10 Ti5 Ti12 104.33(4) 2_666 . ?
Ti3 Ti5 Ti12 127.77(4) . . ?
O23 Ti5 Ti2 122.54(13) . . ?
O36 Ti5 Ti2 124.45(12) . . ?
O18 Ti5 Ti2 91.35(12) . . ?
O22 Ti5 Ti2 39.62(11) . . ?
O13 Ti5 Ti2 40.36(11) 2_666 . ?
O25 Ti5 Ti2 90.30(11) . . ?
Ti4 Ti5 Ti2 79.88(4) . . ?
Ti10 Ti5 Ti2 79.38(4) 2_666 . ?
Ti3 Ti5 Ti2 110.79(4) . . ?
Ti12 Ti5 Ti2 63.28(4) . . ?
O23 Ti5 Ti1 115.83(14) . . ?
O36 Ti5 Ti1 88.37(12) . . ?
O18 Ti5 Ti1 140.33(12) . . ?
O22 Ti5 Ti1 87.12(12) . . ?
O13 Ti5 Ti1 42.25(11) 2_666 . ?
O25 Ti5 Ti1 37.26(11) . . ?
Ti4 Ti5 Ti1 105.60(4) . . ?
Ti10 Ti5 Ti1 64.82(4) 2_666 . ?
Ti3 Ti5 Ti1 76.39(4) . . ?
Ti12 Ti5 Ti1 121.80(4) . . ?
Ti2 Ti5 Ti1 58.53(3) . . ?
O4 Ti6 O3 96.87(19) . . ?
O4 Ti6 O9 98.08(19) . . ?
O3 Ti6 O9 91.2(2) . . ?
O4 Ti6 O10 90.53(18) . . ?
O3 Ti6 O10 172.08(19) . . ?
O9 Ti6 O10 90.55(17) . . ?
O4 Ti6 O36 166.67(18) . 2_666 ?
O3 Ti6 O36 95.53(17) . 2_666 ?
O9 Ti6 O36 76.76(16) . 2_666 ?
O10 Ti6 O36 77.36(15) . 2_666 ?
O4 Ti6 O16 99.49(17) . 2_666 ?
O3 Ti6 O16 85.31(19) . 2_666 ?
O9 Ti6 O16 162.37(16) . 2_666 ?
O10 Ti6 O16 90.70(15) . 2_666 ?
O36 Ti6 O16 86.36(14) 2_666 2_666 ?
O4 Ti6 Ti7 128.09(15) . . ?
O3 Ti6 Ti7 95.11(15) . . ?
O9 Ti6 Ti7 31.29(12) . . ?
O10 Ti6 Ti7 82.45(12) . . ?
O36 Ti6 Ti7 45.50(11) 2_666 . ?
O16 Ti6 Ti7 131.77(10) 2_666 . ?
O4 Ti6 Ti10 125.29(14) . . ?
O3 Ti6 Ti10 137.71(15) . . ?
O9 Ti6 Ti10 86.36(12) . . ?
O10 Ti6 Ti10 34.77(11) . . ?
O36 Ti6 Ti10 42.90(11) 2_666 . ?
O16 Ti6 Ti10 84.66(10) 2_666 . ?
Ti7 Ti6 Ti10 63.13(4) . . ?
O9 Ti7 O1 96.7(2) . . ?
O9 Ti7 O12 105.43(18) . . ?
O1 Ti7 O12 94.93(19) . . ?
O9 Ti7 O2 104.73(18) . . ?
O1 Ti7 O2 94.64(19) . . ?
O12 Ti7 O2 146.98(17) . . ?
O9 Ti7 O25 149.66(18) . 2_666 ?
O1 Ti7 O25 113.31(18) . 2_666 ?
O12 Ti7 O25 77.64(16) . 2_666 ?
O2 Ti7 O25 69.55(15) . 2_666 ?
O9 Ti7 O36 77.09(17) . 2_666 ?
O1 Ti7 O36 169.32(18) . 2_666 ?
O12 Ti7 O36 78.66(15) . 2_666 ?
O2 Ti7 O36 95.34(16) . 2_666 ?
O25 Ti7 O36 73.95(14) 2_666 2_666 ?
O9 Ti7 Ti6 34.86(14) . . ?
O1 Ti7 Ti6 130.72(15) . . ?
O12 Ti7 Ti6 92.69(12) . . ?
O2 Ti7 Ti6 104.61(13) . . ?
O25 Ti7 Ti6 115.89(11) 2_666 . ?
O36 Ti7 Ti6 42.27(10) 2_666 . ?
O9 Ti7 Ti1 145.46(14) . 2_666 ?
O1 Ti7 Ti1 98.17(15) . 2_666 ?
O12 Ti7 Ti1 42.34(12) . 2_666 ?
O2 Ti7 Ti1 104.94(12) . 2_666 ?
O25 Ti7 Ti1 37.77(10) 2_666 2_666 ?
O36 Ti7 Ti1 82.92(10) 2_666 2_666 ?
Ti6 Ti7 Ti1 119.01(5) . 2_666 ?
O9 Ti7 Ti5 110.66(14) . 2_666 ?
O1 Ti7 Ti5 152.67(15) . 2_666 ?
O12 Ti7 Ti5 78.67(12) . 2_666 ?
O2 Ti7 Ti5 78.40(12) . 2_666 ?
O25 Ti7 Ti5 39.45(10) 2_666 2_666 ?
O36 Ti7 Ti5 34.79(10) 2_666 2_666 ?
Ti6 Ti7 Ti5 76.44(4) . 2_666 ?
Ti1 Ti7 Ti5 59.30(3) 2_666 2_666 ?
O9 Ti7 Ti10 85.11(14) . . ?
O1 Ti7 Ti10 131.13(15) . . ?
O12 Ti7 Ti10 39.23(12) . . ?
O2 Ti7 Ti10 132.28(12) . . ?
O25 Ti7 Ti10 78.84(11) 2_666 . ?
O36 Ti7 Ti10 40.56(10) 2_666 . ?
Ti6 Ti7 Ti10 58.74(3) . . ?
Ti1 Ti7 Ti10 61.77(3) 2_666 . ?
Ti5 Ti7 Ti10 54.94(3) 2_666 . ?
O7 Ti8 O8 95.8(2) . . ?
O7 Ti8 O11 97.25(18) . . ?
O8 Ti8 O11 89.51(19) . . ?
O7 Ti8 O12 164.70(19) . . ?
O8 Ti8 O12 93.39(18) . . ?
O11 Ti8 O12 95.04(17) . . ?
O7 Ti8 O40 95.12(18) . . ?
O8 Ti8 O40 163.13(18) . . ?
O11 Ti8 O40 76.37(16) . . ?
O12 Ti8 O40 78.96(15) . . ?
O7 Ti8 O28 94.08(18) . 2_666 ?
O8 Ti8 O28 96.99(18) . 2_666 ?
O11 Ti8 O28 166.31(17) . 2_666 ?
O12 Ti8 O28 72.62(16) . 2_666 ?
O40 Ti8 O28 95.02(16) . 2_666 ?
O7 Ti8 Ti10 129.06(15) . . ?
O8 Ti8 Ti10 134.99(14) . . ?
O11 Ti8 Ti10 82.07(12) . . ?
O12 Ti8 Ti10 44.13(11) . . ?
O40 Ti8 Ti10 34.86(10) . . ?
O28 Ti8 Ti10 84.82(12) 2_666 . ?
O7 Ti8 Ti9 95.88(14) . . ?
O8 Ti8 Ti9 124.84(14) . . ?
O11 Ti8 Ti9 35.54(12) . . ?
O12 Ti8 Ti9 88.85(11) . . ?
O40 Ti8 Ti9 40.93(11) . . ?
O28 Ti8 Ti9 135.47(13) 2_666 . ?
Ti10 Ti8 Ti9 55.80(3) . . ?
O7 Ti8 Ti1 128.30(14) . 2_666 ?
O8 Ti8 Ti1 95.87(14) . 2_666 ?
O11 Ti8 Ti1 133.00(13) . 2_666 ?
O12 Ti8 Ti1 38.14(11) . 2_666 ?
O40 Ti8 Ti1 87.38(11) . 2_666 ?
O28 Ti8 Ti1 34.49(11) 2_666 2_666 ?
Ti10 Ti8 Ti1 61.56(3) . 2_666 ?
Ti9 Ti8 Ti1 117.19(4) . 2_666 ?
O5 Ti9 O6 97.96(19) . . ?
O5 Ti9 O10 96.95(17) . . ?
O6 Ti9 O10 164.57(18) . . ?
O5 Ti9 O11 91.82(18) . . ?
O6 Ti9 O11 94.12(18) . . ?
O10 Ti9 O11 89.33(17) . . ?
O5 Ti9 O15 94.80(18) . . ?
O6 Ti9 O15 90.33(18) . . ?
O10 Ti9 O15 84.49(16) . . ?
O11 Ti9 O15 171.44(17) . . ?
O5 Ti9 O40 163.61(18) . . ?
O6 Ti9 O40 90.88(17) . . ?
O10 Ti9 O40 75.64(15) . . ?
O11 Ti9 O40 73.71(16) . . ?
O15 Ti9 O40 98.94(16) . . ?
O5 Ti9 Ti10 135.48(14) . . ?
O6 Ti9 Ti10 126.54(14) . . ?
O10 Ti9 Ti10 38.84(11) . . ?
O11 Ti9 Ti10 84.45(12) . . ?
O15 Ti9 Ti10 87.02(12) . . ?
O40 Ti9 Ti10 37.46(10) . . ?
O5 Ti9 Ti8 126.50(14) . . ?
O6 Ti9 Ti8 91.25(14) . . ?
O10 Ti9 Ti8 83.03(12) . . ?
O11 Ti9 Ti8 34.79(11) . . ?
O15 Ti9 Ti8 137.94(12) . . ?
O40 Ti9 Ti8 39.01(11) . . ?
Ti10 Ti9 Ti8 59.08(3) . . ?
O40 Ti10 O10 87.10(17) . . ?
O40 Ti10 O14 105.22(19) . . ?
O10 Ti10 O14 95.54(17) . . ?
O40 Ti10 O13 111.70(17) . . ?
O10 Ti10 O13 158.53(17) . . ?
O14 Ti10 O13 89.55(17) . . ?
O40 Ti10 O12 82.67(17) . . ?
O10 Ti10 O12 94.65(17) . . ?
O14 Ti10 O12 167.40(17) . . ?
O13 Ti10 O12 78.29(16) . . ?
O40 Ti10 O36 153.76(18) . 2_666 ?
O10 Ti10 O36 78.32(16) . 2_666 ?
O14 Ti10 O36 97.87(17) . 2_666 ?
O13 Ti10 O36 80.33(15) . 2_666 ?
O12 Ti10 O36 76.98(15) . 2_666 ?
O40 Ti10 Ti9 46.53(13) . . ?
O10 Ti10 Ti9 41.36(12) . . ?
O14 Ti10 Ti9 97.48(13) . . ?
O13 Ti10 Ti9 158.19(12) . . ?
O12 Ti10 Ti9 95.07(11) . . ?
O36 Ti10 Ti9 118.76(11) 2_666 . ?
O40 Ti10 Ti5 152.86(13) . 2_666 ?
O10 Ti10 Ti5 116.50(13) . 2_666 ?
O14 Ti10 Ti5 86.60(13) . 2_666 ?
O13 Ti10 Ti5 42.87(11) . 2_666 ?
O12 Ti10 Ti5 82.22(11) . 2_666 ?
O36 Ti10 Ti5 38.95(10) 2_666 2_666 ?
Ti9 Ti10 Ti5 157.64(5) . 2_666 ?
O40 Ti10 Ti8 40.96(13) . . ?
O10 Ti10 Ti8 89.71(12) . . ?
O14 Ti10 Ti8 145.57(14) . . ?
O13 Ti10 Ti8 97.83(12) . . ?
O12 Ti10 Ti8 41.75(11) . . ?
O36 Ti10 Ti8 116.49(12) 2_666 . ?
Ti9 Ti10 Ti8 65.12(4) . . ?
Ti5 Ti10 Ti8 121.14(5) 2_666 . ?
O40 Ti10 Ti6 122.48(13) . . ?
O10 Ti10 Ti6 36.89(12) . . ?
O14 Ti10 Ti6 94.76(14) . . ?
O13 Ti10 Ti6 121.99(12) . . ?
O12 Ti10 Ti6 88.96(11) . . ?
O36 Ti10 Ti6 41.74(10) 2_666 . ?
Ti9 Ti10 Ti6 78.14(4) . . ?
Ti5 Ti10 Ti6 79.62(4) 2_666 . ?
Ti8 Ti10 Ti6 109.12(4) . . ?
O40 Ti10 Ti7 113.76(14) . . ?
O10 Ti10 Ti7 79.52(12) . . ?
O14 Ti10 Ti7 140.27(14) . . ?
O13 Ti10 Ti7 83.24(12) . . ?
O12 Ti10 Ti7 35.65(11) . . ?
O36 Ti10 Ti7 42.42(11) 2_666 . ?
Ti9 Ti10 Ti7 103.56(4) . . ?
Ti5 Ti10 Ti7 61.95(3) 2_666 . ?
Ti8 Ti10 Ti7 74.14(4) . . ?
Ti6 Ti10 Ti7 58.13(4) . . ?
O40 Ti10 Ti1 94.16(13) . 2_666 ?
O10 Ti10 Ti1 133.91(13) . 2_666 ?
O14 Ti10 Ti1 127.95(13) . 2_666 ?
O13 Ti10 Ti1 38.62(12) . 2_666 ?
O12 Ti10 Ti1 40.35(11) . 2_666 ?
O36 Ti10 Ti1 80.97(11) 2_666 2_666 ?
Ti9 Ti10 Ti1 128.86(5) . 2_666 ?
Ti5 Ti10 Ti1 60.16(3) 2_666 2_666 ?
Ti8 Ti10 Ti1 63.95(3) . 2_666 ?
Ti6 Ti10 Ti1 114.64(4) . 2_666 ?
Ti7 Ti10 Ti1 57.89(3) . 2_666 ?
O16 Ti11 O14 117.65(19) . . ?
O16 Ti11 O18 120.97(19) . . ?
O14 Ti11 O18 120.80(19) . . ?
O16 Ti11 O17 79.0(3) . . ?
O14 Ti11 O17 97.1(3) . . ?
O18 Ti11 O17 86.5(3) . . ?
O16 Ti11 O14 105.58(18) . 2_666 ?
O14 Ti11 O14 83.7(2) . 2_666 ?
O18 Ti11 O14 88.34(17) . 2_666 ?
O17 Ti11 O14 174.4(3) . 2_666 ?
O16 Ti11 Ti11 118.83(16) . 2_666 ?
O14 Ti11 Ti11 45.35(14) . 2_666 ?
O18 Ti11 Ti11 107.40(15) . 2_666 ?
O17 Ti11 Ti11 142.2(3) . 2_666 ?
O14 Ti11 Ti11 38.39(12) 2_666 2_666 ?
O16 Ti11 Ti10 85.96(14) . 2_666 ?
O14 Ti11 Ti10 114.89(15) . 2_666 ?
O18 Ti11 Ti10 77.31(13) . 2_666 ?
O17 Ti11 Ti10 148.0(3) . 2_666 ?
O14 Ti11 Ti10 31.59(12) 2_666 2_666 ?
Ti11 Ti11 Ti10 69.72(6) 2_666 2_666 ?
O16 Ti11 Ti5 101.08(14) . . ?
O14 Ti11 Ti5 139.24(15) . . ?
O18 Ti11 Ti5 28.32(12) . . ?
O17 Ti11 Ti5 102.5(3) . . ?
O14 Ti11 Ti5 73.56(12) 2_666 . ?
Ti11 Ti11 Ti5 105.70(8) 2_666 . ?
Ti10 Ti11 Ti5 52.78(4) 2_666 . ?
O15 Ti12 O20 105.86(18) . . ?
O15 Ti12 O21 106.98(18) . . ?
O20 Ti12 O21 146.65(18) . . ?
O15 Ti12 O18 94.88(18) . . ?
O20 Ti12 O18 89.74(16) . . ?
O21 Ti12 O18 93.10(16) . . ?
O15 Ti12 O19 97.81(19) . . ?
O20 Ti12 O19 84.89(17) . . ?
O21 Ti12 O19 85.12(17) . . ?
O18 Ti12 O19 167.15(18) . . ?
O15 Ti12 O22 170.07(18) . . ?
O20 Ti12 O22 74.61(16) . . ?
O21 Ti12 O22 74.06(15) . . ?
O18 Ti12 O22 75.19(15) . . ?
O19 Ti12 O22 92.11(16) . . ?
O15 Ti12 Ti5 131.76(14) . . ?
O20 Ti12 Ti5 79.59(12) . . ?
O21 Ti12 Ti5 82.94(12) . . ?
O18 Ti12 Ti5 36.89(12) . . ?
O19 Ti12 Ti5 130.35(13) . . ?
O22 Ti12 Ti5 38.31(10) . . ?
O15 Ti12 Ti4 142.57(14) . . ?
O20 Ti12 Ti4 36.85(12) . . ?
O21 Ti12 Ti4 110.43(12) . . ?
O18 Ti12 Ti4 84.30(12) . . ?
O19 Ti12 Ti4 84.40(13) . . ?
O22 Ti12 Ti4 38.06(10) . . ?
Ti5 Ti12 Ti4 55.90(3) . . ?
O15 Ti12 Ti2 143.20(14) . . ?
O20 Ti12 Ti2 110.92(13) . . ?
O21 Ti12 Ti2 36.38(12) . . ?
O18 Ti12 Ti2 86.35(12) . . ?
O19 Ti12 Ti2 84.70(13) . . ?
O22 Ti12 Ti2 37.97(10) . . ?
Ti5 Ti12 Ti2 58.52(3) . . ?
Ti4 Ti12 Ti2 74.20(4) . . ?

_refine_diff_density_max         1.640
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.087


# start Validation Reply Form
_vrf_THETM01_10a_sq              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted poorly at higher resolution. 
We believe that it is the nature of such structure because of the existence 
of very large cavity and the disorder of flexible t-butyl groups.
;
_vrf_PLAT220_10a_sq              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.6 Ratio 
RESPONSE: These alerts are generated because there is a large amount
 of disorder in the structure. In particular the disordered side-chains
 are very dynamic and may be considered as a solvent. Short
contacts between disordered fragments are to be expected.
;
_vrf_PLAT242_10a_sq              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C7 Check 
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure. This
disorder is greater on attached side-chains.
;
# end Validation Reply Form
