# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1530361'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-05-17 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         'C20 H40 Al Si3 Ti'
_chemical_formula_sum            'C20 H40 Al Si3 Ti'
_chemical_formula_weight         439.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   18.6834(11)
_cell_length_b                   9.2143(5)
_cell_length_c                   15.3519(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.428(2)
_cell_angle_gamma                90
_cell_volume                     2507.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3973
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.46

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.522
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62302
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.298
_diffrn_reflns_theta_max         25.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4606
_reflns_number_gt                3973
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexII suite, 2015'
_computing_cell_refinement       'Bruker ApexII suite, 2015'
_computing_data_reduction        'Bruker ApexII suite, 2015'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+3.1497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4606
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_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
Ti1 Ti 0.40729(2) 0.32286(4) 0.57190(3) 0.01528(13) Uani 1 1 d . . . . .
Si20 Si 0.10966(4) 0.44910(7) 0.39670(4) 0.01799(16) Uani 1 1 d . . . . .
Si30 Si 0.19936(4) 0.38374(7) 0.26145(4) 0.01956(17) Uani 1 1 d . . . . .
Si10 Si 0.19929(4) 0.69800(7) 0.33650(5) 0.02046(17) Uani 1 1 d . . . . .
Al1 Al 0.28144(4) 0.48586(8) 0.47829(5) 0.01826(18) Uani 1 1 d . . . . .
C40 C 0.46871(14) 0.1909(3) 0.48733(17) 0.0235(5) Uani 1 1 d . . . . .
H40 H 0.5032 0.2389 0.4631 0.028 Uiso 1 1 calc R U . . .
C44 C 0.39040(15) 0.1742(3) 0.44307(16) 0.0227(5) Uani 1 1 d . . . . .
H44 H 0.3630 0.2087 0.3835 0.027 Uiso 1 1 calc R U . . .
C1 C 0.19552(13) 0.4969(2) 0.36218(15) 0.0155(5) Uani 1 1 d . . . . .
C49 C 0.43552(14) 0.5530(3) 0.64399(16) 0.0228(5) Uani 1 1 d . . . . .
H49 H 0.4176 0.6402 0.6113 0.027 Uiso 1 1 calc R U . . .
C43 C 0.36001(15) 0.0975(3) 0.50252(17) 0.0237(5) Uani 1 1 d . . . . .
H43 H 0.3087 0.0703 0.4897 0.028 Uiso 1 1 calc R U . . .
C42 C 0.41841(15) 0.0682(3) 0.58382(17) 0.0243(5) Uani 1 1 d . . . . .
H42 H 0.4136 0.0199 0.6364 0.029 Uiso 1 1 calc R U . . .
C46 C 0.50927(14) 0.3596(3) 0.70578(16) 0.0234(5) Uani 1 1 d . . . . .
H46 H 0.5502 0.2931 0.7227 0.028 Uiso 1 1 calc R U . . .
C45 C 0.50400(14) 0.4828(3) 0.65038(17) 0.0234(5) Uani 1 1 d . . . . .
H45 H 0.5400 0.5132 0.6223 0.028 Uiso 1 1 calc R U . . .
C30 C 0.27930(14) 0.4409(3) 0.21875(17) 0.0265(6) Uani 1 1 d . . . . .
H30A H 0.3267 0.4399 0.2699 0.040 Uiso 1 1 calc R U . . .
H30B H 0.2830 0.3734 0.1710 0.040 Uiso 1 1 calc R U . . .
H30C H 0.2698 0.5391 0.1932 0.040 Uiso 1 1 calc R U . . .
C41 C 0.48623(14) 0.1239(3) 0.57343(17) 0.0247(6) Uani 1 1 d . . . . .
H41 H 0.5351 0.1168 0.6174 0.030 Uiso 1 1 calc R U . . .
C48 C 0.39817(14) 0.4715(3) 0.69449(16) 0.0225(5) Uani 1 1 d . . . . .
H48 H 0.3508 0.4942 0.7017 0.027 Uiso 1 1 calc R U . . .
C47 C 0.44348(14) 0.3509(3) 0.73225(16) 0.0236(5) Uani 1 1 d . . . . .
H47 H 0.4320 0.2771 0.7689 0.028 Uiso 1 1 calc R U . . .
C10 C 0.29979(14) 0.7587(3) 0.35457(19) 0.0274(6) Uani 1 1 d . . . . .
H10A H 0.3311 0.7345 0.4172 0.041 Uiso 1 1 calc R U . . .
H10B H 0.3195 0.7091 0.3105 0.041 Uiso 1 1 calc R U . . .
H10C H 0.3008 0.8638 0.3454 0.041 Uiso 1 1 calc R U . . .
C20 C 0.11936(15) 0.5081(3) 0.51706(17) 0.0267(6) Uani 1 1 d . . . . .
H20A H 0.1282 0.6130 0.5227 0.040 Uiso 1 1 calc R U . . .
H20B H 0.0729 0.4847 0.5309 0.040 Uiso 1 1 calc R U . . .
H20C H 0.1620 0.4573 0.5603 0.040 Uiso 1 1 calc R U . . .
C22 C 0.09331(15) 0.2489(3) 0.39856(18) 0.0275(6) Uani 1 1 d . . . . .
H22A H 0.1389 0.2017 0.4385 0.041 Uiso 1 1 calc R U . . .
H22B H 0.0511 0.2301 0.4219 0.041 Uiso 1 1 calc R U . . .
H22C H 0.0814 0.2100 0.3362 0.041 Uiso 1 1 calc R U . . .
C21 C 0.02047(14) 0.5318(3) 0.31916(17) 0.0267(6) Uani 1 1 d . . . . .
H21A H 0.0269 0.6371 0.3164 0.040 Uiso 1 1 calc R U . . .
H21B H 0.0092 0.4907 0.2574 0.040 Uiso 1 1 calc R U . . .
H21C H -0.0212 0.5108 0.3431 0.040 Uiso 1 1 calc R U . . .
C31 C 0.11119(15) 0.3886(3) 0.15973(17) 0.0279(6) Uani 1 1 d . . . . .
H31B H 0.1179 0.3273 0.1107 0.042 Uiso 1 1 calc R U . . .
H31C H 0.0686 0.3524 0.1778 0.042 Uiso 1 1 calc R U . . .
H31A H 0.1011 0.4887 0.1376 0.042 Uiso 1 1 calc R U . . .
C11 C 0.16290(15) 0.8212(3) 0.41025(19) 0.0286(6) Uani 1 1 d . . . . .
H11A H 0.1889 0.7999 0.4751 0.043 Uiso 1 1 calc R U . . .
H11B H 0.1722 0.9224 0.3974 0.043 Uiso 1 1 calc R U . . .
H11C H 0.1086 0.8058 0.3968 0.043 Uiso 1 1 calc R U . . .
C12 C 0.14556(15) 0.7495(3) 0.21571(18) 0.0292(6) Uani 1 1 d . . . . .
H12A H 0.1619 0.6888 0.1732 0.044 Uiso 1 1 calc R U . . .
H12B H 0.0915 0.7351 0.2050 0.044 Uiso 1 1 calc R U . . .
H12C H 0.1551 0.8518 0.2056 0.044 Uiso 1 1 calc R U . . .
C32 C 0.21287(15) 0.1830(3) 0.28629(19) 0.0277(6) Uani 1 1 d . . . . .
H32B H 0.2582 0.1677 0.3391 0.042 Uiso 1 1 calc R U . . .
H32A H 0.1688 0.1442 0.3001 0.042 Uiso 1 1 calc R U . . .
H32C H 0.2186 0.1330 0.2325 0.042 Uiso 1 1 calc R U . . .
H1 H 0.3692(14) 0.452(3) 0.4714(17) 0.024(7) Uiso 1 1 d . . . . .
H2 H 0.3017(15) 0.332(3) 0.5445(18) 0.026(7) Uiso 1 1 d . . . . .
H3 H 0.2822(16) 0.619(3) 0.5416(19) 0.032(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 C40 2.329(2) . ?
Ti1 C44 2.344(2) . ?
Ti1 C46 2.344(2) . ?
Ti1 C45 2.348(2) . ?
Ti1 C41 2.348(2) . ?
Ti1 C47 2.352(2) . ?
Ti1 C42 2.358(2) . ?
Ti1 C43 2.373(2) . ?
Ti1 C49 2.373(2) . ?
Ti1 C48 2.377(2) . ?
Ti1 Al1 2.7773(8) . ?
Ti1 H1 1.90(3) . ?
Ti1 H2 1.88(3) . ?
Si20 C22 1.872(3) . ?
Si20 C21 1.876(3) . ?
Si20 C20 1.879(2) . ?
Si20 C1 1.894(2) . ?
Si30 C31 1.878(3) . ?
Si30 C1 1.885(2) . ?
Si30 C30 1.886(3) . ?
Si30 C32 1.889(3) . ?
Si10 C12 1.869(3) . ?
Si10 C11 1.876(3) . ?
Si10 C10 1.893(3) . ?
Si10 C1 1.901(2) . ?
Al1 C1 1.989(2) . ?
Al1 H1 1.71(3) . ?
Al1 H2 1.71(3) . ?
Al1 H3 1.57(3) . ?
C40 C41 1.401(4) . ?
C40 C44 1.413(4) . ?
C40 H40 0.9500 . ?
C44 C43 1.408(4) . ?
C44 H44 0.9500 . ?
C49 C45 1.409(4) . ?
C49 C48 1.412(4) . ?
C49 H49 0.9500 . ?
C43 C42 1.400(4) . ?
C43 H43 0.9500 . ?
C42 C41 1.422(4) . ?
C42 H42 0.9500 . ?
C46 C45 1.403(4) . ?
C46 C47 1.414(4) . ?
C46 H46 0.9500 . ?
C45 H45 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C41 H41 0.9500 . ?
C48 C47 1.406(4) . ?
C48 H48 0.9500 . ?
C47 H47 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31A 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 Ti1 C44 35.21(9) . . ?
C40 Ti1 C46 99.04(9) . . ?
C44 Ti1 C46 132.82(9) . . ?
C40 Ti1 C45 100.31(9) . . ?
C44 Ti1 C45 132.57(9) . . ?
C46 Ti1 C45 34.80(9) . . ?
C40 Ti1 C41 34.85(9) . . ?
C44 Ti1 C41 57.91(9) . . ?
C46 Ti1 C41 76.71(9) . . ?
C45 Ti1 C41 96.07(9) . . ?
C40 Ti1 C47 127.71(9) . . ?
C44 Ti1 C47 149.88(9) . . ?
C46 Ti1 C47 35.04(9) . . ?
C45 Ti1 C47 58.25(9) . . ?
C41 Ti1 C47 95.94(9) . . ?
C40 Ti1 C42 58.45(9) . . ?
C44 Ti1 C42 57.92(8) . . ?
C46 Ti1 C42 92.77(9) . . ?
C45 Ti1 C42 123.37(9) . . ?
C41 Ti1 C42 35.17(9) . . ?
C47 Ti1 C42 92.24(9) . . ?
C40 Ti1 C43 58.13(9) . . ?
C44 Ti1 C43 34.73(9) . . ?
C46 Ti1 C43 127.16(9) . . ?
C45 Ti1 C43 153.69(9) . . ?
C41 Ti1 C43 57.65(9) . . ?
C47 Ti1 C43 120.60(9) . . ?
C42 Ti1 C43 34.43(9) . . ?
C40 Ti1 C49 130.59(9) . . ?
C44 Ti1 C49 150.07(9) . . ?
C46 Ti1 C49 57.50(9) . . ?
C45 Ti1 C49 34.73(9) . . ?
C41 Ti1 C49 130.29(9) . . ?
C47 Ti1 C49 57.70(9) . . ?
C42 Ti1 C49 148.44(9) . . ?
C43 Ti1 C49 170.97(9) . . ?
C40 Ti1 C48 156.01(9) . . ?
C44 Ti1 C48 168.73(9) . . ?
C46 Ti1 C48 57.61(9) . . ?
C45 Ti1 C48 57.86(9) . . ?
C41 Ti1 C48 130.08(9) . . ?
C47 Ti1 C48 34.59(9) . . ?
C42 Ti1 C48 122.60(9) . . ?
C43 Ti1 C48 138.59(9) . . ?
C49 Ti1 C48 34.59(9) . . ?
C40 Ti1 Al1 118.67(7) . . ?
C44 Ti1 Al1 90.76(7) . . ?
C46 Ti1 Al1 134.12(7) . . ?
C45 Ti1 Al1 108.33(7) . . ?
C41 Ti1 Al1 148.62(6) . . ?
C47 Ti1 Al1 113.47(7) . . ?
C42 Ti1 Al1 128.16(7) . . ?
C43 Ti1 Al1 96.14(7) . . ?
C49 Ti1 Al1 77.59(6) . . ?
C48 Ti1 Al1 80.63(6) . . ?
C40 Ti1 H1 89.9(8) . . ?
C44 Ti1 H1 76.4(8) . . ?
C46 Ti1 H1 127.8(8) . . ?
C45 Ti1 H1 93.0(8) . . ?
C41 Ti1 H1 124.8(8) . . ?
C47 Ti1 H1 133.7(8) . . ?
C42 Ti1 H1 133.5(8) . . ?
C43 Ti1 H1 101.2(8) . . ?
C49 Ti1 H1 77.8(8) . . ?
C48 Ti1 H1 100.3(8) . . ?
Al1 Ti1 H1 37.1(8) . . ?
C40 Ti1 H2 124.4(8) . . ?
C44 Ti1 H2 89.2(8) . . ?
C46 Ti1 H2 133.8(8) . . ?
C45 Ti1 H2 131.8(8) . . ?
C41 Ti1 H2 130.4(8) . . ?
C47 Ti1 H2 99.4(8) . . ?
C42 Ti1 H2 97.1(8) . . ?
C43 Ti1 H2 74.1(8) . . ?
C49 Ti1 H2 97.2(8) . . ?
C48 Ti1 H2 79.5(8) . . ?
Al1 Ti1 H2 37.2(8) . . ?
H1 Ti1 H2 72.1(11) . . ?
C22 Si20 C21 107.07(12) . . ?
C22 Si20 C20 103.63(12) . . ?
C21 Si20 C20 107.25(12) . . ?
C22 Si20 C1 112.97(11) . . ?
C21 Si20 C1 112.89(11) . . ?
C20 Si20 C1 112.40(11) . . ?
C31 Si30 C1 114.71(11) . . ?
C31 Si30 C30 106.69(12) . . ?
C1 Si30 C30 111.74(11) . . ?
C31 Si30 C32 102.55(12) . . ?
C1 Si30 C32 114.40(11) . . ?
C30 Si30 C32 105.88(12) . . ?
C12 Si10 C11 105.16(12) . . ?
C12 Si10 C10 105.49(12) . . ?
C11 Si10 C10 105.35(12) . . ?
C12 Si10 C1 114.20(11) . . ?
C11 Si10 C1 114.88(11) . . ?
C10 Si10 C1 110.95(11) . . ?
C1 Al1 Ti1 143.40(7) . . ?
C1 Al1 H1 118.3(9) . . ?
Ti1 Al1 H1 42.3(9) . . ?
C1 Al1 H2 122.6(9) . . ?
Ti1 Al1 H2 41.8(9) . . ?
H1 Al1 H2 81.4(12) . . ?
C1 Al1 H3 111.3(10) . . ?
Ti1 Al1 H3 105.3(10) . . ?
H1 Al1 H3 111.2(14) . . ?
H2 Al1 H3 108.8(13) . . ?
C41 C40 C44 107.7(2) . . ?
C41 C40 Ti1 73.35(14) . . ?
C44 C40 Ti1 72.97(13) . . ?
C41 C40 H40 126.2 . . ?
C44 C40 H40 126.2 . . ?
Ti1 C40 H40 119.4 . . ?
C43 C44 C40 108.1(2) . . ?
C43 C44 Ti1 73.78(13) . . ?
C40 C44 Ti1 71.82(13) . . ?
C43 C44 H44 125.9 . . ?
C40 C44 H44 125.9 . . ?
Ti1 C44 H44 120.3 . . ?
Si30 C1 Si20 110.88(11) . . ?
Si30 C1 Si10 110.83(11) . . ?
Si20 C1 Si10 112.02(11) . . ?
Si30 C1 Al1 118.54(11) . . ?
Si20 C1 Al1 104.62(11) . . ?
Si10 C1 Al1 99.40(10) . . ?
C45 C49 C48 108.2(2) . . ?
C45 C49 Ti1 71.64(14) . . ?
C48 C49 Ti1 72.86(13) . . ?
C45 C49 H49 125.9 . . ?
C48 C49 H49 125.9 . . ?
Ti1 C49 H49 121.3 . . ?
C42 C43 C44 108.3(2) . . ?
C42 C43 Ti1 72.18(14) . . ?
C44 C43 Ti1 71.49(14) . . ?
C42 C43 H43 125.8 . . ?
C44 C43 H43 125.8 . . ?
Ti1 C43 H43 122.2 . . ?
C43 C42 C41 107.5(2) . . ?
C43 C42 Ti1 73.39(14) . . ?
C41 C42 Ti1 72.07(14) . . ?
C43 C42 H42 126.2 . . ?
C41 C42 H42 126.2 . . ?
Ti1 C42 H42 120.2 . . ?
C45 C46 C47 108.6(2) . . ?
C45 C46 Ti1 72.75(14) . . ?
C47 C46 Ti1 72.80(14) . . ?
C45 C46 H46 125.7 . . ?
C47 C46 H46 125.7 . . ?
Ti1 C46 H46 120.5 . . ?
C46 C45 C49 107.6(2) . . ?
C46 C45 Ti1 72.46(14) . . ?
C49 C45 Ti1 73.63(14) . . ?
C46 C45 H45 126.2 . . ?
C49 C45 H45 126.2 . . ?
Ti1 C45 H45 119.6 . . ?
Si30 C30 H30A 109.5 . . ?
Si30 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si30 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C40 C41 C42 108.3(2) . . ?
C40 C41 Ti1 71.81(14) . . ?
C42 C41 Ti1 72.76(14) . . ?
C40 C41 H41 125.8 . . ?
C42 C41 H41 125.8 . . ?
Ti1 C41 H41 121.3 . . ?
C47 C48 C49 108.0(2) . . ?
C47 C48 Ti1 71.73(13) . . ?
C49 C48 Ti1 72.56(13) . . ?
C47 C48 H48 126.0 . . ?
C49 C48 H48 126.0 . . ?
Ti1 C48 H48 121.4 . . ?
C48 C47 C46 107.6(2) . . ?
C48 C47 Ti1 73.68(13) . . ?
C46 C47 Ti1 72.17(13) . . ?
C48 C47 H47 126.2 . . ?
C46 C47 H47 126.2 . . ?
Ti1 C47 H47 119.8 . . ?
Si10 C10 H10A 109.5 . . ?
Si10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si10 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si20 C20 H20A 109.5 . . ?
Si20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si20 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si20 C22 H22A 109.5 . . ?
Si20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si20 C21 H21A 109.5 . . ?
Si20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si30 C31 H31B 109.5 . . ?
Si30 C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si30 C31 H31A 109.5 . . ?
H31B C31 H31A 109.5 . . ?
H31C C31 H31A 109.5 . . ?
Si10 C11 H11A 109.5 . . ?
Si10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si10 C12 H12A 109.5 . . ?
Si10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si30 C32 H32B 109.5 . . ?
Si30 C32 H32A 109.5 . . ?
H32B C32 H32A 109.5 . . ?
Si30 C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.073


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1530365'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_shelx               
;
PROBLEM: Atom C34             has ADP max/min Ratio .....        4.5 prolat
RESPONSE: Due to minor disorder of C(TMS)3 group
;
# Added during the CSD deposition process: Tuesday 31 January 2017 12:14 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ACB_1_140
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H47 Al F4 Si3 Ti2'
_chemical_formula_sum            'C30 H47 Al F4 Si3 Ti2'
_chemical_formula_weight         690.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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                   12.1490(6)
_cell_length_b                   16.6519(9)
_cell_length_c                   18.1791(9)
_cell_angle_alpha                105.807(3)
_cell_angle_beta                 102.060(2)
_cell_angle_gamma                91.054(3)
_cell_volume                     3449.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.08

_exptl_crystal_description       blocks
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.633
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            113817
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.194
_diffrn_reflns_theta_max         25.418
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12679
_reflns_number_gt                8582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+2.8377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         12679
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1429
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.3932(3) 0.3374(2) 0.6598(2) 0.0247(9) Uani 1 1 d . . . . .
H1 H 0.4483 0.3645 0.7059 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2938(3) 0.2918(2) 0.6566(2) 0.0286(10) Uani 1 1 d . . . . .
H2 H 0.2696 0.2828 0.7003 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2362(4) 0.2618(2) 0.5787(3) 0.0318(11) Uani 1 1 d . . . . .
H3 H 0.1656 0.2295 0.5600 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3009(4) 0.2876(3) 0.5325(3) 0.0337(11) Uani 1 1 d . . . . .
H4 H 0.2827 0.2743 0.4769 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3974(3) 0.3364(2) 0.5824(2) 0.0276(10) Uani 1 1 d . . . . .
H5 H 0.4545 0.3635 0.5670 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1144(3) 0.5090(3) 0.5824(2) 0.0257(10) Uani 1 1 d . . . . .
H6 H 0.1048 0.5550 0.6243 0.031 Uiso 1 1 calc R U . . .
C7 C 0.0524(3) 0.4313(3) 0.5574(2) 0.0257(10) Uani 1 1 d . . . . .
H7 H -0.0064 0.4153 0.5789 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0928(3) 0.3812(3) 0.4949(2) 0.0305(10) Uani 1 1 d . . . . .
H8 H 0.0660 0.3251 0.4662 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1802(4) 0.4289(3) 0.4819(2) 0.0362(11) Uani 1 1 d . . . . .
H9 H 0.2233 0.4104 0.4433 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1922(3) 0.5082(3) 0.5361(2) 0.0302(10) Uani 1 1 d . . . . .
H10 H 0.2443 0.5535 0.5404 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2949(3) 0.4090(2) 0.8599(2) 0.0228(9) Uani 1 1 d . . . . .
H11 H 0.3503 0.3927 0.8300 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3066(3) 0.4770(2) 0.9264(2) 0.0244(9) Uani 1 1 d . . . . .
H12 H 0.3720 0.5149 0.9498 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2066(3) 0.4803(3) 0.9530(2) 0.0270(10) Uani 1 1 d . . . . .
H13 H 0.1916 0.5205 0.9973 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1322(3) 0.4129(3) 0.9021(2) 0.0279(10) Uani 1 1 d . . . . .
H14 H 0.0577 0.3997 0.9062 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1861(3) 0.3686(3) 0.8447(2) 0.0267(10) Uani 1 1 d . . . . .
H15 H 0.1552 0.3202 0.8031 0.032 Uiso 1 1 calc R U . . .
C16 C 0.0872(3) 0.6326(3) 0.8638(2) 0.0287(10) Uani 1 1 d . . . . .
H16 H 0.1337 0.6790 0.9003 0.034 Uiso 1 1 calc R U . . .
C17 C 0.0228(3) 0.5736(3) 0.8817(2) 0.0313(11) Uani 1 1 d . . . . .
H17 H 0.0173 0.5729 0.9329 0.038 Uiso 1 1 calc R U . . .
C18 C -0.0322(3) 0.5158(3) 0.8121(2) 0.0292(10) Uani 1 1 d . . . . .
H18 H -0.0810 0.4686 0.8075 0.035 Uiso 1 1 calc R U . . .
C19 C -0.0034(3) 0.5393(3) 0.7506(2) 0.0285(10) Uani 1 1 d . . . . .
H19 H -0.0299 0.5113 0.6964 0.034 Uiso 1 1 calc R U . . .
C20 C 0.0708(3) 0.6108(3) 0.7816(2) 0.0261(10) Uani 1 1 d . . . . .
H20 H 0.1045 0.6399 0.7526 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5227(3) 0.6628(2) 0.7879(2) 0.0176(8) Uani 1 1 d . . . . .
C22 C 0.6508(3) 0.5256(2) 0.6915(2) 0.0257(10) Uani 1 1 d . . . . .
H22A H 0.6968 0.5198 0.7406 0.039 Uiso 1 1 calc R U . . .
H22B H 0.6955 0.5149 0.6513 0.039 Uiso 1 1 calc R U . . .
H22C H 0.5843 0.4853 0.6741 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5193(3) 0.6363(3) 0.6086(2) 0.0283(10) Uani 1 1 d . . . . .
H23A H 0.4490 0.6005 0.5957 0.042 Uiso 1 1 calc R U . . .
H23B H 0.5633 0.6152 0.5689 0.042 Uiso 1 1 calc R U . . .
H23C H 0.5015 0.6937 0.6097 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7340(3) 0.7070(3) 0.7273(2) 0.0264(10) Uani 1 1 d . . . . .
H24A H 0.7127 0.7644 0.7324 0.040 Uiso 1 1 calc R U . . .
H24B H 0.7722 0.6894 0.6837 0.040 Uiso 1 1 calc R U . . .
H24C H 0.7851 0.7047 0.7760 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7427(3) 0.6185(3) 0.8918(2) 0.0274(10) Uani 1 1 d . . . . .
H25A H 0.7872 0.6321 0.9459 0.041 Uiso 1 1 calc R U . . .
H25B H 0.7902 0.6297 0.8577 0.041 Uiso 1 1 calc R U . . .
H25C H 0.7151 0.5593 0.8741 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6843(4) 0.7958(3) 0.9275(2) 0.0310(10) Uani 1 1 d . . . . .
H26A H 0.7383 0.8023 0.9774 0.047 Uiso 1 1 calc R U . . .
H26B H 0.6245 0.8337 0.9359 0.047 Uiso 1 1 calc R U . . .
H26C H 0.7235 0.8094 0.8899 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5456(3) 0.6618(3) 0.9614(2) 0.0271(10) Uani 1 1 d . . . . .
H27A H 0.5291 0.6012 0.9495 0.041 Uiso 1 1 calc R U . . .
H27B H 0.4749 0.6893 0.9590 0.041 Uiso 1 1 calc R U . . .
H27C H 0.5939 0.6832 1.0141 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5066(4) 0.8424(2) 0.7628(3) 0.0312(10) Uani 1 1 d . . . . .
H28A H 0.5758 0.8616 0.8037 0.047 Uiso 1 1 calc R U . . .
H28B H 0.4570 0.8883 0.7642 0.047 Uiso 1 1 calc R U . . .
H28C H 0.5260 0.8247 0.7114 0.047 Uiso 1 1 calc R U . . .
C29 C 0.3036(3) 0.7174(3) 0.6974(2) 0.0310(10) Uani 1 1 d . . . . .
H29A H 0.3262 0.7081 0.6472 0.046 Uiso 1 1 calc R U . . .
H29B H 0.2501 0.7609 0.7022 0.046 Uiso 1 1 calc R U . . .
H29C H 0.2676 0.6652 0.6996 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3726(3) 0.7935(3) 0.8694(2) 0.0288(10) Uani 1 1 d . . . . .
H30A H 0.3296 0.7480 0.8783 0.043 Uiso 1 1 calc R U . . .
H30B H 0.3226 0.8373 0.8613 0.043 Uiso 1 1 calc R U . . .
H30C H 0.4344 0.8170 0.9152 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6696(4) 0.0441(3) 0.5118(2) 0.0353(11) Uani 1 1 d . . . . .
H31 H 0.7163 -0.0003 0.5162 0.042 Uiso 1 1 calc R U . . .
C32 C 0.5930(3) 0.0730(3) 0.5578(2) 0.0298(10) Uani 1 1 d . . . . .
H32 H 0.5791 0.0521 0.5990 0.036 Uiso 1 1 calc R U . . .
C33 C 0.5400(4) 0.1373(3) 0.5336(3) 0.0372(11) Uani 1 1 d . . . . .
H33 H 0.4834 0.1682 0.5549 0.045 Uiso 1 1 calc R U . . .
C34 C 0.5850(4) 0.1481(3) 0.4727(3) 0.0489(14) Uani 1 1 d . . . . .
H34 H 0.5640 0.1880 0.4447 0.059 Uiso 1 1 calc R U . . .
C35 C 0.6674(4) 0.0899(3) 0.4586(2) 0.0505(15) Uani 1 1 d . . . . .
H35 H 0.7119 0.0838 0.4205 0.061 Uiso 1 1 calc R U . . .
C36 C 0.8863(3) 0.2876(2) 0.6425(2) 0.0250(9) Uani 1 1 d . . . . .
H36 H 0.9358 0.2880 0.6906 0.030 Uiso 1 1 calc R U . . .
C37 C 0.8976(4) 0.2418(3) 0.5674(2) 0.0303(10) Uani 1 1 d . . . . .
H37 H 0.9549 0.2056 0.5555 0.036 Uiso 1 1 calc R U . . .
C38 C 0.8080(4) 0.2599(3) 0.5135(2) 0.0346(11) Uani 1 1 d . . . . .
H38 H 0.7945 0.2387 0.4580 0.042 Uiso 1 1 calc R U . . .
C39 C 0.7414(4) 0.3149(3) 0.5556(3) 0.0336(11) Uani 1 1 d . . . . .
H39 H 0.6743 0.3363 0.5338 0.040 Uiso 1 1 calc R U . . .
C40 C 0.7915(3) 0.3320(2) 0.6349(2) 0.0286(10) Uani 1 1 d . . . . .
H40 H 0.7651 0.3681 0.6767 0.034 Uiso 1 1 calc R U . . .
C41 C 0.5553(3) 0.0838(2) 0.7550(2) 0.0275(10) Uani 1 1 d . . . . .
H41 H 0.5827 0.0380 0.7217 0.033 Uiso 1 1 calc R U . . .
C42 C 0.5774(3) 0.1048(3) 0.8374(3) 0.0296(10) Uani 1 1 d . . . . .
H42 H 0.6224 0.0758 0.8695 0.035 Uiso 1 1 calc R U . . .
C43 C 0.5217(3) 0.1752(3) 0.8630(2) 0.0300(11) Uani 1 1 d . . . . .
H43 H 0.5207 0.2023 0.9161 0.036 Uiso 1 1 calc R U . . .
C44 C 0.4670(3) 0.1998(3) 0.7977(3) 0.0297(10) Uani 1 1 d . . . . .
H44 H 0.4246 0.2474 0.7989 0.036 Uiso 1 1 calc R U . . .
C45 C 0.4856(3) 0.1425(3) 0.7307(2) 0.0278(10) Uani 1 1 d . . . . .
H45 H 0.4565 0.1429 0.6781 0.033 Uiso 1 1 calc R U . . .
C46 C 0.8171(3) 0.2964(2) 0.9045(2) 0.0243(9) Uani 1 1 d . . . . .
H46 H 0.8827 0.2717 0.9239 0.029 Uiso 1 1 calc R U . . .
C47 C 0.7194(4) 0.3069(3) 0.9350(2) 0.0302(10) Uani 1 1 d . . . . .
H47 H 0.7069 0.2895 0.9784 0.036 Uiso 1 1 calc R U . . .
C48 C 0.6441(3) 0.3471(2) 0.8910(2) 0.0286(10) Uani 1 1 d . . . . .
H48 H 0.5716 0.3620 0.8993 0.034 Uiso 1 1 calc R U . . .
C49 C 0.6933(3) 0.3619(2) 0.8324(2) 0.0264(10) Uani 1 1 d . . . . .
H49 H 0.6606 0.3890 0.7943 0.032 Uiso 1 1 calc R U . . .
C50 C 0.7998(3) 0.3294(2) 0.8401(2) 0.0234(9) Uani 1 1 d . . . . .
H50 H 0.8512 0.3296 0.8073 0.028 Uiso 1 1 calc R U . . .
C51 C 0.9923(3) 0.0231(2) 0.7566(2) 0.0200(9) Uani 1 1 d . . . . .
C52 C 0.9539(4) -0.0680(3) 0.5779(2) 0.0375(12) Uani 1 1 d . . . . .
H52A H 0.9384 -0.0132 0.5696 0.056 Uiso 1 1 calc R U . . .
H52B H 0.9058 -0.1119 0.5355 0.056 Uiso 1 1 calc R U . . .
H52C H 1.0334 -0.0774 0.5784 0.056 Uiso 1 1 calc R U . . .
C53 C 0.7654(3) -0.0779(3) 0.6586(2) 0.0293(10) Uani 1 1 d . . . . .
H53A H 0.7374 -0.0245 0.6532 0.044 Uiso 1 1 calc R U . . .
H53B H 0.7435 -0.0902 0.7036 0.044 Uiso 1 1 calc R U . . .
H53C H 0.7328 -0.1227 0.6108 0.044 Uiso 1 1 calc R U . . .
C54 C 0.9703(4) -0.1728(3) 0.6899(3) 0.0434(13) Uani 1 1 d . . . . .
H54A H 0.9262 -0.2193 0.6479 0.065 Uiso 1 1 calc R U . . .
H54B H 0.9586 -0.1767 0.7406 0.065 Uiso 1 1 calc R U . . .
H54C H 1.0506 -0.1758 0.6893 0.065 Uiso 1 1 calc R U . . .
C55 C 1.2271(3) -0.0400(3) 0.7304(3) 0.0341(11) Uani 1 1 d . . . . .
H55A H 1.2361 -0.0661 0.7733 0.051 Uiso 1 1 calc R U . . .
H55B H 1.3015 -0.0212 0.7256 0.051 Uiso 1 1 calc R U . . .
H55C H 1.1891 -0.0810 0.6812 0.051 Uiso 1 1 calc R U . . .
C56 C 1.1434(3) 0.1047(3) 0.6717(2) 0.0266(10) Uani 1 1 d . . . . .
H56A H 1.1052 0.0670 0.6208 0.040 Uiso 1 1 calc R U . . .
H56B H 1.2220 0.1181 0.6710 0.040 Uiso 1 1 calc R U . . .
H56C H 1.1048 0.1564 0.6822 0.040 Uiso 1 1 calc R U . . .
C57 C 1.2216(3) 0.1272(3) 0.8448(2) 0.0289(10) Uani 1 1 d . . . . .
H57A H 1.1856 0.1802 0.8545 0.043 Uiso 1 1 calc R U . . .
H57B H 1.2992 0.1375 0.8403 0.043 Uiso 1 1 calc R U . . .
H57C H 1.2223 0.1032 0.8885 0.043 Uiso 1 1 calc R U . . .
C58 C 1.0009(3) 0.1140(3) 0.9320(2) 0.0286(10) Uani 1 1 d . . . . .
H58A H 0.9252 0.1302 0.9373 0.043 Uiso 1 1 calc R U . . .
H58B H 1.0391 0.1563 0.9156 0.043 Uiso 1 1 calc R U . . .
H58C H 1.0444 0.1099 0.9825 0.043 Uiso 1 1 calc R U . . .
C59 C 0.8539(3) -0.0449(3) 0.8584(2) 0.0295(10) Uani 1 1 d . . . . .
H59A H 0.8469 -0.1029 0.8251 0.044 Uiso 1 1 calc R U . . .
H59B H 0.7900 -0.0156 0.8388 0.044 Uiso 1 1 calc R U . . .
H59C H 0.8541 -0.0447 0.9123 0.044 Uiso 1 1 calc R U . . .
C60 C 1.1054(4) -0.0529(3) 0.8930(3) 0.0362(11) Uani 1 1 d . . . . .
H60A H 1.0967 -0.0601 0.9433 0.054 Uiso 1 1 calc R U . . .
H60B H 1.1788 -0.0231 0.9000 0.054 Uiso 1 1 calc R U . . .
H60C H 1.1009 -0.1080 0.8548 0.054 Uiso 1 1 calc R U . . .
F1 F 0.49349(17) 0.48886(13) 0.80965(12) 0.0231(5) Uani 1 1 d . . . . .
F2 F 0.36195(16) 0.51356(12) 0.67836(11) 0.0192(5) Uani 1 1 d . . . . .
F3 F 0.31042(16) 0.57856(12) 0.81799(11) 0.0188(5) Uani 1 1 d . . . . .
F4 F 0.19164(16) 0.44499(13) 0.71527(11) 0.0211(5) Uani 1 1 d . . . . .
F5 F 0.98504(17) 0.21268(12) 0.78581(12) 0.0224(5) Uani 1 1 d . . . . .
F6 F 0.79521(16) 0.13082(12) 0.79074(11) 0.0195(5) Uani 1 1 d . . . . .
F7 F 0.84774(17) 0.11682(12) 0.65165(11) 0.0206(5) Uani 1 1 d . . . . .
F8 F 0.68593(16) 0.21195(12) 0.69466(11) 0.0208(5) Uani 1 1 d . . . . .
Al1 Al 0.42507(9) 0.56216(7) 0.77505(6) 0.0189(3) Uani 1 1 d . . . . .
Al2 Al 0.90846(9) 0.12044(7) 0.74686(6) 0.0170(3) Uani 1 1 d . . . . .
Si1 Si 0.62038(9) 0.68434(7) 0.88773(6) 0.0218(3) Uani 1 1 d . . . . .
Si2 Si 0.60400(9) 0.63509(7) 0.70776(6) 0.0191(3) Uani 1 1 d . . . . .
Si3 Si 0.43210(9) 0.75177(7) 0.78025(7) 0.0245(3) Uani 1 1 d . . . . .
Si4 Si 1.14007(9) 0.05205(7) 0.75121(6) 0.0242(3) Uani 1 1 d . . . . .
Si5 Si 0.92333(10) -0.07084(7) 0.67448(7) 0.0284(3) Uani 1 1 d . . . . .
Si6 Si 0.98924(9) 0.00939(7) 0.85610(6) 0.0251(3) Uani 1 1 d . . . . .
Ti1 Ti 0.24007(6) 0.41066(4) 0.61025(4) 0.01945(18) Uani 1 1 d . . . . .
Ti2 Ti 0.16638(5) 0.50280(4) 0.82534(4) 0.01823(18) Uani 1 1 d . . . . .
Ti3 Ti 0.73115(6) 0.18495(4) 0.58801(4) 0.02099(18) Uani 1 1 d . . . . .
Ti4 Ti 0.66424(5) 0.21486(4) 0.80463(4) 0.01846(18) 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 C2 1.398(5) . ?
C1 C5 1.414(5) . ?
C1 Ti1 2.395(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(6) . ?
C2 Ti1 2.404(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(6) . ?
C3 Ti1 2.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(6) . ?
C4 Ti1 2.379(4) . ?
C4 H4 0.9500 . ?
C5 Ti1 2.364(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.389(5) . ?
C6 C7 1.395(6) . ?
C6 Ti1 2.343(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(5) . ?
C7 Ti1 2.352(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(6) . ?
C8 Ti1 2.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(6) . ?
C9 Ti1 2.398(4) . ?
C9 H9 0.9500 . ?
C10 Ti1 2.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(5) . ?
C11 C15 1.410(5) . ?
C11 Ti2 2.342(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(5) . ?
C12 Ti2 2.369(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(6) . ?
C13 Ti2 2.403(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(5) . ?
C14 Ti2 2.392(4) . ?
C14 H14 0.9500 . ?
C15 Ti2 2.364(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(6) . ?
C16 C20 1.408(6) . ?
C16 Ti2 2.371(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(6) . ?
C17 Ti2 2.377(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(6) . ?
C18 Ti2 2.394(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(6) . ?
C19 Ti2 2.408(4) . ?
C19 H19 0.9500 . ?
C20 Ti2 2.384(4) . ?
C20 H20 0.9500 . ?
C21 Si3 1.881(4) . ?
C21 Si1 1.886(4) . ?
C21 Si2 1.887(3) . ?
C21 Al1 1.966(4) . ?
C22 Si2 1.883(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si2 1.885(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si2 1.876(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si1 1.864(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si1 1.885(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si1 1.878(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si3 1.879(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si3 1.884(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si3 1.878(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C35 1.383(7) . ?
C31 C32 1.384(6) . ?
C31 Ti3 2.390(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(6) . ?
C32 Ti3 2.353(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(7) . ?
C33 Ti3 2.355(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.419(7) . ?
C34 Ti3 2.373(4) . ?
C34 H34 0.9500 . ?
C35 Ti3 2.409(4) . ?
C35 H35 0.9500 . ?
C36 C40 1.383(6) . ?
C36 C37 1.408(5) . ?
C36 Ti3 2.374(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(6) . ?
C37 Ti3 2.359(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.409(6) . ?
C38 Ti3 2.382(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(6) . ?
C39 Ti3 2.399(4) . ?
C39 H39 0.9500 . ?
C40 Ti3 2.407(4) . ?
C40 H40 0.9500 . ?
C41 C45 1.406(6) . ?
C41 C42 1.406(6) . ?
C41 Ti4 2.377(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(6) . ?
C42 Ti4 2.369(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.403(6) . ?
C43 Ti4 2.381(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(6) . ?
C44 Ti4 2.378(4) . ?
C44 H44 0.9500 . ?
C45 Ti4 2.403(4) . ?
C45 H45 0.9500 . ?
C46 C50 1.403(6) . ?
C46 C47 1.407(5) . ?
C46 Ti4 2.397(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(6) . ?
C47 Ti4 2.395(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.399(6) . ?
C48 Ti4 2.382(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.408(6) . ?
C49 Ti4 2.366(4) . ?
C49 H49 0.9500 . ?
C50 Ti4 2.353(4) . ?
C50 H50 0.9500 . ?
C51 Si4 1.879(4) . ?
C51 Si5 1.880(4) . ?
C51 Si6 1.891(4) . ?
C51 Al2 1.960(4) . ?
C52 Si5 1.881(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 Si5 1.877(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 Si5 1.875(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 Si4 1.877(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 Si4 1.890(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 Si4 1.880(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 Si6 1.886(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 Si6 1.875(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 Si6 1.885(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
F1 Al1 1.677(2) . ?
F2 Al1 1.724(2) . ?
F2 Ti1 2.155(2) . ?
F3 Al1 1.725(2) . ?
F3 Ti2 2.186(2) . ?
F4 Ti1 2.0506(19) . ?
F4 Ti2 2.0598(19) . ?
F5 Al2 1.675(2) . ?
F6 Al2 1.718(2) . ?
F6 Ti4 2.147(2) . ?
F7 Al2 1.718(2) . ?
F7 Ti3 2.173(2) . ?
F8 Ti4 2.0582(19) . ?
F8 Ti3 2.0596(19) . ?

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
C2 C1 C5 108.1(4) . . ?
C2 C1 Ti1 73.4(2) . . ?
C5 C1 Ti1 71.5(2) . . ?
C2 C1 H1 126.0 . . ?
C5 C1 H1 126.0 . . ?
Ti1 C1 H1 120.9 . . ?
C3 C2 C1 108.6(4) . . ?
C3 C2 Ti1 72.4(2) . . ?
C1 C2 Ti1 72.7(2) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Ti1 C2 H2 120.9 . . ?
C2 C3 C4 107.9(4) . . ?
C2 C3 Ti1 73.9(2) . . ?
C4 C3 Ti1 72.6(2) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Ti1 C3 H3 119.3 . . ?
C3 C4 C5 108.5(4) . . ?
C3 C4 Ti1 73.1(2) . . ?
C5 C4 Ti1 72.2(2) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Ti1 C4 H4 120.7 . . ?
C4 C5 C1 107.0(4) . . ?
C4 C5 Ti1 73.3(2) . . ?
C1 C5 Ti1 73.9(2) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Ti1 C5 H5 118.3 . . ?
C10 C6 C7 109.0(4) . . ?
C10 C6 Ti1 74.7(2) . . ?
C7 C6 Ti1 73.1(2) . . ?
C10 C6 H6 125.5 . . ?
C7 C6 H6 125.5 . . ?
Ti1 C6 H6 118.6 . . ?
C6 C7 C8 107.6(4) . . ?
C6 C7 Ti1 72.4(2) . . ?
C8 C7 Ti1 74.1(2) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 H7 126.2 . . ?
Ti1 C7 H7 119.3 . . ?
C7 C8 C9 107.9(4) . . ?
C7 C8 Ti1 71.6(2) . . ?
C9 C8 Ti1 73.4(2) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Ti1 C8 H8 120.7 . . ?
C10 C9 C8 107.8(4) . . ?
C10 C9 Ti1 72.5(2) . . ?
C8 C9 Ti1 72.3(2) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Ti1 C9 H9 120.8 . . ?
C6 C10 C9 107.7(4) . . ?
C6 C10 Ti1 71.2(2) . . ?
C9 C10 Ti1 73.4(2) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Ti1 C10 H10 121.0 . . ?
C12 C11 C15 107.9(3) . . ?
C12 C11 Ti2 73.9(2) . . ?
C15 C11 Ti2 73.4(2) . . ?
C12 C11 H11 126.0 . . ?
C15 C11 H11 126.0 . . ?
Ti2 C11 H11 118.6 . . ?
C11 C12 C13 108.7(4) . . ?
C11 C12 Ti2 71.7(2) . . ?
C13 C12 Ti2 74.3(2) . . ?
C11 C12 H12 125.6 . . ?
C13 C12 H12 125.6 . . ?
Ti2 C12 H12 120.0 . . ?
C12 C13 C14 107.3(4) . . ?
C12 C13 Ti2 71.7(2) . . ?
C14 C13 Ti2 72.5(2) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
Ti2 C13 H13 121.3 . . ?
C15 C14 C13 108.6(4) . . ?
C15 C14 Ti2 71.8(2) . . ?
C13 C14 Ti2 73.4(2) . . ?
C15 C14 H14 125.7 . . ?
C13 C14 H14 125.7 . . ?
Ti2 C14 H14 120.8 . . ?
C14 C15 C11 107.4(4) . . ?
C14 C15 Ti2 74.1(2) . . ?
C11 C15 Ti2 71.7(2) . . ?
C14 C15 H15 126.3 . . ?
C11 C15 H15 126.3 . . ?
Ti2 C15 H15 119.8 . . ?
C17 C16 C20 107.3(4) . . ?
C17 C16 Ti2 73.2(2) . . ?
C20 C16 Ti2 73.3(2) . . ?
C17 C16 H16 126.4 . . ?
C20 C16 H16 126.4 . . ?
Ti2 C16 H16 119.1 . . ?
C18 C17 C16 108.6(4) . . ?
C18 C17 Ti2 73.7(2) . . ?
C16 C17 Ti2 72.7(2) . . ?
C18 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
Ti2 C17 H17 119.6 . . ?
C19 C18 C17 107.9(4) . . ?
C19 C18 Ti2 73.7(2) . . ?
C17 C18 Ti2 72.4(2) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Ti2 C18 H18 119.7 . . ?
C18 C19 C20 108.4(4) . . ?
C18 C19 Ti2 72.7(2) . . ?
C20 C19 Ti2 72.2(2) . . ?
C18 C19 H19 125.8 . . ?
C20 C19 H19 125.8 . . ?
Ti2 C19 H19 121.0 . . ?
C19 C20 C16 107.8(4) . . ?
C19 C20 Ti2 74.0(2) . . ?
C16 C20 Ti2 72.2(2) . . ?
C19 C20 H20 126.1 . . ?
C16 C20 H20 126.1 . . ?
Ti2 C20 H20 119.5 . . ?
Si3 C21 Si1 111.81(18) . . ?
Si3 C21 Si2 112.16(19) . . ?
Si1 C21 Si2 111.03(18) . . ?
Si3 C21 Al1 108.98(18) . . ?
Si1 C21 Al1 106.13(18) . . ?
Si2 C21 Al1 106.37(17) . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C31 C32 109.3(4) . . ?
C35 C31 Ti3 74.0(3) . . ?
C32 C31 Ti3 71.6(2) . . ?
C35 C31 H31 125.4 . . ?
C32 C31 H31 125.4 . . ?
Ti3 C31 H31 120.8 . . ?
C31 C32 C33 108.7(4) . . ?
C31 C32 Ti3 74.5(2) . . ?
C33 C32 Ti3 73.0(2) . . ?
C31 C32 H32 125.7 . . ?
C33 C32 H32 125.7 . . ?
Ti3 C32 H32 118.7 . . ?
C34 C33 C32 107.1(4) . . ?
C34 C33 Ti3 73.7(3) . . ?
C32 C33 Ti3 72.8(2) . . ?
C34 C33 H33 126.4 . . ?
C32 C33 H33 126.4 . . ?
Ti3 C33 H33 119.0 . . ?
C33 C34 C35 109.2(4) . . ?
C33 C34 Ti3 72.3(2) . . ?
C35 C34 Ti3 74.1(3) . . ?
C33 C34 H34 125.4 . . ?
C35 C34 H34 125.4 . . ?
Ti3 C34 H34 119.9 . . ?
C31 C35 C34 105.8(4) . . ?
C31 C35 Ti3 72.5(2) . . ?
C34 C35 Ti3 71.3(2) . . ?
C31 C35 H35 127.1 . . ?
C34 C35 H35 127.1 . . ?
Ti3 C35 H35 120.9 . . ?
C40 C36 C37 108.8(4) . . ?
C40 C36 Ti3 74.5(2) . . ?
C37 C36 Ti3 72.1(2) . . ?
C40 C36 H36 125.6 . . ?
C37 C36 H36 125.6 . . ?
Ti3 C36 H36 119.6 . . ?
C38 C37 C36 106.9(4) . . ?
C38 C37 Ti3 73.7(2) . . ?
C36 C37 Ti3 73.3(2) . . ?
C38 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
Ti3 C37 H37 118.5 . . ?
C37 C38 C39 108.2(4) . . ?
C37 C38 Ti3 71.9(2) . . ?
C39 C38 Ti3 73.5(2) . . ?
C37 C38 H38 125.9 . . ?
C39 C38 H38 125.9 . . ?
Ti3 C38 H38 120.4 . . ?
C40 C39 C38 107.7(4) . . ?
C40 C39 Ti3 73.5(2) . . ?
C38 C39 Ti3 72.2(2) . . ?
C40 C39 H39 126.2 . . ?
C38 C39 H39 126.2 . . ?
Ti3 C39 H39 120.0 . . ?
C36 C40 C39 108.4(4) . . ?
C36 C40 Ti3 71.9(2) . . ?
C39 C40 Ti3 72.9(2) . . ?
C36 C40 H40 125.8 . . ?
C39 C40 H40 125.8 . . ?
Ti3 C40 H40 121.2 . . ?
C45 C41 C42 108.1(4) . . ?
C45 C41 Ti4 73.9(2) . . ?
C42 C41 Ti4 72.5(2) . . ?
C45 C41 H41 125.9 . . ?
C42 C41 H41 125.9 . . ?
Ti4 C41 H41 119.5 . . ?
C43 C42 C41 107.6(4) . . ?
C43 C42 Ti4 73.5(2) . . ?
C41 C42 Ti4 73.1(2) . . ?
C43 C42 H42 126.2 . . ?
C41 C42 H42 126.2 . . ?
Ti4 C42 H42 119.1 . . ?
C42 C43 C44 108.7(4) . . ?
C42 C43 Ti4 72.6(2) . . ?
C44 C43 Ti4 72.7(2) . . ?
C42 C43 H43 125.7 . . ?
C44 C43 H43 125.7 . . ?
Ti4 C43 H43 120.7 . . ?
C45 C44 C43 108.1(4) . . ?
C45 C44 Ti4 74.1(2) . . ?
C43 C44 Ti4 73.0(2) . . ?
C45 C44 H44 126.0 . . ?
C43 C44 H44 126.0 . . ?
Ti4 C44 H44 118.9 . . ?
C44 C45 C41 107.6(4) . . ?
C44 C45 Ti4 72.1(2) . . ?
C41 C45 Ti4 71.9(2) . . ?
C44 C45 H45 126.2 . . ?
C41 C45 H45 126.2 . . ?
Ti4 C45 H45 121.5 . . ?
C50 C46 C47 107.3(4) . . ?
C50 C46 Ti4 71.1(2) . . ?
C47 C46 Ti4 72.9(2) . . ?
C50 C46 H46 126.4 . . ?
C47 C46 H46 126.4 . . ?
Ti4 C46 H46 121.4 . . ?
C48 C47 C46 108.5(4) . . ?
C48 C47 Ti4 72.5(2) . . ?
C46 C47 Ti4 73.0(2) . . ?
C48 C47 H47 125.7 . . ?
C46 C47 H47 125.7 . . ?
Ti4 C47 H47 120.5 . . ?
C47 C48 C49 108.3(3) . . ?
C47 C48 Ti4 73.6(2) . . ?
C49 C48 Ti4 72.2(2) . . ?
C47 C48 H48 125.8 . . ?
C49 C48 H48 125.8 . . ?
Ti4 C48 H48 120.1 . . ?
C48 C49 C50 107.6(4) . . ?
C48 C49 Ti4 73.5(2) . . ?
C50 C49 Ti4 72.1(2) . . ?
C48 C49 H49 126.2 . . ?
C50 C49 H49 126.2 . . ?
Ti4 C49 H49 120.0 . . ?
C46 C50 C49 108.3(3) . . ?
C46 C50 Ti4 74.6(2) . . ?
C49 C50 Ti4 73.1(2) . . ?
C46 C50 H50 125.9 . . ?
C49 C50 H50 125.9 . . ?
Ti4 C50 H50 118.3 . . ?
Si4 C51 Si5 112.57(17) . . ?
Si4 C51 Si6 110.9(2) . . ?
Si5 C51 Si6 112.04(19) . . ?
Si4 C51 Al2 105.13(18) . . ?
Si5 C51 Al2 108.8(2) . . ?
Si6 C51 Al2 106.97(17) . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si4 C55 H55A 109.5 . . ?
Si4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si4 C57 H57A 109.5 . . ?
Si4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si6 C58 H58A 109.5 . . ?
Si6 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si6 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si6 C59 H59A 109.5 . . ?
Si6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si6 C60 H60A 109.5 . . ?
Si6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Al1 F2 Ti1 139.30(11) . . ?
Al1 F3 Ti2 136.95(11) . . ?
Ti1 F4 Ti2 167.32(11) . . ?
Al2 F6 Ti4 136.93(12) . . ?
Al2 F7 Ti3 139.02(11) . . ?
Ti4 F8 Ti3 165.87(12) . . ?
F1 Al1 F2 106.05(11) . . ?
F1 Al1 F3 105.54(11) . . ?
F2 Al1 F3 102.13(11) . . ?
F1 Al1 C21 113.52(14) . . ?
F2 Al1 C21 112.71(13) . . ?
F3 Al1 C21 115.77(13) . . ?
F5 Al2 F6 104.75(11) . . ?
F5 Al2 F7 106.16(11) . . ?
F6 Al2 F7 102.83(11) . . ?
F5 Al2 C51 114.56(14) . . ?
F6 Al2 C51 113.82(13) . . ?
F7 Al2 C51 113.60(14) . . ?
C25 Si1 C27 103.91(19) . . ?
C25 Si1 C26 105.2(2) . . ?
C27 Si1 C26 107.76(18) . . ?
C25 Si1 C21 114.74(17) . . ?
C27 Si1 C21 111.50(17) . . ?
C26 Si1 C21 113.07(18) . . ?
C24 Si2 C22 106.80(18) . . ?
C24 Si2 C23 105.81(18) . . ?
C22 Si2 C23 104.11(19) . . ?
C24 Si2 C21 113.46(17) . . ?
C22 Si2 C21 112.21(17) . . ?
C23 Si2 C21 113.73(17) . . ?
C30 Si3 C28 107.69(19) . . ?
C30 Si3 C21 112.62(17) . . ?
C28 Si3 C21 113.86(17) . . ?
C30 Si3 C29 104.04(18) . . ?
C28 Si3 C29 106.3(2) . . ?
C21 Si3 C29 111.62(18) . . ?
C55 Si4 C51 113.55(18) . . ?
C55 Si4 C57 106.0(2) . . ?
C51 Si4 C57 112.56(16) . . ?
C55 Si4 C56 105.72(18) . . ?
C51 Si4 C56 112.59(18) . . ?
C57 Si4 C56 105.81(19) . . ?
C54 Si5 C53 106.7(2) . . ?
C54 Si5 C51 113.5(2) . . ?
C53 Si5 C51 112.44(17) . . ?
C54 Si5 C52 106.1(2) . . ?
C53 Si5 C52 105.5(2) . . ?
C51 Si5 C52 112.04(18) . . ?
C59 Si6 C60 105.9(2) . . ?
C59 Si6 C58 104.80(18) . . ?
C60 Si6 C58 107.7(2) . . ?
C59 Si6 C51 113.33(18) . . ?
C60 Si6 C51 113.57(17) . . ?
C58 Si6 C51 111.01(17) . . ?
F4 Ti1 F2 77.55(8) . . ?
F4 Ti1 C6 81.92(11) . . ?
F2 Ti1 C6 88.23(12) . . ?
F4 Ti1 C7 84.13(11) . . ?
F2 Ti1 C7 122.10(12) . . ?
C6 Ti1 C7 34.57(14) . . ?
F4 Ti1 C5 127.27(12) . . ?
F2 Ti1 C5 85.80(11) . . ?
C6 Ti1 C5 147.71(14) . . ?
C7 Ti1 C5 143.90(14) . . ?
F4 Ti1 C4 136.16(13) . . ?
F2 Ti1 C4 119.66(12) . . ?
C6 Ti1 C4 134.02(15) . . ?
C7 Ti1 C4 111.51(15) . . ?
C5 Ti1 C4 34.47(14) . . ?
F4 Ti1 C8 116.51(12) . . ?
F2 Ti1 C8 137.04(12) . . ?
C6 Ti1 C8 56.99(14) . . ?
C7 Ti1 C8 34.38(13) . . ?
C5 Ti1 C8 109.70(14) . . ?
C4 Ti1 C8 79.62(15) . . ?
F4 Ti1 C3 104.03(12) . . ?
F2 Ti1 C3 135.48(12) . . ?
C6 Ti1 C3 136.29(15) . . ?
C7 Ti1 C3 102.11(15) . . ?
C5 Ti1 C3 57.35(14) . . ?
C4 Ti1 C3 34.25(14) . . ?
C8 Ti1 C3 83.01(15) . . ?
F4 Ti1 C10 112.19(12) . . ?
F2 Ti1 C10 80.18(12) . . ?
C6 Ti1 C10 34.15(13) . . ?
C7 Ti1 C10 57.16(14) . . ?
C5 Ti1 C10 113.61(14) . . ?
C4 Ti1 C10 110.50(15) . . ?
C8 Ti1 C10 56.86(15) . . ?
C3 Ti1 C10 134.53(15) . . ?
F4 Ti1 C1 92.85(11) . . ?
F2 Ti1 C1 78.99(11) . . ?
C6 Ti1 C1 166.99(14) . . ?
C7 Ti1 C1 157.07(14) . . ?
C5 Ti1 C1 34.55(13) . . ?
C4 Ti1 C1 56.66(14) . . ?
C8 Ti1 C1 135.42(14) . . ?
C3 Ti1 C1 56.52(14) . . ?
C10 Ti1 C1 142.84(14) . . ?
F4 Ti1 C9 137.65(12) . . ?
F2 Ti1 C9 107.27(13) . . ?
C6 Ti1 C9 56.75(14) . . ?
C7 Ti1 C9 57.13(14) . . ?
C5 Ti1 C9 95.03(15) . . ?
C4 Ti1 C9 79.21(16) . . ?
C8 Ti1 C9 34.30(14) . . ?
C3 Ti1 C9 100.57(16) . . ?
C10 Ti1 C9 34.05(15) . . ?
C1 Ti1 C9 129.50(14) . . ?
F4 Ti1 C2 80.60(11) . . ?
F2 Ti1 C2 106.88(12) . . ?
C6 Ti1 C2 153.71(14) . . ?
C7 Ti1 C2 123.61(15) . . ?
C5 Ti1 C2 57.00(14) . . ?
C4 Ti1 C2 56.33(14) . . ?
C8 Ti1 C2 115.22(15) . . ?
C3 Ti1 C2 33.75(14) . . ?
C10 Ti1 C2 166.77(14) . . ?
C1 Ti1 C2 33.86(13) . . ?
C9 Ti1 C2 133.27(15) . . ?
F4 Ti2 F3 77.08(8) . . ?
F4 Ti2 C11 81.80(11) . . ?
F3 Ti2 C11 87.40(11) . . ?
F4 Ti2 C15 84.26(11) . . ?
F3 Ti2 C15 121.57(11) . . ?
C11 Ti2 C15 34.87(13) . . ?
F4 Ti2 C12 112.48(11) . . ?
F3 Ti2 C12 80.03(11) . . ?
C11 Ti2 C12 34.40(13) . . ?
C15 Ti2 C12 57.24(14) . . ?
F4 Ti2 C16 126.29(12) . . ?
F3 Ti2 C16 84.92(11) . . ?
C11 Ti2 C16 147.87(14) . . ?
C15 Ti2 C16 145.32(14) . . ?
C12 Ti2 C16 113.47(14) . . ?
F4 Ti2 C17 138.08(12) . . ?
F3 Ti2 C17 117.91(12) . . ?
C11 Ti2 C17 134.13(14) . . ?
C15 Ti2 C17 112.83(15) . . ?
C12 Ti2 C17 108.76(14) . . ?
C16 Ti2 C17 34.09(14) . . ?
F4 Ti2 C20 92.23(11) . . ?
F3 Ti2 C20 79.95(11) . . ?
C11 Ti2 C20 166.96(13) . . ?
C15 Ti2 C20 156.39(14) . . ?
C12 Ti2 C20 143.51(14) . . ?
C16 Ti2 C20 34.43(13) . . ?
C17 Ti2 C20 56.51(14) . . ?
F4 Ti2 C14 116.41(12) . . ?
F3 Ti2 C14 136.62(12) . . ?
C11 Ti2 C14 57.04(14) . . ?
C15 Ti2 C14 34.09(13) . . ?
C12 Ti2 C14 56.60(14) . . ?
C16 Ti2 C14 111.37(14) . . ?
C17 Ti2 C14 80.71(14) . . ?
C20 Ti2 C14 135.63(14) . . ?
F4 Ti2 C18 107.09(12) . . ?
F3 Ti2 C18 135.87(12) . . ?
C11 Ti2 C18 136.62(14) . . ?
C15 Ti2 C18 102.49(15) . . ?
C12 Ti2 C18 132.02(14) . . ?
C16 Ti2 C18 56.60(14) . . ?
C17 Ti2 C18 33.90(14) . . ?
C20 Ti2 C18 56.24(14) . . ?
C14 Ti2 C18 82.17(15) . . ?
F4 Ti2 C13 137.73(12) . . ?
F3 Ti2 C13 107.43(11) . . ?
C11 Ti2 C13 57.04(13) . . ?
C15 Ti2 C13 57.02(14) . . ?
C12 Ti2 C13 33.99(13) . . ?
C16 Ti2 C13 95.88(14) . . ?
C17 Ti2 C13 78.26(14) . . ?
C20 Ti2 C13 130.03(14) . . ?
C14 Ti2 C13 34.14(14) . . ?
C18 Ti2 C13 98.04(14) . . ?
F4 Ti2 C19 82.35(11) . . ?
F3 Ti2 C19 108.90(12) . . ?
C11 Ti2 C19 153.99(14) . . ?
C15 Ti2 C19 122.81(15) . . ?
C12 Ti2 C19 164.48(13) . . ?
C16 Ti2 C19 56.47(14) . . ?
C17 Ti2 C19 56.00(14) . . ?
C20 Ti2 C19 33.73(14) . . ?
C14 Ti2 C19 113.58(15) . . ?
C18 Ti2 C19 33.57(14) . . ?
C13 Ti2 C19 130.98(14) . . ?
F8 Ti3 F7 77.77(8) . . ?
F8 Ti3 C32 81.92(11) . . ?
F7 Ti3 C32 88.87(12) . . ?
F8 Ti3 C33 85.50(13) . . ?
F7 Ti3 C33 122.68(13) . . ?
C32 Ti3 C33 34.21(15) . . ?
F8 Ti3 C37 124.26(12) . . ?
F7 Ti3 C37 83.49(12) . . ?
C32 Ti3 C37 149.90(14) . . ?
C33 Ti3 C37 145.83(16) . . ?
F8 Ti3 C34 118.03(15) . . ?
F7 Ti3 C34 135.39(14) . . ?
C32 Ti3 C34 56.23(16) . . ?
C33 Ti3 C34 34.04(16) . . ?
C37 Ti3 C34 112.12(17) . . ?
F8 Ti3 C36 90.20(11) . . ?
F7 Ti3 C36 80.05(12) . . ?
C32 Ti3 C36 167.58(15) . . ?
C33 Ti3 C36 155.04(16) . . ?
C37 Ti3 C36 34.60(13) . . ?
C34 Ti3 C36 136.16(16) . . ?
F8 Ti3 C38 137.24(12) . . ?
F7 Ti3 C38 116.51(13) . . ?
C32 Ti3 C38 134.77(15) . . ?
C33 Ti3 C38 112.80(17) . . ?
C37 Ti3 C38 34.36(15) . . ?
C34 Ti3 C38 81.24(17) . . ?
C36 Ti3 C38 56.61(14) . . ?
F8 Ti3 C31 111.36(12) . . ?
F7 Ti3 C31 79.49(13) . . ?
C32 Ti3 C31 33.92(14) . . ?
C33 Ti3 C31 56.59(16) . . ?
C37 Ti3 C31 115.99(14) . . ?
C34 Ti3 C31 55.96(17) . . ?
C36 Ti3 C31 146.10(15) . . ?
C38 Ti3 C31 110.87(15) . . ?
F8 Ti3 C39 106.51(12) . . ?
F7 Ti3 C39 135.73(12) . . ?
C32 Ti3 C39 135.32(15) . . ?
C33 Ti3 C39 101.57(16) . . ?
C37 Ti3 C39 57.16(15) . . ?
C34 Ti3 C39 82.63(16) . . ?
C36 Ti3 C39 56.23(14) . . ?
C38 Ti3 C39 34.29(14) . . ?
C31 Ti3 C39 133.31(16) . . ?
F8 Ti3 C40 81.03(11) . . ?
F7 Ti3 C40 109.43(12) . . ?
C32 Ti3 C40 151.56(15) . . ?
C33 Ti3 C40 121.52(16) . . ?
C37 Ti3 C40 56.85(14) . . ?
C34 Ti3 C40 114.03(16) . . ?
C36 Ti3 C40 33.62(14) . . ?
C38 Ti3 C40 56.31(14) . . ?
C31 Ti3 C40 166.45(15) . . ?
C39 Ti3 C40 33.61(14) . . ?
F8 Ti3 C35 138.03(13) . . ?
F7 Ti3 C35 104.87(16) . . ?
C32 Ti3 C35 56.57(15) . . ?
C33 Ti3 C35 57.30(16) . . ?
C37 Ti3 C35 97.40(15) . . ?
C34 Ti3 C35 34.52(18) . . ?
C36 Ti3 C35 131.75(15) . . ?
C38 Ti3 C35 80.06(16) . . ?
C31 Ti3 C35 33.49(16) . . ?
C39 Ti3 C35 99.98(17) . . ?
C40 Ti3 C35 133.02(17) . . ?
F8 Ti4 F6 78.07(8) . . ?
F8 Ti4 C50 81.15(11) . . ?
F6 Ti4 C50 89.70(11) . . ?
F8 Ti4 C49 85.13(11) . . ?
F6 Ti4 C49 124.05(11) . . ?
C50 Ti4 C49 34.71(13) . . ?
F8 Ti4 C42 125.54(12) . . ?
F6 Ti4 C42 83.11(11) . . ?
C50 Ti4 C42 149.59(15) . . ?
C49 Ti4 C42 144.79(14) . . ?
F8 Ti4 C41 91.58(12) . . ?
F6 Ti4 C41 79.37(11) . . ?
C50 Ti4 C41 167.96(13) . . ?
C49 Ti4 C41 154.72(14) . . ?
C42 Ti4 C41 34.46(14) . . ?
F8 Ti4 C44 107.84(12) . . ?
F6 Ti4 C44 135.38(12) . . ?
C50 Ti4 C44 134.75(14) . . ?
C49 Ti4 C44 100.57(14) . . ?
C42 Ti4 C44 56.94(14) . . ?
C41 Ti4 C44 56.66(14) . . ?
F8 Ti4 C43 138.53(12) . . ?
F6 Ti4 C43 115.59(12) . . ?
C50 Ti4 C43 134.34(14) . . ?
C49 Ti4 C43 112.15(14) . . ?
C42 Ti4 C43 33.86(14) . . ?
C41 Ti4 C43 56.46(14) . . ?
C44 Ti4 C43 34.28(14) . . ?
F8 Ti4 C48 117.84(12) . . ?
F6 Ti4 C48 136.74(12) . . ?
C50 Ti4 C48 57.15(13) . . ?
C49 Ti4 C48 34.27(14) . . ?
C42 Ti4 C48 110.84(14) . . ?
C41 Ti4 C48 134.83(13) . . ?
C44 Ti4 C48 80.90(14) . . ?
C43 Ti4 C48 80.14(14) . . ?
F8 Ti4 C47 137.40(12) . . ?
F6 Ti4 C47 106.37(12) . . ?
C50 Ti4 C47 56.91(13) . . ?
C49 Ti4 C47 56.73(14) . . ?
C42 Ti4 C47 96.88(15) . . ?
C41 Ti4 C47 131.02(14) . . ?
C44 Ti4 C47 98.06(14) . . ?
C43 Ti4 C47 78.95(14) . . ?
C48 Ti4 C47 33.85(14) . . ?
F8 Ti4 C46 111.04(11) . . ?
F6 Ti4 C46 80.11(11) . . ?
C50 Ti4 C46 34.34(14) . . ?
C49 Ti4 C46 57.13(14) . . ?
C42 Ti4 C46 115.27(15) . . ?
C41 Ti4 C46 145.34(15) . . ?
C44 Ti4 C46 132.13(14) . . ?
C43 Ti4 C46 109.89(14) . . ?
C48 Ti4 C46 56.74(13) . . ?
C47 Ti4 C46 34.15(13) . . ?
F8 Ti4 C45 82.21(11) . . ?
F6 Ti4 C45 109.36(12) . . ?
C50 Ti4 C45 151.40(15) . . ?
C49 Ti4 C45 120.68(15) . . ?
C42 Ti4 C45 56.98(14) . . ?
C41 Ti4 C45 34.21(14) . . ?
C44 Ti4 C45 33.82(13) . . ?
C43 Ti4 C45 56.40(14) . . ?
C48 Ti4 C45 112.45(14) . . ?
C47 Ti4 C45 131.43(14) . . ?
C46 Ti4 C45 165.47(13) . . ?

_refine_diff_density_max         1.452
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.097


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1530364'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            acb_1_097
_chemical_melting_point          ?
_chemical_formula_moiety         'C21.50 H41.50 Al Si3 Ti'
_chemical_formula_sum            'C21.50 H41.50 Al Si3 Ti'
_chemical_formula_weight         459.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.8040(5)
_cell_length_b                   20.5426(10)
_cell_length_c                   18.7994(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.291(2)
_cell_angle_gamma                90
_cell_volume                     5142.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Blocks
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             1980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.512
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6953
_exptl_absorpt_correction_T_max  0.7261
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            127502
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.498
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9445
_reflns_number_gt                7802
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+3.7584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9445
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.41625(16) 0.21452(11) 0.43408(12) 0.0143(5) Uani 1 1 d . . . . .
C2 C 0.29254(19) 0.18262(13) 0.54768(14) 0.0248(6) Uani 1 1 d . . . . .
H2A H 0.2932 0.1535 0.5891 0.037 Uiso 1 1 calc R U . . .
H2B H 0.2423 0.1674 0.5036 0.037 Uiso 1 1 calc R U . . .
H2C H 0.2756 0.2268 0.5599 0.037 Uiso 1 1 calc R U . . .
C3 C 0.49770(19) 0.23388(13) 0.60580(13) 0.0266(6) Uani 1 1 d . . . . .
H3A H 0.4753 0.2793 0.5989 0.040 Uiso 1 1 calc R U . . .
H3B H 0.5684 0.2312 0.6053 0.040 Uiso 1 1 calc R U . . .
H3C H 0.4902 0.2179 0.6532 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4719(2) 0.09786(12) 0.54779(14) 0.0269(6) Uani 1 1 d . . . . .
H4A H 0.4724 0.0849 0.5980 0.040 Uiso 1 1 calc R U . . .
H4B H 0.5406 0.0969 0.5424 0.040 Uiso 1 1 calc R U . . .
H4C H 0.4299 0.0676 0.5124 0.040 Uiso 1 1 calc R U . . .
C5 C 0.25956(19) 0.10239(12) 0.37922(14) 0.0244(6) Uani 1 1 d . . . . .
H5A H 0.2070 0.1322 0.3855 0.037 Uiso 1 1 calc R U . . .
H5B H 0.2839 0.0764 0.4241 0.037 Uiso 1 1 calc R U . . .
H5C H 0.2320 0.0734 0.3373 0.037 Uiso 1 1 calc R U . . .
C6 C 0.31632(18) 0.18791(12) 0.26800(12) 0.0199(5) Uani 1 1 d . . . . .
H6A H 0.2927 0.1535 0.2315 0.030 Uiso 1 1 calc R U . . .
H6B H 0.3698 0.2127 0.2549 0.030 Uiso 1 1 calc R U . . .
H6C H 0.2604 0.2171 0.2688 0.030 Uiso 1 1 calc R U . . .
C7 C 0.45912(19) 0.08691(12) 0.34931(14) 0.0261(6) Uani 1 1 d . . . . .
H7A H 0.4251 0.0553 0.3120 0.039 Uiso 1 1 calc R U . . .
H7B H 0.4869 0.0645 0.3963 0.039 Uiso 1 1 calc R U . . .
H7C H 0.5136 0.1079 0.3333 0.039 Uiso 1 1 calc R U . . .
C8 C 0.55814(18) 0.25469(12) 0.33388(13) 0.0224(5) Uani 1 1 d . . . . .
H8A H 0.6259 0.2702 0.3358 0.034 Uiso 1 1 calc R U . . .
H8B H 0.5089 0.2878 0.3104 0.034 Uiso 1 1 calc R U . . .
H8C H 0.5449 0.2143 0.3052 0.034 Uiso 1 1 calc R U . . .
C9 C 0.64546(17) 0.17578(12) 0.47059(14) 0.0235(6) Uani 1 1 d . . . . .
H9A H 0.6226 0.1331 0.4494 0.035 Uiso 1 1 calc R U . . .
H9B H 0.6557 0.1743 0.5242 0.035 Uiso 1 1 calc R U . . .
H9C H 0.7089 0.1870 0.4594 0.035 Uiso 1 1 calc R U . . .
C10 C 0.59896(17) 0.31480(12) 0.48257(14) 0.0225(5) Uani 1 1 d . . . . .
H10A H 0.6714 0.3177 0.4879 0.034 Uiso 1 1 calc R U . . .
H10B H 0.5865 0.3132 0.5315 0.034 Uiso 1 1 calc R U . . .
H10C H 0.5655 0.3530 0.4558 0.034 Uiso 1 1 calc R U . . .
C11 C 0.36236(16) 0.35807(11) 0.34201(12) 0.0138(5) Uani 1 1 d . . . . .
C12 C 0.32425(17) 0.36226(11) 0.26372(12) 0.0158(5) Uani 1 1 d . . . . .
H12 H 0.2800 0.3317 0.2338 0.019 Uiso 1 1 calc R U . . .
C13 C 0.36191(18) 0.41806(11) 0.23767(13) 0.0198(5) Uani 1 1 d . . . . .
H13 H 0.3468 0.4321 0.1878 0.024 Uiso 1 1 calc R U . . .
C14 C 0.42622(17) 0.44985(12) 0.29853(13) 0.0199(5) Uani 1 1 d . . . . .
H14 H 0.4628 0.4887 0.2969 0.024 Uiso 1 1 calc R U . . .
C15 C 0.42656(16) 0.41394(11) 0.36166(13) 0.0166(5) Uani 1 1 d . . . . .
H15 H 0.4637 0.4248 0.4103 0.020 Uiso 1 1 calc R U . . .
C16 C 0.19896(19) 0.54962(11) 0.35658(14) 0.0245(6) Uani 1 1 d . . . . .
H16 H 0.1912 0.5558 0.4049 0.029 Uiso 1 1 calc R U . . .
C17 C 0.28485(19) 0.56413(11) 0.33316(14) 0.0242(6) Uani 1 1 d . . . . .
H17 H 0.3461 0.5811 0.3631 0.029 Uiso 1 1 calc R U . . .
C18 C 0.26469(19) 0.54916(11) 0.25784(14) 0.0226(6) Uani 1 1 d . . . . .
H18 H 0.3094 0.5552 0.2277 0.027 Uiso 1 1 calc R U . . .
C19 C 0.16676(19) 0.52368(12) 0.23461(14) 0.0249(6) Uani 1 1 d . . . . .
H19 H 0.1339 0.5088 0.1864 0.030 Uiso 1 1 calc R U . . .
C20 C 0.12653(19) 0.52430(12) 0.29613(14) 0.0244(6) Uani 1 1 d . . . . .
H20 H 0.0613 0.5100 0.2965 0.029 Uiso 1 1 calc R U . . .
C21 C -0.03159(16) 0.30379(11) 0.28095(12) 0.0136(5) Uani 1 1 d . . . . .
C22 C -0.11746(18) 0.44249(12) 0.30730(13) 0.0220(5) Uani 1 1 d . . . . .
H22A H -0.0490 0.4502 0.3378 0.033 Uiso 1 1 calc R U . . .
H22B H -0.1608 0.4305 0.3390 0.033 Uiso 1 1 calc R U . . .
H22C H -0.1433 0.4822 0.2799 0.033 Uiso 1 1 calc R U . . .
C23 C -0.07853(19) 0.41361(12) 0.16183(13) 0.0250(6) Uani 1 1 d . . . . .
H23A H -0.0889 0.3828 0.1207 0.038 Uiso 1 1 calc R U . . .
H23B H -0.0075 0.4259 0.1778 0.038 Uiso 1 1 calc R U . . .
H23C H -0.1195 0.4525 0.1459 0.038 Uiso 1 1 calc R U . . .
C24 C -0.25265(17) 0.35343(13) 0.20468(14) 0.0275(6) Uani 1 1 d . . . . .
H24A H -0.2893 0.3911 0.1790 0.041 Uiso 1 1 calc R U . . .
H24B H -0.2799 0.3414 0.2460 0.041 Uiso 1 1 calc R U . . .
H24C H -0.2600 0.3167 0.1704 0.041 Uiso 1 1 calc R U . . .
C25 C -0.13128(18) 0.23390(13) 0.12763(13) 0.0250(6) Uani 1 1 d . . . . .
H25A H -0.1160 0.2033 0.0921 0.038 Uiso 1 1 calc R U . . .
H25B H -0.1563 0.2748 0.1026 0.038 Uiso 1 1 calc R U . . .
H25C H -0.1826 0.2151 0.1489 0.038 Uiso 1 1 calc R U . . .
C26 C 0.07725(17) 0.28659(12) 0.15525(13) 0.0206(5) Uani 1 1 d . . . . .
H26A H 0.1409 0.2627 0.1697 0.031 Uiso 1 1 calc R U . . .
H26B H 0.0890 0.3324 0.1694 0.031 Uiso 1 1 calc R U . . .
H26C H 0.0493 0.2834 0.1017 0.031 Uiso 1 1 calc R U . . .
C27 C 0.03524(18) 0.16829(11) 0.23737(13) 0.0213(5) Uani 1 1 d . . . . .
H27A H 0.0444 0.1422 0.1960 0.032 Uiso 1 1 calc R U . . .
H27B H -0.0126 0.1465 0.2597 0.032 Uiso 1 1 calc R U . . .
H27C H 0.0999 0.1731 0.2743 0.032 Uiso 1 1 calc R U . . .
C28 C 0.00584(18) 0.19991(12) 0.40772(13) 0.0223(5) Uani 1 1 d . . . . .
H28A H -0.0078 0.1972 0.4562 0.033 Uiso 1 1 calc R U . . .
H28B H 0.0738 0.2169 0.4133 0.033 Uiso 1 1 calc R U . . .
H28C H 0.0005 0.1565 0.3855 0.033 Uiso 1 1 calc R U . . .
C29 C -0.19459(18) 0.20172(12) 0.29848(14) 0.0243(6) Uani 1 1 d . . . . .
H29A H -0.1707 0.1701 0.2679 0.036 Uiso 1 1 calc R U . . .
H29B H -0.2483 0.2282 0.2672 0.036 Uiso 1 1 calc R U . . .
H29C H -0.2205 0.1786 0.3352 0.036 Uiso 1 1 calc R U . . .
C30 C -0.13991(18) 0.30869(12) 0.40950(13) 0.0219(5) Uani 1 1 d . . . . .
H30A H -0.1613 0.2813 0.4453 0.033 Uiso 1 1 calc R U . . .
H30B H -0.1976 0.3333 0.3803 0.033 Uiso 1 1 calc R U . . .
H30C H -0.0878 0.3390 0.4357 0.033 Uiso 1 1 calc R U . . .
C31 C 0.10389(15) 0.37039(11) 0.44121(12) 0.0136(5) Uani 1 1 d . . . . .
C32 C 0.09009(16) 0.43534(11) 0.46451(13) 0.0169(5) Uani 1 1 d . . . . .
H32 H 0.0715 0.4717 0.4326 0.020 Uiso 1 1 calc R U . . .
C33 C 0.10797(16) 0.43719(12) 0.54112(13) 0.0203(5) Uani 1 1 d . . . . .
H33 H 0.1034 0.4745 0.5698 0.024 Uiso 1 1 calc R U . . .
C34 C 0.13406(17) 0.37386(12) 0.56829(13) 0.0204(5) Uani 1 1 d . . . . .
H34 H 0.1512 0.3610 0.6186 0.024 Uiso 1 1 calc R U . . .
C35 C 0.13008(16) 0.33346(12) 0.50775(12) 0.0161(5) Uani 1 1 d . . . . .
H35 H 0.1430 0.2880 0.5105 0.019 Uiso 1 1 calc R U . . .
C36 C 0.43140(16) 0.42891(12) 0.55805(12) 0.0170(5) Uani 1 1 d . . . . .
H36 H 0.4793 0.4047 0.5409 0.020 Uiso 1 1 calc R U . . .
C37 C 0.38768(16) 0.48856(11) 0.52896(13) 0.0182(5) Uani 1 1 d . . . . .
H37 H 0.4012 0.5116 0.4888 0.022 Uiso 1 1 calc R U . . .
C38 C 0.32061(17) 0.50795(12) 0.56982(13) 0.0190(5) Uani 1 1 d . . . . .
H38 H 0.2804 0.5461 0.5619 0.023 Uiso 1 1 calc R U . . .
C39 C 0.32389(16) 0.46073(11) 0.62430(12) 0.0176(5) Uani 1 1 d . . . . .
H39 H 0.2865 0.4619 0.6601 0.021 Uiso 1 1 calc R U . . .
C40 C 0.39128(16) 0.41158(11) 0.61737(12) 0.0169(5) Uani 1 1 d . . . . .
H40 H 0.4071 0.3736 0.6470 0.020 Uiso 1 1 calc R U . . .
C41 C 0.7623(2) 0.01759(15) 0.45250(16) 0.0363(7) Uani 1 1 d . . . . .
H41A H 0.7599 0.0450 0.4946 0.054 Uiso 1 1 calc R U . . .
H41B H 0.7040 -0.0115 0.4405 0.054 Uiso 1 1 calc R U . . .
H41C H 0.7615 0.0452 0.4098 0.054 Uiso 1 1 calc R U . . .
C42 C 0.85784(19) -0.02267(13) 0.47182(15) 0.0294(6) Uani 1 1 d . . . . .
H42A H 0.8566 -0.0535 0.4312 0.035 Uiso 1 1 calc R U . . .
H42B H 0.8602 -0.0484 0.5168 0.035 Uiso 1 1 calc R U . . .
C43 C 0.95177(19) 0.01896(12) 0.48498(14) 0.0250(6) Uani 1 1 d . . . . .
H43A H 0.9540 0.0397 0.4379 0.030 Uiso 1 1 calc R U . . .
H43B H 0.9478 0.0540 0.5202 0.030 Uiso 1 1 calc R U . . .
Al1 Al 0.09984(5) 0.33913(3) 0.34203(3) 0.01191(15) Uani 1 1 d . . . . .
Al2 Al 0.32951(5) 0.29458(3) 0.40957(4) 0.01208(15) Uani 1 1 d . . . . .
Si1 Si -0.11618(5) 0.37456(3) 0.24047(3) 0.01748(15) Uani 1 1 d . . . . .
Si2 Si -0.08813(5) 0.25584(3) 0.34653(4) 0.01662(15) Uani 1 1 d . . . . .
Si3 Si -0.01402(5) 0.25033(3) 0.20330(3) 0.01561(15) Uani 1 1 d . . . . .
Si4 Si 0.36627(5) 0.15055(3) 0.36143(4) 0.01670(15) Uani 1 1 d . . . . .
Si5 Si 0.41973(5) 0.18281(3) 0.52938(3) 0.01789(15) Uani 1 1 d . . . . .
Si6 Si 0.54802(5) 0.23906(3) 0.42987(4) 0.01691(15) Uani 1 1 d . . . . .
Ti1 Ti 0.26337(3) 0.45029(2) 0.31926(2) 0.01312(10) Uani 1 1 d . . . . .
Ti2 Ti 0.25764(3) 0.40944(2) 0.50941(2) 0.01174(10) Uani 1 1 d . . . . .
H1 H 0.1479(17) 0.3932(11) 0.2963(12) 0.018(6) Uiso 1 1 d . . . . .
H2 H 0.3167(17) 0.3304(11) 0.4840(13) 0.019(6) Uiso 1 1 d . . . . .
H3 H 0.1965(17) 0.2820(11) 0.3654(12) 0.019(6) Uiso 1 1 d . . . . .
H4 H 0.2618(17) 0.4352(11) 0.4171(12) 0.022(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si4 1.890(2) . ?
C1 Si5 1.895(2) . ?
C1 Si6 1.909(2) . ?
C1 Al2 2.015(2) . ?
C2 Si5 1.876(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si5 1.873(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si5 1.885(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si4 1.876(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si4 1.874(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si4 1.886(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si6 1.874(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si6 1.882(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si6 1.879(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.429(3) . ?
C11 C15 1.437(3) . ?
C11 Al2 1.955(2) . ?
C11 Ti1 2.309(2) . ?
C12 C13 1.399(3) . ?
C12 Ti1 2.351(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.410(3) . ?
C13 Ti1 2.396(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(3) . ?
C14 Ti1 2.381(2) . ?
C14 H14 0.9500 . ?
C15 Ti1 2.307(2) . ?
C15 H15 0.9500 . ?
C16 C20 1.401(4) . ?
C16 C17 1.401(4) . ?
C16 Ti1 2.403(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(3) . ?
C17 Ti1 2.363(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(3) . ?
C18 Ti1 2.339(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.409(4) . ?
C19 Ti1 2.338(2) . ?
C19 H19 0.9500 . ?
C20 Ti1 2.374(2) . ?
C20 H20 0.9500 . ?
C21 Si3 1.893(2) . ?
C21 Si1 1.894(2) . ?
C21 Si2 1.899(2) . ?
C21 Al1 2.010(2) . ?
C22 Si1 1.881(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si1 1.872(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si1 1.877(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si3 1.882(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si3 1.886(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si3 1.866(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si2 1.881(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si2 1.874(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si2 1.881(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C35 1.426(3) . ?
C31 C32 1.433(3) . ?
C31 Al1 1.959(2) . ?
C31 Ti2 2.314(2) . ?
C32 C33 1.396(3) . ?
C32 Ti2 2.305(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.409(4) . ?
C33 Ti2 2.366(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(3) . ?
C34 Ti2 2.380(2) . ?
C34 H34 0.9500 . ?
C35 Ti2 2.347(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.411(3) . ?
C36 C40 1.415(3) . ?
C36 Ti2 2.365(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.407(3) . ?
C37 Ti2 2.377(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.403(3) . ?
C38 Ti2 2.371(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(3) . ?
C39 Ti2 2.360(2) . ?
C39 H39 0.9500 . ?
C40 Ti2 2.356(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.517(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.518(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C43 1.517(5) 3_756 ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
Al1 H1 1.65(2) . ?
Al1 H3 1.74(2) . ?
Al2 H2 1.63(2) . ?
Al2 H3 1.82(2) . ?
Ti1 H1 1.93(2) . ?
Ti1 H4 1.87(2) . ?
Ti2 H2 1.93(2) . ?
Ti2 H4 1.83(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
Si4 C1 Si5 110.96(11) . . ?
Si4 C1 Si6 108.90(11) . . ?
Si5 C1 Si6 110.06(11) . . ?
Si4 C1 Al2 108.70(10) . . ?
Si5 C1 Al2 111.23(11) . . ?
Si6 C1 Al2 106.86(11) . . ?
Si5 C2 H2A 109.5 . . ?
Si5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si5 C3 H3A 109.5 . . ?
Si5 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si5 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si5 C4 H4A 109.5 . . ?
Si5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si4 C5 H5A 109.5 . . ?
Si4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si4 C6 H6A 109.5 . . ?
Si4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si6 C8 H8A 109.5 . . ?
Si6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si6 C9 H9A 109.5 . . ?
Si6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si6 C10 H10A 109.5 . . ?
Si6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 104.54(19) . . ?
C12 C11 Al2 128.59(17) . . ?
C15 C11 Al2 126.76(17) . . ?
C12 C11 Ti1 73.78(13) . . ?
C15 C11 Ti1 71.77(12) . . ?
Al2 C11 Ti1 116.13(10) . . ?
C13 C12 C11 109.9(2) . . ?
C13 C12 Ti1 74.61(13) . . ?
C11 C12 Ti1 70.52(12) . . ?
C13 C12 H12 125.1 . . ?
C11 C12 H12 125.1 . . ?
Ti1 C12 H12 121.4 . . ?
C12 C13 C14 107.9(2) . . ?
C12 C13 Ti1 71.12(13) . . ?
C14 C13 Ti1 72.23(13) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Ti1 C13 H13 122.3 . . ?
C15 C14 C13 107.8(2) . . ?
C15 C14 Ti1 69.79(13) . . ?
C13 C14 Ti1 73.43(13) . . ?
C15 C14 H14 126.1 . . ?
C13 C14 H14 126.1 . . ?
Ti1 C14 H14 122.3 . . ?
C14 C15 C11 109.9(2) . . ?
C14 C15 Ti1 75.59(13) . . ?
C11 C15 Ti1 71.94(12) . . ?
C14 C15 H15 125.1 . . ?
C11 C15 H15 125.1 . . ?
Ti1 C15 H15 119.1 . . ?
C20 C16 C17 107.8(2) . . ?
C20 C16 Ti1 71.81(14) . . ?
C17 C16 Ti1 71.34(14) . . ?
C20 C16 H16 126.1 . . ?
C17 C16 H16 126.1 . . ?
Ti1 C16 H16 122.5 . . ?
C16 C17 C18 108.1(2) . . ?
C16 C17 Ti1 74.48(14) . . ?
C18 C17 Ti1 71.69(14) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
Ti1 C17 H17 119.7 . . ?
C17 C18 C19 108.3(2) . . ?
C17 C18 Ti1 73.59(14) . . ?
C19 C18 Ti1 72.44(13) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
Ti1 C18 H18 119.9 . . ?
C18 C19 C20 107.2(2) . . ?
C18 C19 Ti1 72.53(13) . . ?
C20 C19 Ti1 74.02(14) . . ?
C18 C19 H19 126.4 . . ?
C20 C19 H19 126.4 . . ?
Ti1 C19 H19 119.0 . . ?
C16 C20 C19 108.5(2) . . ?
C16 C20 Ti1 74.10(14) . . ?
C19 C20 Ti1 71.20(14) . . ?
C16 C20 H20 125.7 . . ?
C19 C20 H20 125.7 . . ?
Ti1 C20 H20 120.7 . . ?
Si3 C21 Si1 109.04(11) . . ?
Si3 C21 Si2 110.97(11) . . ?
Si1 C21 Si2 110.10(11) . . ?
Si3 C21 Al1 111.73(11) . . ?
Si1 C21 Al1 108.68(11) . . ?
Si2 C21 Al1 106.27(10) . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C31 C32 104.51(19) . . ?
C35 C31 Al1 126.71(17) . . ?
C32 C31 Al1 128.59(17) . . ?
C35 C31 Ti2 73.44(12) . . ?
C32 C31 Ti2 71.59(12) . . ?
Al1 C31 Ti2 115.65(10) . . ?
C33 C32 C31 109.8(2) . . ?
C33 C32 Ti2 75.00(13) . . ?
C31 C32 Ti2 72.28(12) . . ?
C33 C32 H32 125.1 . . ?
C31 C32 H32 125.1 . . ?
Ti2 C32 H32 119.3 . . ?
C32 C33 C34 107.9(2) . . ?
C32 C33 Ti2 70.25(12) . . ?
C34 C33 Ti2 73.27(13) . . ?
C32 C33 H33 126.0 . . ?
C34 C33 H33 126.0 . . ?
Ti2 C33 H33 122.1 . . ?
C35 C34 C33 107.5(2) . . ?
C35 C34 Ti2 71.51(13) . . ?
C33 C34 Ti2 72.18(13) . . ?
C35 C34 H34 126.2 . . ?
C33 C34 H34 126.2 . . ?
Ti2 C34 H34 121.8 . . ?
C34 C35 C31 110.2(2) . . ?
C34 C35 Ti2 74.10(13) . . ?
C31 C35 Ti2 70.95(12) . . ?
C34 C35 H35 124.9 . . ?
C31 C35 H35 124.9 . . ?
Ti2 C35 H35 121.6 . . ?
C37 C36 C40 107.9(2) . . ?
C37 C36 Ti2 73.17(13) . . ?
C40 C36 Ti2 72.20(12) . . ?
C37 C36 H36 126.0 . . ?
C40 C36 H36 126.0 . . ?
Ti2 C36 H36 120.4 . . ?
C38 C37 C36 108.1(2) . . ?
C38 C37 Ti2 72.50(13) . . ?
C36 C37 Ti2 72.22(13) . . ?
C38 C37 H37 126.0 . . ?
C36 C37 H37 126.0 . . ?
Ti2 C37 H37 121.1 . . ?
C39 C38 C37 107.7(2) . . ?
C39 C38 Ti2 72.34(13) . . ?
C37 C38 Ti2 73.01(13) . . ?
C39 C38 H38 126.2 . . ?
C37 C38 H38 126.2 . . ?
Ti2 C38 H38 120.3 . . ?
C40 C39 C38 108.9(2) . . ?
C40 C39 Ti2 72.54(13) . . ?
C38 C39 Ti2 73.17(13) . . ?
C40 C39 H39 125.5 . . ?
C38 C39 H39 125.5 . . ?
Ti2 C39 H39 120.5 . . ?
C39 C40 C36 107.4(2) . . ?
C39 C40 Ti2 72.86(13) . . ?
C36 C40 Ti2 72.91(12) . . ?
C39 C40 H40 126.3 . . ?
C36 C40 H40 126.3 . . ?
Ti2 C40 H40 119.8 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 C43 112.5(2) . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C43 C43 C42 113.5(3) 3_756 . ?
C43 C43 H43A 108.9 3_756 . ?
C42 C43 H43A 108.9 . . ?
C43 C43 H43B 108.9 3_756 . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C31 Al1 C21 117.21(9) . . ?
C31 Al1 H1 111.2(8) . . ?
C21 Al1 H1 111.9(8) . . ?
C31 Al1 H3 98.8(7) . . ?
C21 Al1 H3 114.6(8) . . ?
H1 Al1 H3 101.5(11) . . ?
C11 Al2 C1 117.86(9) . . ?
C11 Al2 H2 110.6(8) . . ?
C1 Al2 H2 111.4(8) . . ?
C11 Al2 H3 100.2(7) . . ?
C1 Al2 H3 117.1(7) . . ?
H2 Al2 H3 97.5(11) . . ?
C23 Si1 C24 106.12(12) . . ?
C23 Si1 C22 105.25(12) . . ?
C24 Si1 C22 103.04(11) . . ?
C23 Si1 C21 112.09(11) . . ?
C24 Si1 C21 114.88(11) . . ?
C22 Si1 C21 114.48(10) . . ?
C29 Si2 C30 105.43(11) . . ?
C29 Si2 C28 105.01(12) . . ?
C30 Si2 C28 106.44(11) . . ?
C29 Si2 C21 113.52(11) . . ?
C30 Si2 C21 113.49(11) . . ?
C28 Si2 C21 112.25(10) . . ?
C27 Si3 C25 105.09(11) . . ?
C27 Si3 C26 106.98(11) . . ?
C25 Si3 C26 105.00(11) . . ?
C27 Si3 C21 111.61(10) . . ?
C25 Si3 C21 115.29(10) . . ?
C26 Si3 C21 112.20(10) . . ?
C6 Si4 C5 105.72(11) . . ?
C6 Si4 C7 105.33(11) . . ?
C5 Si4 C7 104.27(12) . . ?
C6 Si4 C1 111.51(10) . . ?
C5 Si4 C1 113.08(11) . . ?
C7 Si4 C1 116.05(11) . . ?
C3 Si5 C2 103.70(12) . . ?
C3 Si5 C4 105.26(12) . . ?
C2 Si5 C4 107.18(12) . . ?
C3 Si5 C1 113.51(11) . . ?
C2 Si5 C1 112.49(10) . . ?
C4 Si5 C1 113.88(11) . . ?
C8 Si6 C10 104.68(12) . . ?
C8 Si6 C9 106.46(11) . . ?
C10 Si6 C9 103.27(11) . . ?
C8 Si6 C1 113.51(10) . . ?
C10 Si6 C1 115.15(10) . . ?
C9 Si6 C1 112.78(11) . . ?
C15 Ti1 C11 36.29(8) . . ?
C15 Ti1 C19 140.71(9) . . ?
C11 Ti1 C19 149.19(9) . . ?
C15 Ti1 C18 108.53(8) . . ?
C11 Ti1 C18 136.28(8) . . ?
C19 Ti1 C18 35.03(9) . . ?
C15 Ti1 C12 58.24(8) . . ?
C11 Ti1 C12 35.70(8) . . ?
C19 Ti1 C12 113.60(9) . . ?
C18 Ti1 C12 113.48(8) . . ?
C15 Ti1 C17 101.51(8) . . ?
C11 Ti1 C17 137.79(8) . . ?
C19 Ti1 C17 57.96(9) . . ?
C18 Ti1 C17 34.73(8) . . ?
C12 Ti1 C17 139.56(9) . . ?
C15 Ti1 C20 158.13(9) . . ?
C11 Ti1 C20 164.34(8) . . ?
C19 Ti1 C20 34.78(9) . . ?
C18 Ti1 C20 57.50(9) . . ?
C12 Ti1 C20 140.49(9) . . ?
C17 Ti1 C20 57.11(9) . . ?
C15 Ti1 C14 34.62(8) . . ?
C11 Ti1 C14 59.27(8) . . ?
C19 Ti1 C14 106.55(9) . . ?
C18 Ti1 C14 77.99(9) . . ?
C12 Ti1 C14 57.38(8) . . ?
C17 Ti1 C14 85.73(9) . . ?
C20 Ti1 C14 135.44(9) . . ?
C15 Ti1 C13 57.61(8) . . ?
C11 Ti1 C13 58.92(8) . . ?
C19 Ti1 C13 93.48(9) . . ?
C18 Ti1 C13 81.04(9) . . ?
C12 Ti1 C13 34.27(8) . . ?
C17 Ti1 C13 105.57(9) . . ?
C20 Ti1 C13 128.19(9) . . ?
C14 Ti1 C13 34.33(8) . . ?
C15 Ti1 C16 125.22(9) . . ?
C11 Ti1 C16 152.75(8) . . ?
C19 Ti1 C16 57.49(9) . . ?
C18 Ti1 C16 57.21(9) . . ?
C12 Ti1 C16 170.29(8) . . ?
C17 Ti1 C16 34.18(9) . . ?
C20 Ti1 C16 34.10(9) . . ?
C14 Ti1 C16 119.28(9) . . ?
C13 Ti1 C16 137.53(9) . . ?
C15 Ti1 H1 123.6(7) . . ?
C11 Ti1 H1 87.5(7) . . ?
C19 Ti1 H1 87.2(7) . . ?
C18 Ti1 H1 122.0(7) . . ?
C12 Ti1 H1 78.7(7) . . ?
C17 Ti1 H1 134.2(7) . . ?
C20 Ti1 H1 77.2(7) . . ?
C14 Ti1 H1 136.0(7) . . ?
C13 Ti1 H1 105.3(7) . . ?
C16 Ti1 H1 103.5(7) . . ?
C15 Ti1 H4 82.5(7) . . ?
C11 Ti1 H4 80.9(7) . . ?
C19 Ti1 H4 128.6(7) . . ?
C18 Ti1 H4 129.2(7) . . ?
C12 Ti1 H4 114.1(7) . . ?
C17 Ti1 H4 95.1(7) . . ?
C20 Ti1 H4 94.1(7) . . ?
C14 Ti1 H4 114.6(7) . . ?
C13 Ti1 H4 137.7(7) . . ?
C16 Ti1 H4 75.6(7) . . ?
H1 Ti1 H4 84.1(10) . . ?
C32 Ti2 C31 36.13(8) . . ?
C32 Ti2 C35 58.12(8) . . ?
C31 Ti2 C35 35.61(8) . . ?
C32 Ti2 C40 142.49(8) . . ?
C31 Ti2 C40 151.54(8) . . ?
C35 Ti2 C40 115.99(8) . . ?
C32 Ti2 C39 109.96(8) . . ?
C31 Ti2 C39 137.66(8) . . ?
C35 Ti2 C39 114.67(8) . . ?
C40 Ti2 C39 34.59(8) . . ?
C32 Ti2 C36 156.90(9) . . ?
C31 Ti2 C36 163.99(8) . . ?
C35 Ti2 C36 142.99(8) . . ?
C40 Ti2 C36 34.89(8) . . ?
C39 Ti2 C36 57.45(8) . . ?
C32 Ti2 C33 34.75(8) . . ?
C31 Ti2 C33 59.27(8) . . ?
C35 Ti2 C33 57.43(8) . . ?
C40 Ti2 C33 108.42(8) . . ?
C39 Ti2 C33 79.35(8) . . ?
C36 Ti2 C33 136.54(8) . . ?
C32 Ti2 C38 100.61(8) . . ?
C31 Ti2 C38 136.73(8) . . ?
C35 Ti2 C38 138.86(8) . . ?
C40 Ti2 C38 57.75(8) . . ?
C39 Ti2 C38 34.50(8) . . ?
C36 Ti2 C38 57.59(8) . . ?
C33 Ti2 C38 84.72(8) . . ?
C32 Ti2 C37 122.86(8) . . ?
C31 Ti2 C37 150.15(8) . . ?
C35 Ti2 C37 171.90(8) . . ?
C40 Ti2 C37 57.74(8) . . ?
C39 Ti2 C37 57.23(8) . . ?
C36 Ti2 C37 34.61(8) . . ?
C33 Ti2 C37 118.05(8) . . ?
C38 Ti2 C37 34.49(8) . . ?
C32 Ti2 C34 57.88(8) . . ?
C31 Ti2 C34 59.09(8) . . ?
C35 Ti2 C34 34.39(8) . . ?
C40 Ti2 C34 95.71(8) . . ?
C39 Ti2 C34 82.17(8) . . ?
C36 Ti2 C34 130.57(8) . . ?
C33 Ti2 C34 34.55(9) . . ?
C38 Ti2 C34 104.87(8) . . ?
C37 Ti2 C34 137.96(8) . . ?
C32 Ti2 H2 123.5(7) . . ?
C31 Ti2 H2 87.5(7) . . ?
C35 Ti2 H2 78.6(7) . . ?
C40 Ti2 H2 86.7(7) . . ?
C39 Ti2 H2 121.0(7) . . ?
C36 Ti2 H2 77.7(7) . . ?
C33 Ti2 H2 135.9(7) . . ?
C38 Ti2 H2 135.3(7) . . ?
C37 Ti2 H2 105.2(7) . . ?
C34 Ti2 H2 104.9(7) . . ?
C32 Ti2 H4 82.3(7) . . ?
C31 Ti2 H4 80.1(7) . . ?
C35 Ti2 H4 113.0(7) . . ?
C40 Ti2 H4 126.7(7) . . ?
C39 Ti2 H4 129.6(7) . . ?
C36 Ti2 H4 92.0(7) . . ?
C33 Ti2 H4 114.6(7) . . ?
C38 Ti2 H4 96.2(7) . . ?
C37 Ti2 H4 74.8(7) . . ?
C34 Ti2 H4 137.4(7) . . ?
H2 Ti2 H4 83.6(10) . . ?

_refine_diff_density_max         0.529
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.068


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1530362'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT110_shelx               
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check
RESPONSE: Structure is already inversion symmetric
;
_vrf_PLAT112_shelx               
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.        A        100 %Fit
RESPONSE: Structure is already inversion symmetric
;
_vrf_PLAT113_shelx               
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        P-1 Check
RESPONSE: Structure is already assigned to P-1
;
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01367 Ang.
RESPONSE: C-C bonds are only present in THF molecules with some disorder
;
# Added during the CSD deposition process: Tuesday 31 January 2017 12:14 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H46 Al K O2 Si3'
_chemical_formula_sum            'C18 H46 Al K O2 Si3'
_chemical_formula_weight         444.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   13.5985(5)
_cell_length_b                   13.6009(5)
_cell_length_c                   16.6858(7)
_cell_angle_alpha                106.5486(16)
_cell_angle_beta                 107.0199(15)
_cell_angle_gamma                98.4556(15)
_cell_volume                     2737.84(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.36

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.367
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            15870
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.361
_diffrn_reflns_theta_max         25.385
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15870
_reflns_number_gt                8712
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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          'Refined as a 2-component twin., Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+2.5247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15870
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.012

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 0.2530(6) 0.4875(6) 0.7522(4) 0.016(2) Uani 1 1 d . . . . .
C2 C 0.4656(7) 0.4164(6) 0.7922(5) 0.030(2) Uani 1 1 d . . . . .
H2A H 0.4894 0.4495 0.7538 0.046 Uiso 1 1 calc R U . . .
H2B H 0.4942 0.3543 0.7921 0.046 Uiso 1 1 calc R U . . .
H2C H 0.4910 0.4674 0.8533 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2822(7) 0.2748(6) 0.6335(4) 0.025(2) Uani 1 1 d . . . . .
H3A H 0.2061 0.2401 0.6089 0.038 Uiso 1 1 calc R U . . .
H3B H 0.3230 0.2214 0.6370 0.038 Uiso 1 1 calc R U . . .
H3C H 0.2998 0.3112 0.5947 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2794(7) 0.2955(6) 0.8187(5) 0.028(2) Uani 1 1 d . . . . .
H4A H 0.3112 0.3394 0.8822 0.042 Uiso 1 1 calc R U . . .
H4B H 0.3061 0.2316 0.8084 0.042 Uiso 1 1 calc R U . . .
H4C H 0.2020 0.2753 0.8015 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3938(7) 0.5838(6) 0.9524(4) 0.026(2) Uani 1 1 d . . . . .
H5A H 0.4508 0.6215 0.9391 0.039 Uiso 1 1 calc R U . . .
H5B H 0.4048 0.5142 0.9522 0.039 Uiso 1 1 calc R U . . .
H5C H 0.3945 0.6250 1.0113 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1589(7) 0.5051(6) 0.9013(4) 0.026(2) Uani 1 1 d . . . . .
H6A H 0.1647 0.5514 0.9603 0.038 Uiso 1 1 calc R U . . .
H6B H 0.1687 0.4361 0.9041 0.038 Uiso 1 1 calc R U . . .
H6C H 0.0885 0.4957 0.8580 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2529(7) 0.7054(6) 0.8768(4) 0.027(2) Uani 1 1 d . . . . .
H7A H 0.3237 0.7541 0.9086 0.041 Uiso 1 1 calc R U . . .
H7B H 0.2061 0.7248 0.9102 0.041 Uiso 1 1 calc R U . . .
H7C H 0.2237 0.7097 0.8171 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0382(7) 0.5518(6) 0.6867(5) 0.030(3) Uani 1 1 d . . . . .
H8A H -0.0325 0.5273 0.6401 0.045 Uiso 1 1 calc R U . . .
H8B H 0.0775 0.6163 0.6836 0.045 Uiso 1 1 calc R U . . .
H8C H 0.0311 0.5671 0.7455 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1054(7) 0.4150(6) 0.5484(4) 0.025(2) Uani 1 1 d . . . . .
H9A H 0.1251 0.3483 0.5281 0.038 Uiso 1 1 calc R U . . .
H9B H 0.1544 0.4725 0.5447 0.038 Uiso 1 1 calc R U . . .
H9C H 0.0328 0.4085 0.5105 0.038 Uiso 1 1 calc R U . . .
C10 C 0.0306(7) 0.3278(6) 0.6739(5) 0.030(2) Uani 1 1 d . . . . .
H10A H 0.0577 0.2659 0.6537 0.045 Uiso 1 1 calc R U . . .
H10B H -0.0432 0.3149 0.6351 0.045 Uiso 1 1 calc R U . . .
H10C H 0.0338 0.3402 0.7355 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7475(6) 1.0133(6) 0.7520(4) 0.015(2) Uani 1 1 d . . . . .
C12 C 0.7481(7) 0.7932(5) 0.6232(4) 0.026(2) Uani 1 1 d . . . . .
H12A H 0.7649 0.7625 0.5697 0.039 Uiso 1 1 calc R U . . .
H12B H 0.6805 0.7503 0.6181 0.039 Uiso 1 1 calc R U . . .
H12C H 0.8046 0.7943 0.6760 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8402(7) 0.9921(6) 0.5949(4) 0.028(2) Uani 1 1 d . . . . .
H13A H 0.9105 0.9881 0.6298 0.041 Uiso 1 1 calc R U . . .
H13B H 0.8403 1.0663 0.6029 0.041 Uiso 1 1 calc R U . . .
H13C H 0.8236 0.9522 0.5316 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6060(6) 0.9163(6) 0.5437(4) 0.026(2) Uani 1 1 d . . . . .
H14A H 0.6027 0.9841 0.5349 0.039 Uiso 1 1 calc R U . . .
H14B H 0.5468 0.8927 0.5617 0.039 Uiso 1 1 calc R U . . .
H14C H 0.6011 0.8633 0.4878 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7193(7) 1.2039(7) 0.6849(5) 0.030(3) Uani 1 1 d . . . . .
H15A H 0.7961 1.2352 0.7094 0.045 Uiso 1 1 calc R U . . .
H15B H 0.6819 1.2604 0.6876 0.045 Uiso 1 1 calc R U . . .
H15C H 0.6987 1.1575 0.6226 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7174(7) 1.2231(6) 0.8657(4) 0.030(2) Uani 1 1 d . . . . .
H16A H 0.6939 1.1875 0.9027 0.045 Uiso 1 1 calc R U . . .
H16B H 0.6817 1.2801 0.8619 0.045 Uiso 1 1 calc R U . . .
H16C H 0.7945 1.2530 0.8925 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5342(6) 1.0831(6) 0.7097(5) 0.029(2) Uani 1 1 d . . . . .
H17A H 0.5089 1.0178 0.6574 0.044 Uiso 1 1 calc R U . . .
H17B H 0.5049 1.1390 0.6929 0.044 Uiso 1 1 calc R U . . .
H17C H 0.5109 1.0703 0.7569 0.044 Uiso 1 1 calc R U . . .
C18 C 0.9610(7) 0.9497(6) 0.8131(5) 0.025(2) Uani 1 1 d . . . . .
H18A H 0.9259 0.8875 0.8221 0.038 Uiso 1 1 calc R U . . .
H18B H 1.0341 0.9770 0.8558 0.038 Uiso 1 1 calc R U . . .
H18C H 0.9618 0.9295 0.7521 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8957(6) 1.0867(6) 0.9488(4) 0.025(2) Uani 1 1 d . . . . .
H19A H 0.8664 1.0222 0.9579 0.038 Uiso 1 1 calc R U . . .
H19B H 0.8551 1.1390 0.9625 0.038 Uiso 1 1 calc R U . . .
H19C H 0.9702 1.1159 0.9882 0.038 Uiso 1 1 calc R U . . .
C20 C 0.9715(7) 1.1773(6) 0.8278(4) 0.026(2) Uani 1 1 d . . . . .
H20A H 1.0434 1.1946 0.8716 0.040 Uiso 1 1 calc R U . . .
H20B H 0.9395 1.2370 0.8423 0.040 Uiso 1 1 calc R U . . .
H20C H 0.9751 1.1636 0.7679 0.040 Uiso 1 1 calc R U . . .
C21 C 0.8393(7) 0.6724(7) 0.9260(5) 0.036(2) Uani 1 1 d . . . . .
H21A H 0.8234 0.6819 0.9815 0.044 Uiso 1 1 calc R U . . .
H21B H 0.8580 0.7428 0.9205 0.044 Uiso 1 1 calc R U . . .
C22 C 0.9308(8) 0.6185(7) 0.9274(6) 0.041(3) Uani 1 1 d . . . . .
H22A H 0.9677 0.6181 0.9879 0.049 Uiso 1 1 calc R U . . .
H22B H 0.9829 0.6542 0.9073 0.049 Uiso 1 1 calc R U . . .
C23 C 0.8705(7) 0.4989(6) 0.8574(5) 0.030(2) Uani 1 1 d . . . . .
H23A H 0.8871 0.4861 0.8019 0.036 Uiso 1 1 calc R U . . .
H23B H 0.8909 0.4453 0.8842 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7544(7) 0.4960(6) 0.8391(5) 0.029(2) Uani 1 1 d . . . . .
H24A H 0.7104 0.4465 0.7782 0.034 Uiso 1 1 calc R U . . .
H24B H 0.7300 0.4731 0.8828 0.034 Uiso 1 1 calc R U . . .
C25 C 0.7210(7) 0.5022(7) 0.5876(6) 0.033(3) Uani 1 1 d . . . . .
H25A H 0.7817 0.5490 0.6415 0.040 Uiso 1 1 calc R U . . .
H25B H 0.7124 0.5344 0.5405 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7380(7) 0.3955(6) 0.5562(5) 0.030(2) Uani 1 1 d . . . . .
H26A H 0.7738 0.3740 0.6070 0.036 Uiso 1 1 calc R U . . .
H26B H 0.7804 0.3916 0.5168 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6237(7) 0.3268(7) 0.5045(5) 0.029(2) Uani 1 1 d . . . . .
H27A H 0.6013 0.3206 0.4408 0.035 Uiso 1 1 calc R U . . .
H27B H 0.6170 0.2550 0.5084 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5593(8) 0.3860(7) 0.5506(5) 0.045(3) Uani 1 1 d . . . . .
H28A H 0.4969 0.3935 0.5061 0.055 Uiso 1 1 calc R U . . .
H28B H 0.5338 0.3475 0.5857 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4396(7) 1.1131(7) 0.9515(6) 0.054(3) Uani 1 1 d . . . . .
H29A H 0.4665 1.1539 0.9184 0.065 Uiso 1 1 calc R U . . .
H29B H 0.5011 1.1048 0.9962 0.065 Uiso 1 1 calc R U . . .
C30 C 0.3736(7) 1.1706(7) 0.9975(5) 0.033(3) Uani 1 1 d . . . . .
H30A H 0.3958 1.1757 1.0609 0.039 Uiso 1 1 calc R U . . .
H30B H 0.3807 1.2430 0.9948 0.039 Uiso 1 1 calc R U . . .
C31 C 0.2626(7) 1.1055(6) 0.9474(5) 0.026(2) Uani 1 1 d . . . . .
H31A H 0.2269 1.1288 0.8978 0.031 Uiso 1 1 calc R U . . .
H31B H 0.2207 1.1088 0.9873 0.031 Uiso 1 1 calc R U . . .
C32 C 0.2778(7) 0.9948(7) 0.9124(5) 0.031(2) Uani 1 1 d . . . . .
H32A H 0.2867 0.9611 0.9585 0.037 Uiso 1 1 calc R U . . .
H32B H 0.2161 0.9496 0.8586 0.037 Uiso 1 1 calc R U . . .
C33 C 0.2443(7) 0.9995(7) 0.6528(6) 0.036(2) Uani 1 1 d . . . . .
H33A H 0.2683 1.0194 0.6077 0.043 Uiso 1 1 calc R U . . .
H33B H 0.2881 1.0515 0.7128 0.043 Uiso 1 1 calc R U . . .
C34 C 0.1274(7) 0.9961(7) 0.6337(5) 0.032(2) Uani 1 1 d . . . . .
H34A H 0.1125 1.0183 0.6899 0.038 Uiso 1 1 calc R U . . .
H34B H 0.1051 1.0428 0.5996 0.038 Uiso 1 1 calc R U . . .
C35 C 0.0747(7) 0.8878(7) 0.5821(6) 0.040(3) Uani 1 1 d . . . . .
H35A H 0.0319 0.8803 0.5205 0.048 Uiso 1 1 calc R U . . .
H35B H 0.0270 0.8589 0.6094 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1600(8) 0.8311(8) 0.5817(6) 0.057(3) Uani 1 1 d . . . . .
H36A H 0.1408 0.7638 0.5919 0.069 Uiso 1 1 calc R U . . .
H36B H 0.1696 0.8145 0.5232 0.069 Uiso 1 1 calc R U . . .
Al1 Al 0.3357(2) 0.5852(2) 0.70851(15) 0.0177(6) Uani 1 1 d . . . . .
Al2 Al 0.6643(2) 0.9148(2) 0.79124(15) 0.0188(7) Uani 1 1 d . . . . .
Si1 Si 0.3165(2) 0.37411(19) 0.74885(14) 0.0194(6) Uani 1 1 d . . . . .
Si2 Si 0.2632(2) 0.56652(19) 0.86592(13) 0.0180(6) Uani 1 1 d . . . . .
Si3 Si 0.1126(2) 0.44525(19) 0.66892(14) 0.0196(6) Uani 1 1 d . . . . .
Si4 Si 0.7369(2) 0.93336(19) 0.63458(14) 0.0191(6) Uani 1 1 d . . . . .
Si5 Si 0.6835(2) 1.12550(19) 0.75135(14) 0.0201(6) Uani 1 1 d . . . . .
Si6 Si 0.8870(2) 1.05430(19) 0.83080(14) 0.0185(6) Uani 1 1 d . . . . .
K1 K 0.60019(16) 0.64166(14) 0.73063(10) 0.0236(5) Uani 1 1 d . . . . .
K2 K 0.39949(15) 0.85768(14) 0.76921(10) 0.0241(5) Uani 1 1 d . . . . .
O1 O 0.7471(5) 0.6018(5) 0.8476(3) 0.0394(18) Uani 1 1 d . . . . .
O2 O 0.6265(5) 0.4871(5) 0.6076(3) 0.0351(18) Uani 1 1 d . . . . .
O3 O 0.3731(5) 1.0110(5) 0.8909(4) 0.0402(19) Uani 1 1 d . . . . .
O4 O 0.2523(5) 0.8954(4) 0.6485(3) 0.0342(17) Uani 1 1 d . . . . .
H1 H 0.387(5) 0.537(4) 0.635(3) 0.033(19) Uiso 1 1 d . . . . .
H2 H 0.436(4) 0.682(4) 0.797(3) 0.016(16) Uiso 1 1 d . . . . .
H3 H 0.265(6) 0.654(5) 0.669(4) 0.04(2) Uiso 1 1 d . . . . .
H4 H 0.570(5) 0.840(4) 0.714(3) 0.023(17) Uiso 1 1 d . . . . .
H5 H 0.625(4) 0.985(4) 0.858(3) 0.023(16) Uiso 1 1 d . . . . .
H6 H 0.727(5) 0.839(4) 0.829(3) 0.012(17) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si2 1.849(7) . ?
C1 Si1 1.871(8) . ?
C1 Si3 1.891(8) . ?
C1 Al1 2.037(9) . ?
C2 Si1 1.877(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.885(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si1 1.911(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.864(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si2 1.865(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.875(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si3 1.891(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si3 1.903(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si3 1.846(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si6 1.858(8) . ?
C11 Si5 1.866(8) . ?
C11 Si4 1.901(6) . ?
C11 Al2 1.998(8) . ?
C12 Si4 1.895(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si4 1.888(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si4 1.902(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si5 1.855(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si5 1.864(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si5 1.881(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si6 1.865(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si6 1.854(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si6 1.907(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O1 1.475(8) . ?
C21 C22 1.532(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.627(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.511(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O1 1.426(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O2 1.420(10) . ?
C25 C26 1.474(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.536(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.502(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O2 1.417(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O3 1.437(9) . ?
C29 C30 1.507(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.486(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.520(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O3 1.446(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O4 1.419(9) . ?
C33 C34 1.518(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.426(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.485(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O4 1.373(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Al1 K1 3.451(3) . ?
Al1 K2 3.452(3) . ?
Al1 H1 1.61(5) . ?
Al1 H2 1.72(5) . ?
Al1 H3 1.57(7) . ?
Al2 K2 3.456(3) . ?
Al2 K1 3.461(3) . ?
Al2 H4 1.50(5) . ?
Al2 H5 1.53(5) . ?
Al2 H6 1.58(6) . ?
K1 O1 2.595(6) . ?
K1 O2 2.637(5) . ?
K1 K2 4.3365(10) . ?
K1 H1 2.78(6) . ?
K1 H2 2.81(6) . ?
K1 H4 2.87(6) . ?
K1 H6 2.71(6) . ?
K2 O3 2.614(6) . ?
K2 O4 2.619(6) . ?
K2 H2 2.65(5) . ?
K2 H3 2.81(7) . ?
K2 H4 2.76(6) . ?
K2 H5 2.99(5) . ?

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
Si2 C1 Si1 113.4(4) . . ?
Si2 C1 Si3 112.7(4) . . ?
Si1 C1 Si3 112.3(4) . . ?
Si2 C1 Al1 106.9(4) . . ?
Si1 C1 Al1 106.0(4) . . ?
Si3 C1 Al1 104.7(3) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si6 C11 Si5 113.8(4) . . ?
Si6 C11 Si4 111.2(4) . . ?
Si5 C11 Si4 111.0(4) . . ?
Si6 C11 Al2 107.2(4) . . ?
Si5 C11 Al2 107.3(4) . . ?
Si4 C11 Al2 105.9(4) . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si5 C16 H16A 109.5 . . ?
Si5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si5 C17 H17A 109.5 . . ?
Si5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si6 C20 H20A 109.5 . . ?
Si6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 106.1(6) . . ?
O1 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
O1 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 C23 102.8(7) . . ?
C21 C22 H22A 111.2 . . ?
C23 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
C23 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
C24 C23 C22 103.2(6) . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
O1 C24 C23 105.4(7) . . ?
O1 C24 H24A 110.7 . . ?
C23 C24 H24A 110.6 . . ?
O1 C24 H24B 110.7 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.8 . . ?
O2 C25 C26 105.3(7) . . ?
O2 C25 H25A 110.7 . . ?
C26 C25 H25A 110.7 . . ?
O2 C25 H25B 110.7 . . ?
C26 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C25 C26 C27 102.0(7) . . ?
C25 C26 H26A 111.4 . . ?
C27 C26 H26A 111.4 . . ?
C25 C26 H26B 111.4 . . ?
C27 C26 H26B 111.4 . . ?
H26A C26 H26B 109.2 . . ?
C28 C27 C26 103.5(6) . . ?
C28 C27 H27A 111.1 . . ?
C26 C27 H27A 111.1 . . ?
C28 C27 H27B 111.0 . . ?
C26 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
O2 C28 C27 107.1(8) . . ?
O2 C28 H28A 110.3 . . ?
C27 C28 H28A 110.3 . . ?
O2 C28 H28B 110.3 . . ?
C27 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
O3 C29 C30 107.9(8) . . ?
O3 C29 H29A 110.1 . . ?
C30 C29 H29A 110.1 . . ?
O3 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.4 . . ?
C31 C30 C29 104.9(6) . . ?
C31 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
C31 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.8 . . ?
C30 C31 C32 102.5(8) . . ?
C30 C31 H31A 111.2 . . ?
C32 C31 H31A 111.3 . . ?
C30 C31 H31B 111.3 . . ?
C32 C31 H31B 111.3 . . ?
H31A C31 H31B 109.2 . . ?
O3 C32 C31 104.6(7) . . ?
O3 C32 H32A 110.9 . . ?
C31 C32 H32A 110.8 . . ?
O3 C32 H32B 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
O4 C33 C34 105.3(7) . . ?
O4 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
O4 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C35 C34 C33 103.9(7) . . ?
C35 C34 H34A 111.0 . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34B 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C34 C35 C36 105.8(8) . . ?
C34 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
O4 C36 C35 108.3(7) . . ?
O4 C36 H36A 110.0 . . ?
C35 C36 H36A 110.0 . . ?
O4 C36 H36B 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C1 Al1 K1 131.2(2) . . ?
C1 Al1 K2 131.0(2) . . ?
K1 Al1 K2 77.84(7) . . ?
C1 Al1 H1 120(2) . . ?
K1 Al1 H1 52(2) . . ?
K2 Al1 H1 109(2) . . ?
C1 Al1 H2 110.9(18) . . ?
K1 Al1 H2 54.1(18) . . ?
K2 Al1 H2 48.8(18) . . ?
H1 Al1 H2 106(3) . . ?
C1 Al1 H3 111(3) . . ?
K1 Al1 H3 118(3) . . ?
K2 Al1 H3 53(2) . . ?
H1 Al1 H3 106(3) . . ?
H2 Al1 H3 101(3) . . ?
C11 Al2 K2 131.9(3) . . ?
C11 Al2 K1 132.3(2) . . ?
K2 Al2 K1 77.64(7) . . ?
C11 Al2 H4 110(2) . . ?
K2 Al2 H4 50(2) . . ?
K1 Al2 H4 55(2) . . ?
C11 Al2 H5 106(2) . . ?
K2 Al2 H5 59(2) . . ?
K1 Al2 H5 122(2) . . ?
H4 Al2 H5 109(3) . . ?
C11 Al2 H6 114(2) . . ?
K2 Al2 H6 113(2) . . ?
K1 Al2 H6 49(2) . . ?
H4 Al2 H6 104(3) . . ?
H5 Al2 H6 113(3) . . ?
C1 Si1 C2 113.2(4) . . ?
C1 Si1 C3 114.6(3) . . ?
C2 Si1 C3 103.7(4) . . ?
C1 Si1 C4 112.4(4) . . ?
C2 Si1 C4 106.0(4) . . ?
C3 Si1 C4 106.1(3) . . ?
C1 Si2 C5 112.8(4) . . ?
C1 Si2 C6 112.2(4) . . ?
C5 Si2 C6 106.7(4) . . ?
C1 Si2 C7 112.6(3) . . ?
C5 Si2 C7 104.1(4) . . ?
C6 Si2 C7 107.8(4) . . ?
C10 Si3 C8 105.7(4) . . ?
C10 Si3 C1 113.0(4) . . ?
C8 Si3 C1 112.8(3) . . ?
C10 Si3 C9 107.4(3) . . ?
C8 Si3 C9 103.8(4) . . ?
C1 Si3 C9 113.5(4) . . ?
C13 Si4 C12 106.5(4) . . ?
C13 Si4 C11 114.4(4) . . ?
C12 Si4 C11 112.2(3) . . ?
C13 Si4 C14 103.6(4) . . ?
C12 Si4 C14 104.5(3) . . ?
C11 Si4 C14 114.6(3) . . ?
C15 Si5 C16 105.5(4) . . ?
C15 Si5 C11 114.7(4) . . ?
C16 Si5 C11 112.5(3) . . ?
C15 Si5 C17 106.7(4) . . ?
C16 Si5 C17 103.0(4) . . ?
C11 Si5 C17 113.4(4) . . ?
C19 Si6 C11 112.3(4) . . ?
C19 Si6 C18 104.5(4) . . ?
C11 Si6 C18 113.8(3) . . ?
C19 Si6 C20 105.1(3) . . ?
C11 Si6 C20 114.2(4) . . ?
C18 Si6 C20 106.1(4) . . ?
O1 K1 O2 87.12(19) . . ?
O1 K1 Al1 123.26(17) . . ?
O2 K1 Al1 107.78(15) . . ?
O1 K1 Al2 104.96(15) . . ?
O2 K1 Al2 133.70(16) . . ?
Al1 K1 Al2 102.22(8) . . ?
O1 K1 K2 129.92(13) . . ?
O2 K1 K2 142.54(14) . . ?
Al1 K1 K2 51.09(5) . . ?
Al2 K1 K2 51.13(5) . . ?
O1 K1 H1 131.6(12) . . ?
O2 K1 H1 81.8(11) . . ?
Al1 K1 H1 27.4(11) . . ?
Al2 K1 H1 116.6(12) . . ?
K2 K1 H1 69.5(11) . . ?
O1 K1 H2 109.5(10) . . ?
O2 K1 H2 136.6(11) . . ?
Al1 K1 H2 29.7(10) . . ?
Al2 K1 H2 81.8(11) . . ?
K2 K1 H2 36.3(11) . . ?
H1 K1 H2 56.9(15) . . ?
O1 K1 H4 130.2(11) . . ?
O2 K1 H4 124.8(11) . . ?
Al1 K1 H4 85.6(12) . . ?
Al2 K1 H4 25.2(11) . . ?
K2 K1 H4 38.6(12) . . ?
H1 K1 H4 93.5(17) . . ?
H2 K1 H4 74.8(14) . . ?
O1 K1 H6 78.9(13) . . ?
O2 K1 H6 129.9(12) . . ?
Al1 K1 H6 120.2(13) . . ?
Al2 K1 H6 26.2(12) . . ?
K2 K1 H6 71.7(13) . . ?
H1 K1 H6 140.9(17) . . ?
H2 K1 H6 93.2(16) . . ?
H4 K1 H6 51.3(16) . . ?
O3 K2 O4 88.17(19) . . ?
O3 K2 Al1 133.82(17) . . ?
O4 K2 Al1 104.32(14) . . ?
O3 K2 Al2 107.78(16) . . ?
O4 K2 Al2 122.48(16) . . ?
Al1 K2 Al2 102.30(8) . . ?
O3 K2 K1 142.67(14) . . ?
O4 K2 K1 128.73(12) . . ?
Al1 K2 K1 51.08(5) . . ?
Al2 K2 K1 51.22(5) . . ?
O3 K2 H2 121.9(11) . . ?
O4 K2 H2 133.4(11) . . ?
Al1 K2 H2 29.1(11) . . ?
Al2 K2 H2 84.1(12) . . ?
K1 K2 H2 38.8(12) . . ?
O3 K2 H3 128.8(15) . . ?
O4 K2 H3 78.2(15) . . ?
Al1 K2 H3 26.6(15) . . ?
Al2 K2 H3 121.3(15) . . ?
K1 K2 H3 72.5(15) . . ?
H2 K2 H3 55.4(18) . . ?
O3 K2 H4 130.9(12) . . ?
O4 K2 H4 108.7(11) . . ?
Al1 K2 H4 87.4(12) . . ?
Al2 K2 H4 24.7(11) . . ?
K1 K2 H4 40.6(12) . . ?
H2 K2 H4 79.3(16) . . ?
H3 K2 H4 100.1(18) . . ?
O3 K2 H5 81.7(10) . . ?
O4 K2 H5 125.3(10) . . ?
Al1 K2 H5 121.1(10) . . ?
Al2 K2 H5 26.1(9) . . ?
K1 K2 H5 72.3(10) . . ?
H2 K2 H5 95.8(16) . . ?
H3 K2 H5 144.9(18) . . ?
H4 K2 H5 50.5(14) . . ?
C24 O1 C21 106.7(6) . . ?
C24 O1 K1 121.5(5) . . ?
C21 O1 K1 131.6(5) . . ?
C28 O2 C25 109.1(6) . . ?
C28 O2 K1 131.7(5) . . ?
C25 O2 K1 119.2(5) . . ?
C29 O3 C32 107.1(6) . . ?
C29 O3 K2 133.5(5) . . ?
C32 O3 K2 119.2(5) . . ?
C36 O4 C33 104.2(7) . . ?
C36 O4 K2 132.2(5) . . ?
C33 O4 K2 122.6(5) . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.059


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, toleuen'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1530363'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_shelx               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.98 Report
RESPONSE: Due to minor disorder of C(TMS)3 group
;
# Added during the CSD deposition process: Tuesday 31 January 2017 12:14 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            acb_1_088
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H58 Al Si3 Ti'
_chemical_formula_sum            'C30 H58 Al Si3 Ti'
_chemical_formula_weight         577.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   17.5367(5)
_cell_length_b                   11.3812(3)
_cell_length_c                   18.6758(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.3660(10)
_cell_angle_gamma                90
_cell_volume                     3368.11(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      25.36

_exptl_crystal_description       plates
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             1260
_exptl_transmission_factor_min   0.6797
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.404
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            44586
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.285
_diffrn_reflns_theta_max         25.369
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6166
_reflns_number_gt                5397
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+3.4533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6166
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_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 0.38553(14) 0.4394(2) 0.64601(13) 0.0149(5) Uani 1 1 d . . . . .
C2 C 0.45389(13) 0.4946(2) 0.63698(12) 0.0145(5) Uani 1 1 d . . . . .
C3 C 0.47825(14) 0.5953(2) 0.68592(13) 0.0155(5) Uani 1 1 d . . . . .
C4 C 0.42428(14) 0.6041(2) 0.72495(13) 0.0153(5) Uani 1 1 d . . . . .
C5 C 0.36622(14) 0.5096(2) 0.69918(13) 0.0159(5) Uani 1 1 d . . . . .
C6 C 0.28674(14) 0.7645(2) 0.47676(13) 0.0163(5) Uani 1 1 d . . . . .
C7 C 0.36612(14) 0.8012(2) 0.53587(14) 0.0174(5) Uani 1 1 d . . . . .
C8 C 0.35584(14) 0.8271(2) 0.60563(14) 0.0175(5) Uani 1 1 d . . . . .
C9 C 0.27140(14) 0.7984(2) 0.59130(13) 0.0157(5) Uani 1 1 d . . . . .
C10 C 0.22860(14) 0.76285(19) 0.51088(13) 0.0152(5) Uani 1 1 d . . . . .
C11 C 0.33702(14) 0.3338(2) 0.60199(13) 0.0166(5) Uani 1 1 d . . . . .
H11A H 0.3091 0.2927 0.6311 0.020 Uiso 1 1 calc R U . . .
H11B H 0.3730 0.2778 0.5897 0.020 Uiso 1 1 calc R U . . .
C12 C 0.49999(15) 0.4478(2) 0.59112(14) 0.0193(5) Uani 1 1 d . . . . .
H12A H 0.5175 0.5134 0.5675 0.029 Uiso 1 1 calc R U . . .
H12B H 0.4626 0.3955 0.5491 0.029 Uiso 1 1 calc R U . . .
H12C H 0.5499 0.4040 0.6269 0.029 Uiso 1 1 calc R U . . .
C13 C 0.55662(14) 0.6649(2) 0.70297(14) 0.0199(5) Uani 1 1 d . . . . .
H13A H 0.6062 0.6181 0.7360 0.030 Uiso 1 1 calc R U . . .
H13B H 0.5557 0.7372 0.7311 0.030 Uiso 1 1 calc R U . . .
H13C H 0.5592 0.6849 0.6530 0.030 Uiso 1 1 calc R U . . .
C14 C 0.43657(15) 0.6818(2) 0.79384(13) 0.0206(5) Uani 1 1 d . . . . .
H14A H 0.3826 0.7177 0.7854 0.031 Uiso 1 1 calc R U . . .
H14B H 0.4774 0.7436 0.7987 0.031 Uiso 1 1 calc R U . . .
H14C H 0.4578 0.6349 0.8425 0.031 Uiso 1 1 calc R U . . .
C15 C 0.30219(15) 0.4827(2) 0.73070(14) 0.0221(5) Uani 1 1 d . . . . .
H15A H 0.3305 0.4464 0.7832 0.033 Uiso 1 1 calc R U . . .
H15B H 0.2597 0.4285 0.6946 0.033 Uiso 1 1 calc R U . . .
H15C H 0.2747 0.5557 0.7349 0.033 Uiso 1 1 calc R U . . .
C16 C 0.44204(16) 0.8300(2) 0.52115(17) 0.0278(6) Uani 1 1 d . . . . .
H16A H 0.4540 0.7642 0.4937 0.042 Uiso 1 1 calc R U . . .
H16B H 0.4909 0.8438 0.5719 0.042 Uiso 1 1 calc R U . . .
H16C H 0.4306 0.9008 0.4883 0.042 Uiso 1 1 calc R U . . .
C17 C 0.41511(16) 0.9017(2) 0.67298(15) 0.0265(6) Uani 1 1 d . . . . .
H17A H 0.4735 0.8781 0.6866 0.040 Uiso 1 1 calc R U . . .
H17B H 0.4030 0.8911 0.7192 0.040 Uiso 1 1 calc R U . . .
H17C H 0.4075 0.9845 0.6570 0.040 Uiso 1 1 calc R U . . .
C18 C 0.22983(16) 0.8209(2) 0.64564(15) 0.0250(6) Uani 1 1 d . . . . .
H18A H 0.1950 0.8919 0.6284 0.037 Uiso 1 1 calc R U . . .
H18B H 0.2732 0.8318 0.6999 0.037 Uiso 1 1 calc R U . . .
H18C H 0.1942 0.7537 0.6440 0.037 Uiso 1 1 calc R U . . .
C19 C 0.13458(14) 0.7475(2) 0.46966(14) 0.0215(5) Uani 1 1 d . . . . .
H19A H 0.1178 0.6817 0.4936 0.032 Uiso 1 1 calc R U . . .
H19B H 0.1177 0.7312 0.4134 0.032 Uiso 1 1 calc R U . . .
H19C H 0.1069 0.8195 0.4751 0.032 Uiso 1 1 calc R U . . .
C20 C 0.27019(17) 0.7483(2) 0.39126(14) 0.0247(6) Uani 1 1 d . . . . .
H20A H 0.2915 0.6715 0.3846 0.037 Uiso 1 1 calc R U . . .
H20B H 0.2989 0.8104 0.3759 0.037 Uiso 1 1 calc R U . . .
H20C H 0.2093 0.7526 0.3578 0.037 Uiso 1 1 calc R U . . .
C21 C 0.16863(14) 0.3167(2) 0.41957(13) 0.0150(5) Uani 1 1 d . . . . .
C22 C 0.11180(18) 0.5397(2) 0.31577(16) 0.0320(6) Uani 1 1 d . . . . .
H22A H 0.1516 0.5768 0.3649 0.048 Uiso 1 1 calc R U . . .
H22B H 0.0542 0.5486 0.3110 0.048 Uiso 1 1 calc R U . . .
H22C H 0.1160 0.5773 0.2704 0.048 Uiso 1 1 calc R U . . .
C23 C 0.22501(18) 0.3733(3) 0.28537(17) 0.0338(7) Uani 1 1 d . . . . .
H23A H 0.2072 0.4121 0.2339 0.051 Uiso 1 1 calc R U . . .
H23B H 0.2385 0.2909 0.2808 0.051 Uiso 1 1 calc R U . . .
H23C H 0.2751 0.4129 0.3246 0.051 Uiso 1 1 calc R U . . .
C24 C 0.04219(17) 0.3131(3) 0.23578(15) 0.0298(6) Uani 1 1 d . . . . .
H24A H -0.0056 0.3155 0.2499 0.045 Uiso 1 1 calc R U . . .
H24B H 0.0546 0.2313 0.2283 0.045 Uiso 1 1 calc R U . . .
H24C H 0.0279 0.3570 0.1865 0.045 Uiso 1 1 calc R U . . .
C25 C 0.10974(16) 0.2963(2) 0.55520(14) 0.0250(6) Uani 1 1 d . . . . .
H25A H 0.1518 0.2342 0.5787 0.038 Uiso 1 1 calc R U . . .
H25B H 0.0606 0.2801 0.5657 0.038 Uiso 1 1 calc R U . . .
H25C H 0.1343 0.3722 0.5786 0.038 Uiso 1 1 calc R U . . .
C26 C 0.01111(16) 0.1646(3) 0.40287(17) 0.0300(6) Uani 1 1 d . . . . .
H26A H -0.0100 0.1644 0.3451 0.045 Uiso 1 1 calc R U . . .
H26B H -0.0366 0.1634 0.4170 0.045 Uiso 1 1 calc R U . . .
H26C H 0.0463 0.0950 0.4249 0.045 Uiso 1 1 calc R U . . .
C27 C -0.00129(16) 0.4271(3) 0.40706(16) 0.0297(6) Uani 1 1 d . . . . .
H27A H 0.0285 0.5013 0.4273 0.045 Uiso 1 1 calc R U . . .
H27B H -0.0455 0.4173 0.4254 0.045 Uiso 1 1 calc R U . . .
H27C H -0.0268 0.4280 0.3490 0.045 Uiso 1 1 calc R U . . .
C28 C 0.23134(17) 0.0790(2) 0.51419(16) 0.0294(6) Uani 1 1 d . . . . .
H28A H 0.1749 0.0647 0.5112 0.044 Uiso 1 1 calc R U . . .
H28B H 0.2656 0.1211 0.5633 0.044 Uiso 1 1 calc R U . . .
H28C H 0.2582 0.0037 0.5136 0.044 Uiso 1 1 calc R U . . .
C29 C 0.33333(15) 0.1848(2) 0.43631(16) 0.0264(6) Uani 1 1 d . . . . .
H29A H 0.3517 0.2667 0.4482 0.040 Uiso 1 1 calc R U . . .
H29B H 0.3348 0.1614 0.3864 0.040 Uiso 1 1 calc R U . . .
H29C H 0.3712 0.1341 0.4792 0.040 Uiso 1 1 calc R U . . .
C30 C 0.16619(17) 0.0727(2) 0.33766(16) 0.0277(6) Uani 1 1 d . . . . .
H30A H 0.1932 -0.0048 0.3475 0.042 Uiso 1 1 calc R U . . .
H30B H 0.1694 0.1083 0.2912 0.042 Uiso 1 1 calc R U . . .
H30C H 0.1069 0.0641 0.3278 0.042 Uiso 1 1 calc R U . . .
Al1 Al 0.25479(4) 0.41387(6) 0.50594(4) 0.01400(17) Uani 1 1 d . . . . .
Si1 Si 0.22232(4) 0.16977(6) 0.42697(4) 0.02004(17) Uani 1 1 d . . . . .
Si2 Si 0.07586(4) 0.30111(6) 0.44451(4) 0.02061(17) Uani 1 1 d . . . . .
Si3 Si 0.13732(4) 0.38111(6) 0.31755(4) 0.02040(17) Uani 1 1 d . . . . .
Ti1 Ti 0.33609(2) 0.62092(3) 0.58351(2) 0.01213(13) Uani 1 1 d . . . . .
H1 H 0.2354(18) 0.527(3) 0.5509(16) 0.033(8) Uiso 1 1 d . . . . .
H2 H 0.3175(17) 0.515(3) 0.4908(16) 0.031(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.424(3) . ?
C1 C2 1.426(3) . ?
C1 C11 1.498(3) . ?
C1 Ti1 2.349(2) . ?
C2 C3 1.413(3) . ?
C2 C12 1.505(3) . ?
C2 Ti1 2.359(2) . ?
C3 C4 1.424(3) . ?
C3 C13 1.497(3) . ?
C3 Ti1 2.423(2) . ?
C4 C5 1.416(3) . ?
C4 C14 1.499(3) . ?
C4 Ti1 2.430(2) . ?
C5 C15 1.506(3) . ?
C5 Ti1 2.361(2) . ?
C6 C10 1.415(3) . ?
C6 C7 1.419(3) . ?
C6 C20 1.507(3) . ?
C6 Ti1 2.432(2) . ?
C7 C8 1.421(3) . ?
C7 C16 1.506(3) . ?
C7 Ti1 2.383(2) . ?
C8 C9 1.425(3) . ?
C8 C17 1.504(3) . ?
C8 Ti1 2.382(2) . ?
C9 C10 1.420(3) . ?
C9 C18 1.504(3) . ?
C9 Ti1 2.351(2) . ?
C10 C19 1.501(3) . ?
C10 Ti1 2.411(2) . ?
C11 Al1 1.978(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
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 Si2 1.883(2) . ?
C21 Si3 1.890(2) . ?
C21 Si1 1.895(2) . ?
C21 Al1 2.005(2) . ?
C22 Si3 1.856(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si3 1.878(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si3 1.879(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si2 1.891(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si2 1.884(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si2 1.888(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si1 1.878(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si1 1.886(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si1 1.888(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Al1 Ti1 2.8134(8) . ?
Al1 H1 1.65(3) . ?
Al1 H2 1.70(3) . ?
Ti1 H1 1.92(3) . ?
Ti1 H2 2.02(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
C5 C1 C2 107.3(2) . . ?
C5 C1 C11 125.8(2) . . ?
C2 C1 C11 126.7(2) . . ?
C5 C1 Ti1 72.84(13) . . ?
C2 C1 Ti1 72.74(13) . . ?
C11 C1 Ti1 115.53(14) . . ?
C3 C2 C1 108.52(19) . . ?
C3 C2 C12 124.6(2) . . ?
C1 C2 C12 126.5(2) . . ?
C3 C2 Ti1 75.34(13) . . ?
C1 C2 Ti1 71.99(12) . . ?
C12 C2 Ti1 124.16(15) . . ?
C2 C3 C4 107.8(2) . . ?
C2 C3 C13 124.2(2) . . ?
C4 C3 C13 127.2(2) . . ?
C2 C3 Ti1 70.33(12) . . ?
C4 C3 Ti1 73.19(13) . . ?
C13 C3 Ti1 130.11(15) . . ?
C5 C4 C3 108.1(2) . . ?
C5 C4 C14 123.9(2) . . ?
C3 C4 C14 126.8(2) . . ?
C5 C4 Ti1 70.14(12) . . ?
C3 C4 Ti1 72.68(12) . . ?
C14 C4 Ti1 132.64(16) . . ?
C4 C5 C1 108.20(19) . . ?
C4 C5 C15 124.7(2) . . ?
C1 C5 C15 126.7(2) . . ?
C4 C5 Ti1 75.52(13) . . ?
C1 C5 Ti1 71.95(12) . . ?
C15 C5 Ti1 123.70(15) . . ?
C10 C6 C7 108.0(2) . . ?
C10 C6 C20 128.8(2) . . ?
C7 C6 C20 122.7(2) . . ?
C10 C6 Ti1 72.20(12) . . ?
C7 C6 Ti1 70.99(13) . . ?
C20 C6 Ti1 128.77(16) . . ?
C6 C7 C8 107.9(2) . . ?
C6 C7 C16 124.8(2) . . ?
C8 C7 C16 126.3(2) . . ?
C6 C7 Ti1 74.74(13) . . ?
C8 C7 Ti1 72.62(13) . . ?
C16 C7 Ti1 127.55(16) . . ?
C7 C8 C9 108.0(2) . . ?
C7 C8 C17 124.8(2) . . ?
C9 C8 C17 125.2(2) . . ?
C7 C8 Ti1 72.69(13) . . ?
C9 C8 Ti1 71.28(13) . . ?
C17 C8 Ti1 134.27(17) . . ?
C10 C9 C8 107.4(2) . . ?
C10 C9 C18 125.0(2) . . ?
C8 C9 C18 126.8(2) . . ?
C10 C9 Ti1 74.96(13) . . ?
C8 C9 Ti1 73.68(13) . . ?
C18 C9 Ti1 125.07(16) . . ?
C6 C10 C9 108.43(19) . . ?
C6 C10 C19 128.0(2) . . ?
C9 C10 C19 122.8(2) . . ?
C6 C10 Ti1 73.83(12) . . ?
C9 C10 Ti1 70.36(12) . . ?
C19 C10 Ti1 129.24(16) . . ?
C1 C11 Al1 98.62(14) . . ?
C1 C11 H11A 112.0 . . ?
Al1 C11 H11A 112.0 . . ?
C1 C11 H11B 112.0 . . ?
Al1 C11 H11B 112.0 . . ?
H11A C11 H11B 109.7 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 C20 H20A 109.5 . . ?
C6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 Si3 112.16(11) . . ?
Si2 C21 Si1 110.74(12) . . ?
Si3 C21 Si1 109.67(11) . . ?
Si2 C21 Al1 106.62(11) . . ?
Si3 C21 Al1 112.97(12) . . ?
Si1 C21 Al1 104.39(10) . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 Al1 C21 118.73(10) . . ?
C11 Al1 Ti1 84.68(7) . . ?
C21 Al1 Ti1 156.55(7) . . ?
C11 Al1 H1 97.4(10) . . ?
C21 Al1 H1 126.3(10) . . ?
Ti1 Al1 H1 41.7(10) . . ?
C11 Al1 H2 101.0(9) . . ?
C21 Al1 H2 124.0(9) . . ?
Ti1 Al1 H2 45.2(9) . . ?
H1 Al1 H2 81.0(14) . . ?
C28 Si1 C29 105.65(12) . . ?
C28 Si1 C30 105.22(13) . . ?
C29 Si1 C30 105.17(12) . . ?
C28 Si1 C21 113.80(11) . . ?
C29 Si1 C21 112.80(11) . . ?
C30 Si1 C21 113.41(11) . . ?
C21 Si2 C26 114.03(11) . . ?
C21 Si2 C27 113.27(12) . . ?
C26 Si2 C27 105.29(13) . . ?
C21 Si2 C25 111.90(10) . . ?
C26 Si2 C25 106.19(13) . . ?
C27 Si2 C25 105.46(12) . . ?
C22 Si3 C23 105.33(14) . . ?
C22 Si3 C24 105.23(13) . . ?
C23 Si3 C24 106.50(13) . . ?
C22 Si3 C21 111.04(12) . . ?
C23 Si3 C21 112.34(11) . . ?
C24 Si3 C21 115.64(12) . . ?
C1 Ti1 C9 144.10(8) . . ?
C1 Ti1 C2 35.27(8) . . ?
C9 Ti1 C2 148.82(8) . . ?
C1 Ti1 C5 35.21(8) . . ?
C9 Ti1 C5 109.21(8) . . ?
C2 Ti1 C5 58.23(8) . . ?
C1 Ti1 C8 141.74(8) . . ?
C9 Ti1 C8 35.05(8) . . ?
C2 Ti1 C8 119.41(8) . . ?
C5 Ti1 C8 114.26(8) . . ?
C1 Ti1 C7 148.14(8) . . ?
C9 Ti1 C7 58.22(8) . . ?
C2 Ti1 C7 112.91(8) . . ?
C5 Ti1 C7 143.60(8) . . ?
C8 Ti1 C7 34.69(8) . . ?
C1 Ti1 C10 154.46(8) . . ?
C9 Ti1 C10 34.67(8) . . ?
C2 Ti1 C10 168.09(8) . . ?
C5 Ti1 C10 133.55(8) . . ?
C8 Ti1 C10 57.18(8) . . ?
C7 Ti1 C10 57.16(8) . . ?
C1 Ti1 C3 57.72(8) . . ?
C9 Ti1 C3 114.52(8) . . ?
C2 Ti1 C3 34.33(8) . . ?
C5 Ti1 C3 57.44(8) . . ?
C8 Ti1 C3 87.58(8) . . ?
C7 Ti1 C3 94.65(8) . . ?
C10 Ti1 C3 144.76(8) . . ?
C1 Ti1 C4 57.53(8) . . ?
C9 Ti1 C4 95.71(8) . . ?
C2 Ti1 C4 57.17(8) . . ?
C5 Ti1 C4 34.35(8) . . ?
C8 Ti1 C4 84.91(8) . . ?
C7 Ti1 C4 109.51(8) . . ?
C10 Ti1 C4 130.12(8) . . ?
C3 Ti1 C4 34.13(7) . . ?
C1 Ti1 C6 157.57(8) . . ?
C9 Ti1 C6 57.45(8) . . ?
C2 Ti1 C6 134.11(8) . . ?
C5 Ti1 C6 166.46(8) . . ?
C8 Ti1 C6 56.95(8) . . ?
C7 Ti1 C6 34.27(8) . . ?
C10 Ti1 C6 33.98(8) . . ?
C3 Ti1 C6 127.76(8) . . ?
C4 Ti1 C6 141.36(8) . . ?
C1 Ti1 Al1 61.10(6) . . ?
C9 Ti1 Al1 126.85(6) . . ?
C2 Ti1 Al1 82.32(6) . . ?
C5 Ti1 Al1 83.52(6) . . ?
C8 Ti1 Al1 156.69(6) . . ?
C7 Ti1 Al1 132.31(6) . . ?
C10 Ti1 Al1 99.78(6) . . ?
C3 Ti1 Al1 115.38(6) . . ?
C4 Ti1 Al1 116.11(6) . . ?
C6 Ti1 Al1 102.51(6) . . ?
C1 Ti1 H1 76.3(9) . . ?
C9 Ti1 H1 95.4(9) . . ?
C2 Ti1 H1 108.3(9) . . ?
C5 Ti1 H1 78.9(8) . . ?
C8 Ti1 H1 130.3(9) . . ?
C7 Ti1 H1 132.7(9) . . ?
C10 Ti1 H1 78.6(9) . . ?
C3 Ti1 H1 132.6(9) . . ?
C4 Ti1 H1 111.8(8) . . ?
C6 Ti1 H1 99.0(9) . . ?
Al1 Ti1 H1 34.8(9) . . ?
C1 Ti1 H2 77.9(8) . . ?
C9 Ti1 H2 131.4(8) . . ?
C2 Ti1 H2 77.8(8) . . ?
C5 Ti1 H2 110.8(8) . . ?
C8 Ti1 H2 134.0(8) . . ?
C7 Ti1 H2 100.0(8) . . ?
C10 Ti1 H2 96.8(8) . . ?
C3 Ti1 H2 109.8(8) . . ?
C4 Ti1 H2 132.8(8) . . ?
C6 Ti1 H2 80.1(8) . . ?
Al1 Ti1 H2 36.7(8) . . ?
H1 Ti1 H2 66.9(12) . . ?

_refine_diff_density_max         1.450
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.084


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1530360'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT919_shelx               
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check
RESPONSE: Only one reflection affected, no signifiant change to structure
;
# Added during the CSD deposition process: Tuesday 31 January 2017 12:14 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H47 Al Si3 Ti2'
_chemical_formula_sum            'C30 H47 Al Si3 Ti2'
_chemical_formula_weight         614.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.9593(11)
_cell_length_b                   26.812(2)
_cell_length_c                   9.5669(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.391(4)
_cell_angle_gamma                90
_cell_volume                     3580.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    4418
_cell_measurement_theta_min      1.46
_cell_measurement_theta_max      25.39

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.587
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      104(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73258
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_av_R_equivalents  0.1742
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.459
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6541
_reflns_number_gt                4418
_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 ApexII suite, 2015'
_computing_cell_refinement       'Bruker ApexII suite, 2015'
_computing_data_reduction        'Bruker ApexII suite, 2015'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6541
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_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
Ti1 Ti 0.55454(4) 0.35509(2) 0.52711(5) 0.01908(16) Uani 1 1 d . . . . .
Ti2 Ti 0.42507(4) 0.40138(2) 0.26698(5) 0.02076(17) Uani 1 1 d . . . . .
Si30 Si 0.85769(6) 0.46601(3) 0.29515(8) 0.0254(2) Uani 1 1 d . . . . .
Si20 Si 0.83041(6) 0.38729(4) 0.06050(8) 0.0296(3) Uani 1 1 d . . . . .
Al1 Al 0.68113(6) 0.39705(3) 0.30736(8) 0.0203(2) Uani 1 1 d . . . . .
Si10 Si 0.89283(6) 0.35282(4) 0.35545(9) 0.0298(3) Uani 1 1 d . . . . .
C1 C 0.8199(2) 0.39992(11) 0.2541(3) 0.0215(7) Uani 1 1 d . . . . .
C50 C 0.5763(2) 0.40287(11) 0.1658(3) 0.0202(7) Uani 1 1 d . . . . .
C40 C 0.6291(2) 0.43033(11) 0.4759(3) 0.0215(7) Uani 1 1 d . . . . .
C41 C 0.6531(2) 0.41739(11) 0.6165(3) 0.0236(7) Uani 1 1 d . . . . .
H41 H 0.7156 0.4091 0.6486 0.028 Uiso 1 1 calc R U . . .
C44 C 0.5286(2) 0.43953(11) 0.4813(3) 0.0222(7) Uani 1 1 d . . . . .
H44 H 0.4908 0.4498 0.4035 0.027 Uiso 1 1 calc R U . . .
C51 C 0.5260(2) 0.36160(12) 0.1088(3) 0.0240(8) Uani 1 1 d . . . . .
H51 H 0.5441 0.3277 0.1211 0.029 Uiso 1 1 calc R U . . .
C42 C 0.5713(2) 0.41861(11) 0.7002(3) 0.0241(8) Uani 1 1 d . . . . .
H42 H 0.5697 0.4118 0.7976 0.029 Uiso 1 1 calc R U . . .
C43 C 0.4924(2) 0.43150(11) 0.6166(3) 0.0240(7) Uani 1 1 d . . . . .
H43 H 0.4276 0.4343 0.6452 0.029 Uiso 1 1 calc R U . . .
C53 C 0.4447(2) 0.43042(13) 0.0369(3) 0.0298(8) Uani 1 1 d . . . . .
H53 H 0.3988 0.4517 -0.0063 0.036 Uiso 1 1 calc R U . . .
C54 C 0.5244(2) 0.44560(12) 0.1185(3) 0.0268(8) Uani 1 1 d . . . . .
H54 H 0.5409 0.4792 0.1388 0.032 Uiso 1 1 calc R U . . .
C32 C 0.8782(2) 0.47654(12) 0.4873(3) 0.0299(8) Uani 1 1 d . . . . .
H32A H 0.8208 0.4666 0.5390 0.045 Uiso 1 1 calc R U . . .
H32B H 0.8914 0.5119 0.5042 0.045 Uiso 1 1 calc R U . . .
H32C H 0.9329 0.4565 0.5190 0.045 Uiso 1 1 calc R U . . .
C52 C 0.4459(2) 0.37769(13) 0.0315(3) 0.0282(8) Uani 1 1 d . . . . .
H52 H 0.4009 0.3570 -0.0157 0.034 Uiso 1 1 calc R U . . .
C45 C 0.5794(2) 0.26792(12) 0.5275(3) 0.0292(8) Uani 1 1 d . . . . .
H45 H 0.6165 0.2524 0.4570 0.035 Uiso 1 1 calc R U . . .
C31 C 0.9702(2) 0.48701(13) 0.2055(3) 0.0335(9) Uani 1 1 d . . . . .
H31A H 1.0230 0.4646 0.2308 0.050 Uiso 1 1 calc R U . . .
H31B H 0.9858 0.5211 0.2348 0.050 Uiso 1 1 calc R U . . .
H31C H 0.9603 0.4862 0.1040 0.050 Uiso 1 1 calc R U . . .
C30 C 0.7633(2) 0.51304(12) 0.2424(3) 0.0323(8) Uani 1 1 d . . . . .
H30A H 0.7613 0.5159 0.1403 0.048 Uiso 1 1 calc R U . . .
H30B H 0.7790 0.5456 0.2833 0.048 Uiso 1 1 calc R U . . .
H30C H 0.7006 0.5021 0.2763 0.048 Uiso 1 1 calc R U . . .
C48 C 0.4537(2) 0.29968(12) 0.6469(3) 0.0326(8) Uani 1 1 d . . . . .
H48 H 0.3907 0.3096 0.6714 0.039 Uiso 1 1 calc R U . . .
C59 C 0.3000(2) 0.43888(14) 0.3981(3) 0.0359(9) Uani 1 1 d . . . . .
H59 H 0.3126 0.4647 0.4636 0.043 Uiso 1 1 calc R U . . .
C57 C 0.2635(2) 0.39802(15) 0.1987(3) 0.0387(9) Uani 1 1 d . . . . .
H57 H 0.2468 0.3912 0.1042 0.046 Uiso 1 1 calc R U . . .
C47 C 0.5362(3) 0.30658(12) 0.7275(3) 0.0332(9) Uani 1 1 d . . . . .
H47 H 0.5389 0.3218 0.8170 0.040 Uiso 1 1 calc R U . . .
C49 C 0.4806(2) 0.27539(12) 0.5226(3) 0.0321(9) Uani 1 1 d . . . . .
H49 H 0.4388 0.2658 0.4486 0.039 Uiso 1 1 calc R U . . .
C46 C 0.6147(2) 0.28717(11) 0.6540(3) 0.0263(8) Uani 1 1 d . . . . .
H46 H 0.6796 0.2871 0.6844 0.032 Uiso 1 1 calc R U . . .
C11 C 1.0253(2) 0.36622(14) 0.3566(3) 0.0402(9) Uani 1 1 d . . . . .
H11A H 1.0480 0.3690 0.2602 0.060 Uiso 1 1 calc R U . . .
H11B H 1.0593 0.3390 0.4039 0.060 Uiso 1 1 calc R U . . .
H11C H 1.0374 0.3976 0.4061 0.060 Uiso 1 1 calc R U . . .
C22 C 0.7894(2) 0.44091(13) -0.0502(3) 0.0371(9) Uani 1 1 d . . . . .
H22A H 0.7215 0.4475 -0.0324 0.056 Uiso 1 1 calc R U . . .
H22B H 0.7980 0.4327 -0.1491 0.056 Uiso 1 1 calc R U . . .
H22C H 0.8271 0.4706 -0.0269 0.056 Uiso 1 1 calc R U . . .
C55 C 0.3011(2) 0.38770(14) 0.4268(3) 0.0355(9) Uani 1 1 d . . . . .
H55 H 0.3149 0.3729 0.5149 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8616(2) 0.34674(13) 0.5449(3) 0.0356(9) Uani 1 1 d . . . . .
H10A H 0.8768 0.3780 0.5935 0.053 Uiso 1 1 calc R U . . .
H10B H 0.8986 0.3194 0.5866 0.053 Uiso 1 1 calc R U . . .
H10C H 0.7930 0.3397 0.5537 0.053 Uiso 1 1 calc R U . . .
C58 C 0.2772(2) 0.44554(14) 0.2569(3) 0.0367(9) Uani 1 1 d . . . . .
H58 H 0.2720 0.4765 0.2092 0.044 Uiso 1 1 calc R U . . .
C56 C 0.2785(2) 0.36211(14) 0.3038(4) 0.0409(9) Uani 1 1 d . . . . .
H56 H 0.2740 0.3270 0.2930 0.049 Uiso 1 1 calc R U . . .
C20 C 0.7567(2) 0.33219(14) -0.0018(3) 0.0408(9) Uani 1 1 d . . . . .
H20A H 0.6938 0.3439 -0.0343 0.061 Uiso 1 1 calc R U . . .
H20B H 0.7483 0.3086 0.0754 0.061 Uiso 1 1 calc R U . . .
H20C H 0.7898 0.3156 -0.0788 0.061 Uiso 1 1 calc R U . . .
C21 C 0.9552(2) 0.37430(15) 0.0008(3) 0.0430(10) Uani 1 1 d . . . . .
H21A H 0.9555 0.3704 -0.1011 0.064 Uiso 1 1 calc R U . . .
H21B H 0.9786 0.3435 0.0447 0.064 Uiso 1 1 calc R U . . .
H21C H 0.9971 0.4021 0.0275 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8758(3) 0.28769(13) 0.2866(4) 0.0426(9) Uani 1 1 d . . . . .
H12A H 0.8074 0.2795 0.2854 0.064 Uiso 1 1 calc R U . . .
H12B H 0.9101 0.2641 0.3470 0.064 Uiso 1 1 calc R U . . .
H12C H 0.9011 0.2856 0.1915 0.064 Uiso 1 1 calc R U . . .
H1 H 0.4743(17) 0.3544(9) 0.385(2) 0.012(7) Uiso 1 1 d . . . . .
H2 H 0.6440(19) 0.3384(9) 0.387(3) 0.026(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 C41 2.323(3) . ?
Ti1 C40 2.324(3) . ?
Ti1 C47 2.332(3) . ?
Ti1 C44 2.334(3) . ?
Ti1 C46 2.341(3) . ?
Ti1 C48 2.350(3) . ?
Ti1 C45 2.363(3) . ?
Ti1 C49 2.373(3) . ?
Ti1 C43 2.386(3) . ?
Ti1 C42 2.386(3) . ?
Ti1 Al1 2.9764(10) . ?
Ti1 Ti2 3.3073(7) . ?
Ti1 H1 1.76(2) . ?
Ti1 H2 1.89(3) . ?
Ti2 C54 2.318(3) . ?
Ti2 C50 2.328(3) . ?
Ti2 C56 2.330(3) . ?
Ti2 C51 2.333(3) . ?
Ti2 C55 2.346(3) . ?
Ti2 C57 2.346(3) . ?
Ti2 C53 2.352(3) . ?
Ti2 C52 2.361(3) . ?
Ti2 C59 2.380(3) . ?
Ti2 C58 2.381(3) . ?
Ti2 C44 2.702(3) . ?
Ti2 H1 1.82(2) . ?
Si30 C32 1.880(3) . ?
Si30 C31 1.881(3) . ?
Si30 C1 1.889(3) . ?
Si30 C30 1.890(3) . ?
Si20 C21 1.870(3) . ?
Si20 C22 1.873(3) . ?
Si20 C1 1.890(3) . ?
Si20 C20 1.894(3) . ?
Al1 C40 1.985(3) . ?
Al1 C50 1.994(3) . ?
Al1 C1 2.008(3) . ?
Al1 H2 1.83(3) . ?
Si10 C10 1.874(3) . ?
Si10 C12 1.881(3) . ?
Si10 C11 1.883(3) . ?
Si10 C1 1.886(3) . ?
C50 C51 1.417(4) . ?
C50 C54 1.427(4) . ?
C40 C44 1.426(4) . ?
C40 C41 1.426(4) . ?
C41 C42 1.399(4) . ?
C41 H41 0.9500 . ?
C44 C43 1.409(4) . ?
C44 H44 0.9500 . ?
C51 C52 1.404(4) . ?
C51 H51 0.9500 . ?
C42 C43 1.401(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C53 C54 1.415(4) . ?
C53 C52 1.415(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C52 H52 0.9500 . ?
C45 C49 1.393(4) . ?
C45 C46 1.402(4) . ?
C45 H45 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C48 C47 1.393(4) . ?
C48 C49 1.409(4) . ?
C48 H48 0.9500 . ?
C59 C58 1.397(4) . ?
C59 C55 1.399(5) . ?
C59 H59 0.9500 . ?
C57 C58 1.403(5) . ?
C57 C56 1.406(5) . ?
C57 H57 0.9500 . ?
C47 C46 1.406(4) . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
C46 H46 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C55 C56 1.397(4) . ?
C55 H55 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C58 H58 0.9500 . ?
C56 H56 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41 Ti1 C40 35.74(9) . . ?
C41 Ti1 C47 99.59(11) . . ?
C40 Ti1 C47 135.18(11) . . ?
C41 Ti1 C44 57.46(10) . . ?
C40 Ti1 C44 35.65(10) . . ?
C47 Ti1 C44 132.66(10) . . ?
C41 Ti1 C46 99.16(11) . . ?
C40 Ti1 C46 128.67(11) . . ?
C47 Ti1 C46 35.02(10) . . ?
C44 Ti1 C46 155.03(10) . . ?
C41 Ti1 C48 129.06(11) . . ?
C40 Ti1 C48 157.25(11) . . ?
C47 Ti1 C48 34.62(11) . . ?
C44 Ti1 C48 127.76(11) . . ?
C46 Ti1 C48 57.95(11) . . ?
C41 Ti1 C45 128.63(11) . . ?
C40 Ti1 C45 142.47(11) . . ?
C47 Ti1 C45 57.58(10) . . ?
C44 Ti1 C45 169.26(10) . . ?
C46 Ti1 C45 34.68(9) . . ?
C48 Ti1 C45 57.46(11) . . ?
C41 Ti1 C49 155.55(10) . . ?
C40 Ti1 C49 166.70(10) . . ?
C47 Ti1 C49 57.48(11) . . ?
C44 Ti1 C49 143.45(11) . . ?
C46 Ti1 C49 57.54(11) . . ?
C48 Ti1 C49 34.70(11) . . ?
C45 Ti1 C49 34.21(11) . . ?
C41 Ti1 C43 57.74(11) . . ?
C40 Ti1 C43 59.65(10) . . ?
C47 Ti1 C43 98.15(11) . . ?
C44 Ti1 C43 34.72(9) . . ?
C46 Ti1 C43 127.73(10) . . ?
C48 Ti1 C43 98.49(11) . . ?
C45 Ti1 C43 154.49(10) . . ?
C49 Ti1 C43 128.37(12) . . ?
C41 Ti1 C42 34.53(10) . . ?
C40 Ti1 C42 58.98(10) . . ?
C47 Ti1 C42 80.70(11) . . ?
C44 Ti1 C42 56.79(10) . . ?
C46 Ti1 C42 99.33(10) . . ?
C48 Ti1 C42 99.74(11) . . ?
C45 Ti1 C42 133.72(10) . . ?
C49 Ti1 C42 134.10(11) . . ?
C43 Ti1 C42 34.14(10) . . ?
C41 Ti1 Al1 68.61(7) . . ?
C40 Ti1 Al1 41.75(7) . . ?
C47 Ti1 Al1 149.37(9) . . ?
C44 Ti1 Al1 65.97(7) . . ?
C46 Ti1 Al1 116.59(8) . . ?
C48 Ti1 Al1 160.69(9) . . ?
C45 Ti1 Al1 106.69(8) . . ?
C49 Ti1 Al1 125.99(8) . . ?
C43 Ti1 Al1 98.51(7) . . ?
C42 Ti1 Al1 99.47(7) . . ?
C41 Ti1 Ti2 109.04(7) . . ?
C40 Ti1 Ti2 76.05(7) . . ?
C47 Ti1 Ti2 139.93(9) . . ?
C44 Ti1 Ti2 53.95(7) . . ?
C46 Ti1 Ti2 150.96(8) . . ?
C48 Ti1 Ti2 106.15(8) . . ?
C45 Ti1 Ti2 116.86(7) . . ?
C49 Ti1 Ti2 95.11(8) . . ?
C43 Ti1 Ti2 75.50(7) . . ?
C42 Ti1 Ti2 107.77(8) . . ?
Al1 Ti1 Ti2 69.56(2) . . ?
C41 Ti1 H1 131.7(8) . . ?
C40 Ti1 H1 97.5(8) . . ?
C47 Ti1 H1 123.9(8) . . ?
C44 Ti1 H1 76.6(8) . . ?
C46 Ti1 H1 128.1(8) . . ?
C48 Ti1 H1 89.5(8) . . ?
C45 Ti1 H1 94.8(8) . . ?
C49 Ti1 H1 72.6(8) . . ?
C43 Ti1 H1 93.2(8) . . ?
C42 Ti1 H1 127.2(8) . . ?
Al1 Ti1 H1 80.5(8) . . ?
Ti2 Ti1 H1 22.9(7) . . ?
C41 Ti1 H2 92.2(8) . . ?
C40 Ti1 H2 76.0(8) . . ?
C47 Ti1 H2 121.7(8) . . ?
C44 Ti1 H2 101.5(8) . . ?
C46 Ti1 H2 86.9(8) . . ?
C48 Ti1 H2 126.6(8) . . ?
C45 Ti1 H2 70.7(8) . . ?
C49 Ti1 H2 93.6(8) . . ?
C43 Ti1 H2 134.5(8) . . ?
C42 Ti1 H2 126.7(8) . . ?
Al1 Ti1 H2 36.1(8) . . ?
Ti2 Ti1 H2 85.3(8) . . ?
H1 Ti1 H2 82.5(11) . . ?
C54 Ti2 C50 35.78(10) . . ?
C54 Ti2 C56 148.57(11) . . ?
C50 Ti2 C56 150.47(12) . . ?
C54 Ti2 C51 57.98(11) . . ?
C50 Ti2 C51 35.40(10) . . ?
C56 Ti2 C51 115.24(12) . . ?
C54 Ti2 C55 157.88(13) . . ?
C50 Ti2 C55 161.53(11) . . ?
C56 Ti2 C55 34.76(11) . . ?
C51 Ti2 C55 143.41(12) . . ?
C54 Ti2 C57 115.28(11) . . ?
C50 Ti2 C57 139.25(10) . . ?
C56 Ti2 C57 35.01(11) . . ?
C51 Ti2 C57 112.70(11) . . ?
C55 Ti2 C57 57.53(11) . . ?
C54 Ti2 C53 35.25(10) . . ?
C50 Ti2 C53 59.58(10) . . ?
C56 Ti2 C53 113.50(12) . . ?
C51 Ti2 C53 57.97(11) . . ?
C55 Ti2 C53 138.82(11) . . ?
C57 Ti2 C53 82.53(11) . . ?
C54 Ti2 C52 58.30(11) . . ?
C50 Ti2 C52 59.32(10) . . ?
C56 Ti2 C52 97.86(12) . . ?
C51 Ti2 C52 34.81(10) . . ?
C55 Ti2 C52 132.56(11) . . ?
C57 Ti2 C52 81.30(11) . . ?
C53 Ti2 C52 34.94(11) . . ?
C54 Ti2 C59 123.44(12) . . ?
C50 Ti2 C59 151.92(12) . . ?
C56 Ti2 C59 57.52(13) . . ?
C51 Ti2 C59 169.65(11) . . ?
C55 Ti2 C59 34.44(11) . . ?
C57 Ti2 C59 57.00(12) . . ?
C53 Ti2 C59 116.35(12) . . ?
C52 Ti2 C59 135.44(11) . . ?
C54 Ti2 C58 104.05(12) . . ?
C50 Ti2 C58 139.69(11) . . ?
C56 Ti2 C58 57.92(13) . . ?
C51 Ti2 C58 136.75(10) . . ?
C55 Ti2 C58 57.39(12) . . ?
C57 Ti2 C58 34.53(11) . . ?
C53 Ti2 C58 84.48(11) . . ?
C52 Ti2 C58 101.99(11) . . ?
C59 Ti2 C58 34.13(10) . . ?
C54 Ti2 C44 87.26(9) . . ?
C50 Ti2 C44 80.05(9) . . ?
C56 Ti2 C44 121.49(11) . . ?
C51 Ti2 C44 110.06(10) . . ?
C55 Ti2 C44 87.58(10) . . ?
C57 Ti2 C44 137.24(11) . . ?
C53 Ti2 C44 121.31(10) . . ?
C52 Ti2 C44 139.23(10) . . ?
C59 Ti2 C44 80.25(10) . . ?
C58 Ti2 C44 107.55(11) . . ?
C54 Ti2 Ti1 109.09(8) . . ?
C50 Ti2 Ti1 80.04(7) . . ?
C56 Ti2 Ti1 101.12(9) . . ?
C51 Ti2 Ti1 89.27(7) . . ?
C55 Ti2 Ti1 81.53(8) . . ?
C57 Ti2 Ti1 135.61(9) . . ?
C53 Ti2 Ti1 139.62(8) . . ?
C52 Ti2 Ti1 123.15(8) . . ?
C59 Ti2 Ti1 99.26(8) . . ?
C58 Ti2 Ti1 133.33(8) . . ?
C44 Ti2 Ti1 44.29(6) . . ?
C54 Ti2 H1 120.5(8) . . ?
C50 Ti2 H1 86.0(8) . . ?
C56 Ti2 H1 85.5(8) . . ?
C51 Ti2 H1 81.8(7) . . ?
C55 Ti2 H1 76.5(7) . . ?
C57 Ti2 H1 120.2(8) . . ?
C53 Ti2 H1 139.6(7) . . ?
C52 Ti2 H1 110.8(7) . . ?
C59 Ti2 H1 104.0(7) . . ?
C58 Ti2 H1 133.8(7) . . ?
C44 Ti2 H1 66.1(7) . . ?
Ti1 Ti2 H1 22.1(7) . . ?
C32 Si30 C31 106.23(13) . . ?
C32 Si30 C1 112.61(13) . . ?
C31 Si30 C1 114.75(14) . . ?
C32 Si30 C30 105.19(14) . . ?
C31 Si30 C30 105.15(15) . . ?
C1 Si30 C30 112.15(14) . . ?
C21 Si20 C22 104.63(16) . . ?
C21 Si20 C1 114.29(14) . . ?
C22 Si20 C1 113.02(14) . . ?
C21 Si20 C20 105.31(16) . . ?
C22 Si20 C20 104.91(16) . . ?
C1 Si20 C20 113.74(14) . . ?
C40 Al1 C50 104.22(12) . . ?
C40 Al1 C1 123.21(12) . . ?
C50 Al1 C1 122.00(11) . . ?
C40 Al1 Ti1 51.24(8) . . ?
C50 Al1 Ti1 94.17(8) . . ?
C1 Al1 Ti1 140.55(9) . . ?
C40 Al1 H2 86.6(8) . . ?
C50 Al1 H2 98.2(8) . . ?
C1 Al1 H2 114.6(8) . . ?
Ti1 Al1 H2 37.5(8) . . ?
C10 Si10 C12 103.20(16) . . ?
C10 Si10 C11 104.24(15) . . ?
C12 Si10 C11 107.49(16) . . ?
C10 Si10 C1 115.28(14) . . ?
C12 Si10 C1 112.04(14) . . ?
C11 Si10 C1 113.67(14) . . ?
Si10 C1 Si30 111.85(14) . . ?
Si10 C1 Si20 109.80(15) . . ?
Si30 C1 Si20 110.39(14) . . ?
Si10 C1 Al1 111.23(14) . . ?
Si30 C1 Al1 104.58(14) . . ?
Si20 C1 Al1 108.86(13) . . ?
C51 C50 C54 104.8(3) . . ?
C51 C50 Al1 124.0(2) . . ?
C54 C50 Al1 130.3(2) . . ?
C51 C50 Ti2 72.50(16) . . ?
C54 C50 Ti2 71.71(17) . . ?
Al1 C50 Ti2 112.32(11) . . ?
C44 C40 C41 103.4(2) . . ?
C44 C40 Al1 118.21(19) . . ?
C41 C40 Al1 124.9(2) . . ?
C44 C40 Ti1 72.55(17) . . ?
C41 C40 Ti1 72.09(16) . . ?
Al1 C40 Ti1 87.01(11) . . ?
C42 C41 C40 110.4(3) . . ?
C42 C41 Ti1 75.20(17) . . ?
C40 C41 Ti1 72.17(16) . . ?
C42 C41 H41 124.8 . . ?
C40 C41 H41 124.8 . . ?
Ti1 C41 H41 119.5 . . ?
C43 C44 C40 111.5(3) . . ?
C43 C44 Ti1 74.66(17) . . ?
C40 C44 Ti1 71.80(17) . . ?
C43 C44 Ti2 116.5(2) . . ?
C40 C44 Ti2 115.37(18) . . ?
Ti1 C44 Ti2 81.76(9) . . ?
C43 C44 H44 124.3 . . ?
C40 C44 H44 124.3 . . ?
Ti1 C44 H44 120.8 . . ?
Ti2 C44 H44 39.1 . . ?
C52 C51 C50 110.7(3) . . ?
C52 C51 Ti2 73.67(17) . . ?
C50 C51 Ti2 72.10(16) . . ?
C52 C51 H51 124.7 . . ?
C50 C51 H51 124.7 . . ?
Ti2 C51 H51 121.2 . . ?
C41 C42 C43 108.7(3) . . ?
C41 C42 Ti1 70.27(16) . . ?
C43 C42 Ti1 72.92(17) . . ?
C41 C42 H42 125.7 . . ?
C43 C42 H42 125.7 . . ?
Ti1 C42 H42 122.8 . . ?
C42 C43 C44 106.1(3) . . ?
C42 C43 Ti1 72.94(17) . . ?
C44 C43 Ti1 70.62(17) . . ?
C42 C43 H43 127.0 . . ?
C44 C43 H43 127.0 . . ?
Ti1 C43 H43 121.3 . . ?
C54 C53 C52 107.3(3) . . ?
C54 C53 Ti2 71.03(16) . . ?
C52 C53 Ti2 72.86(16) . . ?
C54 C53 H53 126.3 . . ?
C52 C53 H53 126.3 . . ?
Ti2 C53 H53 121.5 . . ?
C53 C54 C50 109.8(3) . . ?
C53 C54 Ti2 73.72(17) . . ?
C50 C54 Ti2 72.51(16) . . ?
C53 C54 H54 125.1 . . ?
C50 C54 H54 125.1 . . ?
Ti2 C54 H54 120.4 . . ?
Si30 C32 H32A 109.5 . . ?
Si30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C51 C52 C53 107.3(3) . . ?
C51 C52 Ti2 71.52(16) . . ?
C53 C52 Ti2 72.21(16) . . ?
C51 C52 H52 126.3 . . ?
C53 C52 H52 126.3 . . ?
Ti2 C52 H52 121.7 . . ?
C49 C45 C46 108.5(3) . . ?
C49 C45 Ti1 73.30(18) . . ?
C46 C45 Ti1 71.81(18) . . ?
C49 C45 H45 125.7 . . ?
C46 C45 H45 125.7 . . ?
Ti1 C45 H45 120.9 . . ?
Si30 C31 H31A 109.5 . . ?
Si30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si30 C30 H30A 109.5 . . ?
Si30 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si30 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C47 C48 C49 107.7(3) . . ?
C47 C48 Ti1 71.99(18) . . ?
C49 C48 Ti1 73.56(18) . . ?
C47 C48 H48 126.1 . . ?
C49 C48 H48 126.1 . . ?
Ti1 C48 H48 120.1 . . ?
C58 C59 C55 108.5(3) . . ?
C58 C59 Ti2 72.98(19) . . ?
C55 C59 Ti2 71.44(18) . . ?
C58 C59 H59 125.8 . . ?
C55 C59 H59 125.8 . . ?
Ti2 C59 H59 121.5 . . ?
C58 C57 C56 108.6(3) . . ?
C58 C57 Ti2 74.11(19) . . ?
C56 C57 Ti2 71.89(19) . . ?
C58 C57 H57 125.7 . . ?
C56 C57 H57 125.7 . . ?
Ti2 C57 H57 120.1 . . ?
C48 C47 C46 108.5(3) . . ?
C48 C47 Ti1 73.39(17) . . ?
C46 C47 Ti1 72.84(16) . . ?
C48 C47 H47 125.7 . . ?
C46 C47 H47 125.7 . . ?
Ti1 C47 H47 119.8 . . ?
C45 C49 C48 107.9(3) . . ?
C45 C49 Ti1 72.49(18) . . ?
C48 C49 Ti1 71.74(18) . . ?
C45 C49 H49 126.0 . . ?
C48 C49 H49 126.0 . . ?
Ti1 C49 H49 121.5 . . ?
C45 C46 C47 107.3(3) . . ?
C45 C46 Ti1 73.51(17) . . ?
C47 C46 Ti1 72.14(17) . . ?
C45 C46 H46 126.4 . . ?
C47 C46 H46 126.4 . . ?
Ti1 C46 H46 119.9 . . ?
Si10 C11 H11A 109.5 . . ?
Si10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si20 C22 H22A 109.5 . . ?
Si20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C56 C55 C59 108.3(3) . . ?
C56 C55 Ti2 72.01(18) . . ?
C59 C55 Ti2 74.11(18) . . ?
C56 C55 H55 125.8 . . ?
C59 C55 H55 125.8 . . ?
Ti2 C55 H55 119.8 . . ?
Si10 C10 H10A 109.5 . . ?
Si10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si10 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C59 C58 C57 107.3(3) . . ?
C59 C58 Ti2 72.89(19) . . ?
C57 C58 Ti2 71.36(19) . . ?
C59 C58 H58 126.4 . . ?
C57 C58 H58 126.4 . . ?
Ti2 C58 H58 121.2 . . ?
C55 C56 C57 107.3(3) . . ?
C55 C56 Ti2 73.23(19) . . ?
C57 C56 Ti2 73.10(19) . . ?
C55 C56 H56 126.3 . . ?
C57 C56 H56 126.3 . . ?
Ti2 C56 H56 119.3 . . ?
Si20 C20 H20A 109.5 . . ?
Si20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si20 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si20 C21 H21A 109.5 . . ?
Si20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si10 C12 H12A 109.5 . . ?
Si10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         0.937
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.087



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene, hexane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1530366'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Residual Density  2.08A From     C38       3.78 eA-3
RESPONSE: Due to minor, complex twin components. Twinning could not be resolved
;
_vrf_PLAT971_shelx_2             
;
PROBLEM: Check Calcd Residual Density  1.32A From      C3       3.76 eA-3
RESPONSE: Due to minor, complex twin components. Twinning could not be resolved
;
_vrf_PLAT097_shelx               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.73 eA-3
RESPONSE: Due to minor, complex twin components. Twinning could not be resolved
;
_vrf_PLAT971_shelx_3             
;
PROBLEM: Check Calcd Residual Density  1.25A From     Al1       2.98 eA-3
RESPONSE: Due to minor, complex twin components. Twinning could not be resolved
;
_vrf_PLAT971_shelx_4             
;
PROBLEM: Check Calcd Residual Density  1.96A From     C29       2.87 eA-3
RESPONSE: Due to minor, complex twin components. Twinning could not be resolved
;
_vrf_PLAT971_shelx_5             
;
PROBLEM: Check Calcd Residual Density  2.00A From      C9       2.72 eA-3
RESPONSE: Due to minor, complex twin components. Twinning could not be resolved
;
_vrf_PLAT971_shelx_6             
;
PROBLEM: Check Calcd Residual Density  0.95A From     Si3       2.69 eA-3
RESPONSE: Due to minor, complex twin components. Twinning could not be resolved
;
_vrf_PLAT971_shelx_7             
;
PROBLEM: Check Calcd Residual Density  1.64A From     C43       2.56 eA-3
RESPONSE: Due to minor, complex twin components. Twinning could not be resolved
;
# Added during the CSD deposition process: Tuesday 31 January 2017 12:14 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H51 Al Si3 Ti2'
_chemical_formula_sum            'C30 H51 Al Si3 Ti2'
_chemical_formula_weight         618.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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                   11.8167(11)
_cell_length_b                   16.7464(16)
_cell_length_c                   18.0477(18)
_cell_angle_alpha                105.953(4)
_cell_angle_beta                 103.150(4)
_cell_angle_gamma                90.965(4)
_cell_volume                     3331.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9676
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.37

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.631
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            148243
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.209
_diffrn_reflns_theta_max         25.450
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12286
_reflns_number_gt                10305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1373P)²+23.1062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12286
_refine_ls_number_parameters     699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0933
_refine_ls_wR_factor_ref         0.2470
_refine_ls_wR_factor_gt          0.2365
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_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 0.5180(4) 0.6577(3) 0.2811(3) 0.0117(10) Uani 1 1 d . . . . .
C2 C 0.5418(6) 0.6679(4) 0.4608(4) 0.0295(14) Uani 1 1 d . . . . .
H2A H 0.5327 0.6089 0.4583 0.044 Uiso 1 1 calc R U . . .
H2B H 0.4647 0.6892 0.4506 0.044 Uiso 1 1 calc R U . . .
H2C H 0.5875 0.6996 0.5136 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7441(5) 0.6122(4) 0.3893(4) 0.0319(15) Uani 1 1 d . . . . .
H3A H 0.7152 0.5560 0.3863 0.048 Uiso 1 1 calc R U . . .
H3B H 0.8019 0.6358 0.4397 0.048 Uiso 1 1 calc R U . . .
H3C H 0.7805 0.6096 0.3451 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6909(6) 0.7902(5) 0.4212(4) 0.0374(17) Uani 1 1 d . . . . .
H4A H 0.7447 0.7979 0.4732 0.056 Uiso 1 1 calc R U . . .
H4B H 0.6307 0.8295 0.4264 0.056 Uiso 1 1 calc R U . . .
H4C H 0.7341 0.8003 0.3839 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6557(5) 0.5221(4) 0.1900(4) 0.0211(12) Uani 1 1 d . . . . .
H5A H 0.6928 0.5082 0.1452 0.032 Uiso 1 1 calc R U . . .
H5B H 0.5891 0.4816 0.1795 0.032 Uiso 1 1 calc R U . . .
H5C H 0.7123 0.5206 0.2385 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5160(6) 0.6261(4) 0.1008(4) 0.0279(14) Uani 1 1 d . . . . .
H6A H 0.5633 0.6077 0.0621 0.042 Uiso 1 1 calc R U . . .
H6B H 0.4923 0.6819 0.1008 0.042 Uiso 1 1 calc R U . . .
H6C H 0.4464 0.5871 0.0864 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7383(5) 0.7019(4) 0.2228(4) 0.0250(13) Uani 1 1 d . . . . .
H7A H 0.7896 0.7036 0.2743 0.037 Uiso 1 1 calc R U . . .
H7B H 0.7151 0.7580 0.2235 0.037 Uiso 1 1 calc R U . . .
H7C H 0.7798 0.6819 0.1809 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3650(6) 0.7882(4) 0.3607(4) 0.0300(14) Uani 1 1 d . . . . .
H8A H 0.3118 0.7445 0.3640 0.045 Uiso 1 1 calc R U . . .
H8B H 0.3219 0.8364 0.3545 0.045 Uiso 1 1 calc R U . . .
H8C H 0.4276 0.8051 0.4094 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2971(6) 0.7145(4) 0.1855(4) 0.0318(15) Uani 1 1 d . . . . .
H9A H 0.3210 0.7075 0.1357 0.048 Uiso 1 1 calc R U . . .
H9B H 0.2420 0.7576 0.1910 0.048 Uiso 1 1 calc R U . . .
H9C H 0.2595 0.6617 0.1851 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5073(6) 0.8363(4) 0.2552(5) 0.0349(16) Uani 1 1 d . . . . .
H10A H 0.5817 0.8529 0.2950 0.052 Uiso 1 1 calc R U . . .
H10B H 0.4588 0.8835 0.2597 0.052 Uiso 1 1 calc R U . . .
H10C H 0.5220 0.8194 0.2020 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0418(5) 0.5734(4) 0.3785(4) 0.0239(13) Uani 1 1 d . . . . .
H11 H 0.0397 0.5730 0.4307 0.029 Uiso 1 1 calc R U . . .
C12 C -0.0198(5) 0.5151(4) 0.3078(4) 0.0244(13) Uani 1 1 d . . . . .
H12 H -0.0691 0.4680 0.3039 0.029 Uiso 1 1 calc R U . . .
C13 C 0.0046(5) 0.5392(4) 0.2438(4) 0.0212(12) Uani 1 1 d . . . . .
H13 H -0.0271 0.5121 0.1890 0.025 Uiso 1 1 calc R U . . .
C14 C 0.0845(5) 0.6109(4) 0.2754(4) 0.0211(12) Uani 1 1 d . . . . .
H14 H 0.1174 0.6398 0.2458 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1065(5) 0.6318(4) 0.3591(4) 0.0234(13) Uani 1 1 d . . . . .
H15 H 0.1566 0.6776 0.3958 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3336(5) 0.4735(4) 0.4156(4) 0.0257(14) Uani 1 1 d . . . . .
H16 H 0.4031 0.5097 0.4379 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2335(6) 0.4789(4) 0.4451(4) 0.0267(14) Uani 1 1 d . . . . .
H17 H 0.2229 0.5192 0.4910 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1511(5) 0.4138(4) 0.3945(4) 0.0232(13) Uani 1 1 d . . . . .
H18 H 0.0749 0.4029 0.4003 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2005(5) 0.3678(4) 0.3343(4) 0.0219(12) Uani 1 1 d . . . . .
H19 H 0.1641 0.3201 0.2924 0.026 Uiso 1 1 calc R U . . .
C20 C 0.3131(5) 0.4046(4) 0.3464(4) 0.0225(13) Uani 1 1 d . . . . .
H20 H 0.3663 0.3866 0.3141 0.027 Uiso 1 1 calc R U . . .
C21 C 0.4047(5) 0.3430(4) 0.1652(4) 0.0219(12) Uani 1 1 d . . . . .
H21 H 0.4603 0.3695 0.2133 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3007(5) 0.2957(3) 0.1577(4) 0.0229(13) Uani 1 1 d . . . . .
H22 H 0.2737 0.2850 0.2000 0.027 Uiso 1 1 calc R U . . .
C23 C 0.2441(5) 0.2672(4) 0.0767(4) 0.0265(14) Uani 1 1 d . . . . .
H23 H 0.1719 0.2341 0.0545 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3134(6) 0.2966(4) 0.0341(4) 0.0250(13) Uani 1 1 d . . . . .
H24 H 0.2963 0.2859 -0.0220 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4109(5) 0.3436(4) 0.0878(4) 0.0218(12) Uani 1 1 d . . . . .
H25 H 0.4713 0.3714 0.0750 0.026 Uiso 1 1 calc R U . . .
C26 C 0.1136(5) 0.5120(4) 0.0875(3) 0.0174(11) Uani 1 1 d . . . . .
H26 H 0.1024 0.5568 0.1300 0.021 Uiso 1 1 calc R U . . .
C27 C 0.0525(5) 0.4321(4) 0.0593(3) 0.0196(12) Uani 1 1 d . . . . .
H27 H -0.0079 0.4138 0.0792 0.024 Uiso 1 1 calc R U . . .
C28 C 0.0966(5) 0.3850(4) -0.0026(3) 0.0241(13) Uani 1 1 d . . . . .
H28 H 0.0714 0.3287 -0.0322 0.029 Uiso 1 1 calc R U . . .
C29 C 0.1857(5) 0.4352(4) -0.0141(3) 0.0273(14) Uani 1 1 d . . . . .
H29 H 0.2309 0.4186 -0.0522 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1943(5) 0.5130(4) 0.0408(3) 0.0207(12) Uani 1 1 d . . . . .
H30 H 0.2461 0.5593 0.0461 0.025 Uiso 1 1 calc R U . . .
C31 C 0.0122(5) 0.9737(3) 0.7464(3) 0.0149(11) Uani 1 1 d . . . . .
C32 C 0.0448(6) 1.0621(4) 0.9270(4) 0.0286(14) Uani 1 1 d . . . . .
H32A H -0.0388 1.0658 0.9236 0.043 Uiso 1 1 calc R U . . .
H32B H 0.0891 1.1085 0.9707 0.043 Uiso 1 1 calc R U . . .
H32C H 0.0676 1.0092 0.9365 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2398(5) 1.0830(4) 0.8513(4) 0.0244(13) Uani 1 1 d . . . . .
H33A H 0.2726 1.0291 0.8481 0.037 Uiso 1 1 calc R U . . .
H33B H 0.2708 1.1211 0.9046 0.037 Uiso 1 1 calc R U . . .
H33C H 0.2611 1.1066 0.8119 0.037 Uiso 1 1 calc R U . . .
C34 C 0.0227(6) 1.1689(4) 0.8165(4) 0.0325(15) Uani 1 1 d . . . . .
H34A H 0.0418 1.1773 0.7690 0.049 Uiso 1 1 calc R U . . .
H34B H 0.0602 1.2151 0.8629 0.049 Uiso 1 1 calc R U . . .
H34C H -0.0621 1.1669 0.8100 0.049 Uiso 1 1 calc R U . . .
C35 C -0.1459(5) 0.8881(4) 0.8263(3) 0.0211(12) Uani 1 1 d . . . . .
H35A H -0.1076 0.9258 0.8785 0.032 Uiso 1 1 calc R U . . .
H35B H -0.1054 0.8370 0.8166 0.032 Uiso 1 1 calc R U . . .
H35C H -0.2273 0.8741 0.8250 0.032 Uiso 1 1 calc R U . . .
C36 C -0.2218(5) 0.8643(4) 0.6506(4) 0.0269(14) Uani 1 1 d . . . . .
H36A H -0.3009 0.8502 0.6540 0.040 Uiso 1 1 calc R U . . .
H36B H -0.1806 0.8136 0.6405 0.040 Uiso 1 1 calc R U . . .
H36C H -0.2260 0.8895 0.6071 0.040 Uiso 1 1 calc R U . . .
C37 C -0.2350(5) 1.0301(4) 0.7662(4) 0.0280(14) Uani 1 1 d . . . . .
H37A H -0.1970 1.0718 0.8161 0.042 Uiso 1 1 calc R U . . .
H37B H -0.3110 1.0095 0.7699 0.042 Uiso 1 1 calc R U . . .
H37C H -0.2459 1.0555 0.7224 0.042 Uiso 1 1 calc R U . . .
C38 C -0.1042(6) 1.0498(4) 0.6102(4) 0.0311(15) Uani 1 1 d . . . . .
H38A H -0.1793 1.0174 0.5980 0.047 Uiso 1 1 calc R U . . .
H38B H -0.0925 1.0614 0.5619 0.047 Uiso 1 1 calc R U . . .
H38C H -0.1038 1.1025 0.6509 0.047 Uiso 1 1 calc R U . . .
C39 C 0.1537(5) 1.0474(4) 0.6492(4) 0.0244(13) Uani 1 1 d . . . . .
H39A H 0.1561 1.0455 0.5948 0.037 Uiso 1 1 calc R U . . .
H39B H 0.2209 1.0215 0.6728 0.037 Uiso 1 1 calc R U . . .
H39C H 0.1562 1.1055 0.6808 0.037 Uiso 1 1 calc R U . . .
C40 C 0.0060(5) 0.8872(4) 0.5673(3) 0.0236(13) Uani 1 1 d . . . . .
H40A H -0.0394 0.8443 0.5785 0.035 Uiso 1 1 calc R U . . .
H40B H 0.0847 0.8702 0.5665 0.035 Uiso 1 1 calc R U . . .
H40C H -0.0322 0.8944 0.5156 0.035 Uiso 1 1 calc R U . . .
C41 C 0.5029(5) 0.8666(4) 0.7731(4) 0.0246(13) Uani 1 1 d . . . . .
H41 H 0.5347 0.8696 0.8272 0.030 Uiso 1 1 calc R U . . .
C42 C 0.4270(5) 0.9219(4) 0.7451(4) 0.0227(13) Uani 1 1 d . . . . .
H42 H 0.3979 0.9680 0.7771 0.027 Uiso 1 1 calc R U . . .
C43 C 0.4016(5) 0.8964(4) 0.6608(4) 0.0247(13) Uani 1 1 d . . . . .
H43 H 0.3532 0.9223 0.6261 0.030 Uiso 1 1 calc R U . . .
C44 C 0.4618(5) 0.8258(4) 0.6386(4) 0.0259(13) Uani 1 1 d . . . . .
H44 H 0.4616 0.7954 0.5857 0.031 Uiso 1 1 calc R U . . .
C45 C 0.5228(5) 0.8073(4) 0.7079(4) 0.0249(13) Uani 1 1 d . . . . .
H45 H 0.5695 0.7620 0.7095 0.030 Uiso 1 1 calc R U . . .
C46 C 0.1619(5) 0.7054(4) 0.6024(4) 0.0244(13) Uani 1 1 d . . . . .
H46 H 0.0928 0.7289 0.5828 0.029 Uiso 1 1 calc R U . . .
C47 C 0.1827(5) 0.6741(3) 0.6676(4) 0.0211(12) Uani 1 1 d . . . . .
H47 H 0.1308 0.6733 0.7007 0.025 Uiso 1 1 calc R U . . .
C48 C 0.2945(5) 0.6436(4) 0.6763(4) 0.0238(13) Uani 1 1 d . . . . .
H48 H 0.3310 0.6188 0.7160 0.029 Uiso 1 1 calc R U . . .
C49 C 0.3418(6) 0.6568(4) 0.6154(4) 0.0281(14) Uani 1 1 d . . . . .
H49 H 0.4156 0.6417 0.6063 0.034 Uiso 1 1 calc R U . . .
C50 C 0.2604(6) 0.6965(4) 0.5701(4) 0.0288(14) Uani 1 1 d . . . . .
H50 H 0.2704 0.7139 0.5260 0.035 Uiso 1 1 calc R U . . .
C51 C 0.4047(5) 0.9292(3) 0.9344(3) 0.0205(12) Uani 1 1 d . . . . .
H51 H 0.4169 0.9508 0.8932 0.025 Uiso 1 1 calc R U . . .
C52 C 0.3274(5) 0.9568(4) 0.9826(3) 0.0239(13) Uani 1 1 d . . . . .
H52 H 0.2788 1.0011 0.9801 0.029 Uiso 1 1 calc R U . . .
C53 C 0.3336(6) 0.9087(4) 1.0349(4) 0.0315(15) Uani 1 1 d . . . . .
H53 H 0.2895 0.9136 1.0737 0.038 Uiso 1 1 calc R U . . .
C54 C 0.4179(6) 0.8507(4) 1.0198(4) 0.0296(15) Uani 1 1 d . . . . .
H54 H 0.4404 0.8103 1.0472 0.036 Uiso 1 1 calc R U . . .
C55 C 0.4618(5) 0.8630(4) 0.9581(4) 0.0235(13) Uani 1 1 d . . . . .
H55 H 0.5193 0.8328 0.9360 0.028 Uiso 1 1 calc R U . . .
C56 C 0.1852(5) 0.7464(4) 0.9809(4) 0.0236(13) Uani 1 1 d . . . . .
H56 H 0.2011 0.7688 1.0369 0.028 Uiso 1 1 calc R U . . .
C57 C 0.0917(5) 0.7638(4) 0.9260(4) 0.0207(12) Uani 1 1 d . . . . .
H57 H 0.0342 0.8009 0.9382 0.025 Uiso 1 1 calc R U . . .
C58 C 0.2513(5) 0.6905(4) 0.9391(4) 0.0256(13) Uani 1 1 d . . . . .
H58 H 0.3201 0.6689 0.9620 0.031 Uiso 1 1 calc R U . . .
C59 C 0.1990(5) 0.6720(4) 0.8580(4) 0.0222(12) Uani 1 1 d . . . . .
H59 H 0.2269 0.6361 0.8165 0.027 Uiso 1 1 calc R U . . .
C60 C 0.0981(5) 0.7153(4) 0.8477(4) 0.0203(12) Uani 1 1 d . . . . .
H60 H 0.0448 0.7130 0.7989 0.024 Uiso 1 1 calc R U . . .
Al1 Al 0.41964(14) 0.55265(10) 0.26865(10) 0.0187(4) Uani 1 1 d . . . . .
Al2 Al 0.09863(13) 0.87284(10) 0.75562(9) 0.0131(3) Uani 1 1 d . . . . .
Si1 Si 0.61976(15) 0.67972(11) 0.38306(10) 0.0254(4) Uani 1 1 d . . . . .
Si2 Si 0.60423(13) 0.62911(9) 0.20296(9) 0.0166(3) Uani 1 1 d . . . . .
Si3 Si 0.42999(16) 0.74688(11) 0.27215(11) 0.0277(4) Uani 1 1 d . . . . .
Si4 Si -0.14084(13) 0.94068(10) 0.74709(9) 0.0173(3) Uani 1 1 d . . . . .
Si5 Si 0.01542(13) 0.98926(10) 0.64742(9) 0.0186(3) Uani 1 1 d . . . . .
Si6 Si 0.07660(14) 1.06790(10) 0.83119(10) 0.0203(4) Uani 1 1 d . . . . .
Ti1 Ti 0.24800(8) 0.41614(6) 0.11556(5) 0.0125(2) Uani 1 1 d . . . . .
Ti2 Ti 0.18335(8) 0.50152(6) 0.31583(6) 0.0137(2) Uani 1 1 d . . . . .
Ti3 Ti 0.32071(8) 0.78906(6) 0.70141(6) 0.0149(2) Uani 1 1 d . . . . .
Ti4 Ti 0.26266(8) 0.81729(6) 0.90278(6) 0.0141(2) Uani 1 1 d . . . . .
H4 H 0.199(5) 0.441(4) 0.208(3) 0.015(15) Uiso 1 1 d . . . . .
H3 H 0.309(5) 0.574(3) 0.316(3) 0.009(13) Uiso 1 1 d . . . . .
H2 H 0.356(5) 0.499(4) 0.164(4) 0.016(15) Uiso 1 1 d . . . . .
H1 H 0.503(5) 0.494(4) 0.310(3) 0.013(14) Uiso 1 1 d . . . . .
H5 H 0.013(5) 0.792(4) 0.717(4) 0.021(16) Uiso 1 1 d . . . . .
H7 H 0.154(5) 0.884(3) 0.850(3) 0.008(13) Uiso 1 1 d . . . . .
H6 H 0.208(6) 0.866(4) 0.709(4) 0.029(18) Uiso 1 1 d . . . . .
H8 H 0.315(6) 0.784(4) 0.801(4) 0.023(16) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si3 1.857(5) . ?
C1 Si2 1.886(5) . ?
C1 Si1 1.890(5) . ?
C1 Al1 2.022(5) . ?
C2 Si1 1.895(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.871(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si1 1.894(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.872(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si2 1.887(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.887(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si3 1.896(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si3 1.895(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si3 1.873(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.395(9) . ?
C11 C12 1.407(9) . ?
C11 Ti2 2.389(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.409(9) . ?
C12 Ti2 2.391(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.414(8) . ?
C13 Ti2 2.408(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.414(9) . ?
C14 Ti2 2.381(6) . ?
C14 H14 0.9500 . ?
C15 Ti2 2.377(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(9) . ?
C16 C20 1.417(9) . ?
C16 Ti2 2.377(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(9) . ?
C17 Ti2 2.409(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(9) . ?
C18 Ti2 2.387(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(8) . ?
C19 Ti2 2.358(6) . ?
C19 H19 0.9500 . ?
C20 Ti2 2.341(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(8) . ?
C21 C25 1.417(9) . ?
C21 Ti1 2.378(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(9) . ?
C22 Ti1 2.388(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(9) . ?
C23 Ti1 2.394(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(9) . ?
C24 Ti1 2.392(6) . ?
C24 H24 0.9500 . ?
C25 Ti1 2.369(6) . ?
C25 H25 0.9500 . ?
C26 C30 1.411(8) . ?
C26 C27 1.413(8) . ?
C26 Ti1 2.350(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(9) . ?
C27 Ti1 2.354(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.423(9) . ?
C28 Ti1 2.375(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(9) . ?
C29 Ti1 2.398(6) . ?
C29 H29 0.9500 . ?
C30 Ti1 2.387(5) . ?
C30 H30 0.9500 . ?
C31 Si6 1.875(5) . ?
C31 Si5 1.883(5) . ?
C31 Si4 1.886(5) . ?
C31 Al2 2.015(6) . ?
C32 Si6 1.877(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si6 1.878(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si6 1.883(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si4 1.885(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si4 1.887(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 Si4 1.882(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 Si5 1.862(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 Si5 1.877(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 Si5 1.893(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C45 1.385(9) . ?
C41 C42 1.413(9) . ?
C41 Ti3 2.390(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.421(9) . ?
C42 Ti3 2.374(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.401(9) . ?
C43 Ti3 2.381(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.409(9) . ?
C44 Ti3 2.377(6) . ?
C44 H44 0.9500 . ?
C45 Ti3 2.375(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(9) . ?
C46 C50 1.409(9) . ?
C46 Ti3 2.385(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.416(9) . ?
C47 Ti3 2.352(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.407(9) . ?
C48 Ti3 2.353(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.412(10) . ?
C49 Ti3 2.384(6) . ?
C49 H49 0.9500 . ?
C50 Ti3 2.388(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.400(9) . ?
C51 C55 1.422(9) . ?
C51 Ti4 2.350(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(9) . ?
C52 Ti4 2.389(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.421(10) . ?
C53 Ti4 2.402(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(9) . ?
C54 Ti4 2.385(6) . ?
C54 H54 0.9500 . ?
C55 Ti4 2.360(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.399(9) . ?
C56 C58 1.400(9) . ?
C56 Ti4 2.388(6) . ?
C56 H56 0.9500 . ?
C57 C60 1.444(9) . ?
C57 Ti4 2.365(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.398(9) . ?
C58 Ti4 2.397(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.408(8) . ?
C59 Ti4 2.392(6) . ?
C59 H59 0.9500 . ?
C60 Ti4 2.401(6) . ?
C60 H60 0.9500 . ?
Al1 H3 1.71(6) . ?
Al1 H2 1.83(6) . ?
Al1 H1 1.61(6) . ?
Al2 H5 1.57(6) . ?
Al2 H7 1.64(5) . ?
Al2 H6 1.68(7) . ?
Ti1 H4 1.84(6) . ?
Ti1 H2 1.75(6) . ?
Ti2 H4 1.97(6) . ?
Ti2 H3 1.90(6) . ?
Ti3 H6 1.87(7) . ?
Ti3 H8 1.83(6) . ?
Ti4 H7 1.96(5) . ?
Ti4 H8 2.01(6) . ?

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
Si3 C1 Si2 112.1(3) . . ?
Si3 C1 Si1 111.4(3) . . ?
Si2 C1 Si1 109.6(3) . . ?
Si3 C1 Al1 113.0(3) . . ?
Si2 C1 Al1 105.8(2) . . ?
Si1 C1 Al1 104.5(2) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.6(5) . . ?
C15 C11 Ti2 72.5(3) . . ?
C12 C11 Ti2 73.0(3) . . ?
C15 C11 H11 125.7 . . ?
C12 C11 H11 125.7 . . ?
Ti2 C11 H11 120.6 . . ?
C11 C12 C13 107.8(5) . . ?
C11 C12 Ti2 72.8(3) . . ?
C13 C12 Ti2 73.6(3) . . ?
C11 C12 H12 126.1 . . ?
C13 C12 H12 126.1 . . ?
Ti2 C12 H12 119.3 . . ?
C12 C13 C14 107.9(5) . . ?
C12 C13 Ti2 72.2(3) . . ?
C14 C13 Ti2 71.8(3) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Ti2 C13 H13 121.6 . . ?
C13 C14 C15 107.7(5) . . ?
C13 C14 Ti2 73.9(3) . . ?
C15 C14 Ti2 72.5(3) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
Ti2 C14 H14 119.3 . . ?
C11 C15 C14 108.0(5) . . ?
C11 C15 Ti2 73.4(3) . . ?
C14 C15 Ti2 72.9(3) . . ?
C11 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
Ti2 C15 H15 119.5 . . ?
C17 C16 C20 107.9(5) . . ?
C17 C16 Ti2 74.2(3) . . ?
C20 C16 Ti2 71.1(3) . . ?
C17 C16 H16 126.0 . . ?
C20 C16 H16 126.0 . . ?
Ti2 C16 H16 120.4 . . ?
C16 C17 C18 107.8(6) . . ?
C16 C17 Ti2 71.8(3) . . ?
C18 C17 Ti2 72.1(3) . . ?
C16 C17 H17 126.1 . . ?
C18 C17 H17 126.1 . . ?
Ti2 C17 H17 121.8 . . ?
C19 C18 C17 108.4(5) . . ?
C19 C18 Ti2 71.7(3) . . ?
C17 C18 Ti2 73.8(3) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
Ti2 C18 H18 120.5 . . ?
C18 C19 C20 108.0(5) . . ?
C18 C19 Ti2 74.0(3) . . ?
C20 C19 Ti2 72.0(3) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Ti2 C19 H19 119.8 . . ?
C19 C20 C16 107.8(6) . . ?
C19 C20 Ti2 73.3(3) . . ?
C16 C20 Ti2 73.9(3) . . ?
C19 C20 H20 126.1 . . ?
C16 C20 H20 126.1 . . ?
Ti2 C20 H20 118.6 . . ?
C22 C21 C25 107.5(5) . . ?
C22 C21 Ti1 73.2(3) . . ?
C25 C21 Ti1 72.3(3) . . ?
C22 C21 H21 126.2 . . ?
C25 C21 H21 126.2 . . ?
Ti1 C21 H21 120.1 . . ?
C23 C22 C21 108.1(5) . . ?
C23 C22 Ti1 73.1(3) . . ?
C21 C22 Ti1 72.4(3) . . ?
C23 C22 H22 126.0 . . ?
C21 C22 H22 126.0 . . ?
Ti1 C22 H22 120.3 . . ?
C22 C23 C24 107.8(5) . . ?
C22 C23 Ti1 72.7(3) . . ?
C24 C23 Ti1 72.8(3) . . ?
C22 C23 H23 126.1 . . ?
C24 C23 H23 126.1 . . ?
Ti1 C23 H23 120.3 . . ?
C25 C24 C23 108.5(6) . . ?
C25 C24 Ti1 72.1(3) . . ?
C23 C24 Ti1 73.0(3) . . ?
C25 C24 H24 125.7 . . ?
C23 C24 H24 125.7 . . ?
Ti1 C24 H24 120.8 . . ?
C24 C25 C21 108.1(5) . . ?
C24 C25 Ti1 73.9(3) . . ?
C21 C25 Ti1 73.0(3) . . ?
C24 C25 H25 125.9 . . ?
C21 C25 H25 125.9 . . ?
Ti1 C25 H25 119.1 . . ?
C30 C26 C27 107.5(5) . . ?
C30 C26 Ti1 74.1(3) . . ?
C27 C26 Ti1 72.7(3) . . ?
C30 C26 H26 126.3 . . ?
C27 C26 H26 126.3 . . ?
Ti1 C26 H26 118.9 . . ?
C28 C27 C26 107.9(5) . . ?
C28 C27 Ti1 73.7(3) . . ?
C26 C27 Ti1 72.4(3) . . ?
C28 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
Ti1 C27 H27 119.7 . . ?
C27 C28 C29 108.5(5) . . ?
C27 C28 Ti1 72.1(3) . . ?
C29 C28 Ti1 73.6(3) . . ?
C27 C28 H28 125.7 . . ?
C29 C28 H28 125.7 . . ?
Ti1 C28 H28 120.4 . . ?
C30 C29 C28 107.2(5) . . ?
C30 C29 Ti1 72.7(3) . . ?
C28 C29 Ti1 71.7(3) . . ?
C30 C29 H29 126.4 . . ?
C28 C29 H29 126.4 . . ?
Ti1 C29 H29 121.0 . . ?
C29 C30 C26 108.9(5) . . ?
C29 C30 Ti1 73.6(3) . . ?
C26 C30 Ti1 71.2(3) . . ?
C29 C30 H30 125.5 . . ?
C26 C30 H30 125.5 . . ?
Ti1 C30 H30 121.4 . . ?
Si6 C31 Si5 112.3(3) . . ?
Si6 C31 Si4 111.9(3) . . ?
Si5 C31 Si4 110.4(3) . . ?
Si6 C31 Al2 111.5(3) . . ?
Si5 C31 Al2 107.3(3) . . ?
Si4 C31 Al2 103.0(2) . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si6 C33 H33A 109.5 . . ?
Si6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si6 C34 H34A 109.5 . . ?
Si6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si5 C38 H38A 109.5 . . ?
Si5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si5 C40 H40A 109.5 . . ?
Si5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C45 C41 C42 108.0(5) . . ?
C45 C41 Ti3 72.5(3) . . ?
C42 C41 Ti3 72.1(3) . . ?
C45 C41 H41 126.0 . . ?
C42 C41 H41 126.0 . . ?
Ti3 C41 H41 121.1 . . ?
C41 C42 C43 108.1(6) . . ?
C41 C42 Ti3 73.4(3) . . ?
C43 C42 Ti3 72.9(3) . . ?
C41 C42 H42 125.9 . . ?
C43 C42 H42 125.9 . . ?
Ti3 C42 H42 119.7 . . ?
C44 C43 C42 106.8(5) . . ?
C44 C43 Ti3 72.7(3) . . ?
C42 C43 Ti3 72.4(3) . . ?
C44 C43 H43 126.6 . . ?
C42 C43 H43 126.6 . . ?
Ti3 C43 H43 120.2 . . ?
C43 C44 C45 108.7(6) . . ?
C43 C44 Ti3 73.0(3) . . ?
C45 C44 Ti3 72.6(3) . . ?
C43 C44 H44 125.7 . . ?
C45 C44 H44 125.7 . . ?
Ti3 C44 H44 120.4 . . ?
C41 C45 C44 108.4(6) . . ?
C41 C45 Ti3 73.7(3) . . ?
C44 C45 Ti3 72.9(3) . . ?
C41 C45 H45 125.8 . . ?
C44 C45 H45 125.8 . . ?
Ti3 C45 H45 119.4 . . ?
C47 C46 C50 108.6(6) . . ?
C47 C46 Ti3 71.6(3) . . ?
C50 C46 Ti3 72.9(3) . . ?
C47 C46 H46 125.7 . . ?
C50 C46 H46 125.7 . . ?
Ti3 C46 H46 121.4 . . ?
C46 C47 C48 108.2(5) . . ?
C46 C47 Ti3 74.2(3) . . ?
C48 C47 Ti3 72.5(3) . . ?
C46 C47 H47 125.9 . . ?
C48 C47 H47 125.9 . . ?
Ti3 C47 H47 119.2 . . ?
C49 C48 C47 107.6(6) . . ?
C49 C48 Ti3 73.9(4) . . ?
C47 C48 Ti3 72.5(3) . . ?
C49 C48 H48 126.2 . . ?
C47 C48 H48 126.2 . . ?
Ti3 C48 H48 119.3 . . ?
C48 C49 C50 108.1(6) . . ?
C48 C49 Ti3 71.5(3) . . ?
C50 C49 Ti3 72.9(4) . . ?
C48 C49 H49 125.9 . . ?
C50 C49 H49 125.9 . . ?
Ti3 C49 H49 121.3 . . ?
C46 C50 C49 107.5(6) . . ?
C46 C50 Ti3 72.7(3) . . ?
C49 C50 Ti3 72.6(4) . . ?
C46 C50 H50 126.2 . . ?
C49 C50 H50 126.2 . . ?
Ti3 C50 H50 120.2 . . ?
C52 C51 C55 108.0(6) . . ?
C52 C51 Ti4 74.4(3) . . ?
C55 C51 Ti4 72.8(3) . . ?
C52 C51 H51 126.0 . . ?
C55 C51 H51 126.0 . . ?
Ti4 C51 H51 118.7 . . ?
C53 C52 C51 108.6(6) . . ?
C53 C52 Ti4 73.6(3) . . ?
C51 C52 Ti4 71.3(3) . . ?
C53 C52 H52 125.7 . . ?
C51 C52 H52 125.7 . . ?
Ti4 C52 H52 121.1 . . ?
C52 C53 C54 107.5(6) . . ?
C52 C53 Ti4 72.6(3) . . ?
C54 C53 Ti4 72.1(3) . . ?
C52 C53 H53 126.2 . . ?
C54 C53 H53 126.2 . . ?
Ti4 C53 H53 120.9 . . ?
C55 C54 C53 108.5(6) . . ?
C55 C54 Ti4 72.0(3) . . ?
C53 C54 Ti4 73.4(3) . . ?
C55 C54 H54 125.7 . . ?
C53 C54 H54 125.7 . . ?
Ti4 C54 H54 120.6 . . ?
C54 C55 C51 107.4(6) . . ?
C54 C55 Ti4 73.9(3) . . ?
C51 C55 Ti4 72.0(3) . . ?
C54 C55 H55 126.3 . . ?
C51 C55 H55 126.3 . . ?
Ti4 C55 H55 119.6 . . ?
C57 C56 C58 108.4(5) . . ?
C57 C56 Ti4 72.0(3) . . ?
C58 C56 Ti4 73.4(3) . . ?
C57 C56 H56 125.8 . . ?
C58 C56 H56 125.8 . . ?
Ti4 C56 H56 120.6 . . ?
C56 C57 C60 107.8(5) . . ?
C56 C57 Ti4 73.8(3) . . ?
C60 C57 Ti4 73.7(3) . . ?
C56 C57 H57 126.1 . . ?
C60 C57 H57 126.1 . . ?
Ti4 C57 H57 118.3 . . ?
C59 C58 C56 108.4(5) . . ?
C59 C58 Ti4 72.8(3) . . ?
C56 C58 Ti4 72.6(3) . . ?
C59 C58 H58 125.8 . . ?
C56 C58 H58 125.8 . . ?
Ti4 C58 H58 120.6 . . ?
C58 C59 C60 108.9(5) . . ?
C58 C59 Ti4 73.3(3) . . ?
C60 C59 Ti4 73.3(3) . . ?
C58 C59 H59 125.5 . . ?
C60 C59 H59 125.5 . . ?
Ti4 C59 H59 119.7 . . ?
C59 C60 C57 106.4(5) . . ?
C59 C60 Ti4 72.6(3) . . ?
C57 C60 Ti4 71.0(3) . . ?
C59 C60 H60 126.8 . . ?
C57 C60 H60 126.8 . . ?
Ti4 C60 H60 121.5 . . ?
C1 Al1 H3 111.4(19) . . ?
C1 Al1 H2 111.4(19) . . ?
H3 Al1 H2 108(3) . . ?
C1 Al1 H1 107(2) . . ?
H3 Al1 H1 108(3) . . ?
H2 Al1 H1 111(3) . . ?
C31 Al2 H5 110(2) . . ?
C31 Al2 H7 108.1(19) . . ?
H5 Al2 H7 111(3) . . ?
C31 Al2 H6 110(2) . . ?
H5 Al2 H6 109(3) . . ?
H7 Al2 H6 109(3) . . ?
C3 Si1 C1 114.8(3) . . ?
C3 Si1 C4 104.8(3) . . ?
C1 Si1 C4 112.6(3) . . ?
C3 Si1 C2 106.2(3) . . ?
C1 Si1 C2 112.5(3) . . ?
C4 Si1 C2 105.2(3) . . ?
C5 Si2 C1 112.8(2) . . ?
C5 Si2 C7 106.1(3) . . ?
C1 Si2 C7 114.3(3) . . ?
C5 Si2 C6 104.0(3) . . ?
C1 Si2 C6 112.9(3) . . ?
C7 Si2 C6 106.0(3) . . ?
C1 Si3 C10 115.5(3) . . ?
C1 Si3 C9 111.6(3) . . ?
C10 Si3 C9 104.8(3) . . ?
C1 Si3 C8 112.2(3) . . ?
C10 Si3 C8 108.6(3) . . ?
C9 Si3 C8 103.2(3) . . ?
C37 Si4 C35 104.9(3) . . ?
C37 Si4 C31 113.5(3) . . ?
C35 Si4 C31 113.1(3) . . ?
C37 Si4 C36 106.0(3) . . ?
C35 Si4 C36 105.6(3) . . ?
C31 Si4 C36 113.0(3) . . ?
C38 Si5 C39 105.2(3) . . ?
C38 Si5 C31 113.4(3) . . ?
C39 Si5 C31 113.2(3) . . ?
C38 Si5 C40 107.1(3) . . ?
C39 Si5 C40 104.7(3) . . ?
C31 Si5 C40 112.5(3) . . ?
C31 Si6 C32 112.4(3) . . ?
C31 Si6 C33 112.9(3) . . ?
C32 Si6 C33 105.7(3) . . ?
C31 Si6 C34 114.1(3) . . ?
C32 Si6 C34 105.7(3) . . ?
C33 Si6 C34 105.3(3) . . ?
C26 Ti1 C27 35.0(2) . . ?
C26 Ti1 C25 148.4(2) . . ?
C27 Ti1 C25 142.8(2) . . ?
C26 Ti1 C28 57.4(2) . . ?
C27 Ti1 C28 34.2(2) . . ?
C25 Ti1 C28 108.8(2) . . ?
C26 Ti1 C21 168.3(2) . . ?
C27 Ti1 C21 155.1(2) . . ?
C25 Ti1 C21 34.7(2) . . ?
C28 Ti1 C21 134.1(2) . . ?
C26 Ti1 C30 34.6(2) . . ?
C27 Ti1 C30 57.4(2) . . ?
C25 Ti1 C30 113.9(2) . . ?
C28 Ti1 C30 56.8(2) . . ?
C21 Ti1 C30 143.9(2) . . ?
C26 Ti1 C22 152.0(2) . . ?
C27 Ti1 C22 121.1(2) . . ?
C25 Ti1 C22 57.3(2) . . ?
C28 Ti1 C22 112.8(2) . . ?
C21 Ti1 C22 34.4(2) . . ?
C30 Ti1 C22 165.3(2) . . ?
C26 Ti1 C24 133.1(2) . . ?
C27 Ti1 C24 110.3(2) . . ?
C25 Ti1 C24 33.9(2) . . ?
C28 Ti1 C24 78.5(2) . . ?
C21 Ti1 C24 56.9(2) . . ?
C30 Ti1 C24 109.0(2) . . ?
C22 Ti1 C24 56.8(2) . . ?
C26 Ti1 C23 134.4(2) . . ?
C27 Ti1 C23 99.9(2) . . ?
C25 Ti1 C23 56.9(2) . . ?
C28 Ti1 C23 80.5(2) . . ?
C21 Ti1 C23 57.0(2) . . ?
C30 Ti1 C23 131.9(2) . . ?
C22 Ti1 C23 34.2(2) . . ?
C24 Ti1 C23 34.2(2) . . ?
C26 Ti1 C29 57.3(2) . . ?
C27 Ti1 C29 57.5(2) . . ?
C25 Ti1 C29 94.6(2) . . ?
C28 Ti1 C29 34.7(2) . . ?
C21 Ti1 C29 129.2(2) . . ?
C30 Ti1 C29 33.7(2) . . ?
C22 Ti1 C29 131.8(2) . . ?
C24 Ti1 C29 77.8(2) . . ?
C23 Ti1 C29 98.4(2) . . ?
C26 Ti1 H4 81.5(18) . . ?
C27 Ti1 H4 83.1(18) . . ?
C25 Ti1 H4 127.9(18) . . ?
C28 Ti1 H4 115.1(18) . . ?
C21 Ti1 H4 93.2(18) . . ?
C30 Ti1 H4 112.9(18) . . ?
C22 Ti1 H4 80.3(18) . . ?
C24 Ti1 H4 136.3(18) . . ?
C23 Ti1 H4 104.1(19) . . ?
C29 Ti1 H4 137.5(18) . . ?
C26 Ti1 H2 89.7(19) . . ?
C27 Ti1 H2 124.6(19) . . ?
C25 Ti1 H2 82.2(19) . . ?
C28 Ti1 H2 134.4(19) . . ?
C21 Ti1 H2 79.5(19) . . ?
C30 Ti1 H2 78.0(19) . . ?
C22 Ti1 H2 110.2(19) . . ?
C24 Ti1 H2 114.5(19) . . ?
C23 Ti1 H2 135.4(19) . . ?
C29 Ti1 H2 102(2) . . ?
H4 Ti1 H2 86(3) . . ?
C20 Ti2 C19 34.7(2) . . ?
C20 Ti2 C15 148.1(2) . . ?
C19 Ti2 C15 144.1(2) . . ?
C20 Ti2 C16 34.9(2) . . ?
C19 Ti2 C16 57.5(2) . . ?
C15 Ti2 C16 113.2(2) . . ?
C20 Ti2 C14 167.8(2) . . ?
C19 Ti2 C14 155.9(2) . . ?
C15 Ti2 C14 34.6(2) . . ?
C16 Ti2 C14 143.3(2) . . ?
C20 Ti2 C18 57.3(2) . . ?
C19 Ti2 C18 34.3(2) . . ?
C15 Ti2 C18 109.9(2) . . ?
C16 Ti2 C18 56.9(2) . . ?
C14 Ti2 C18 134.7(2) . . ?
C20 Ti2 C11 133.3(2) . . ?
C19 Ti2 C11 111.5(2) . . ?
C15 Ti2 C11 34.1(2) . . ?
C16 Ti2 C11 108.2(2) . . ?
C14 Ti2 C11 56.9(2) . . ?
C18 Ti2 C11 79.2(2) . . ?
C20 Ti2 C12 134.9(2) . . ?
C19 Ti2 C12 100.8(2) . . ?
C15 Ti2 C12 57.0(2) . . ?
C16 Ti2 C12 131.3(2) . . ?
C14 Ti2 C12 57.1(2) . . ?
C18 Ti2 C12 80.6(2) . . ?
C11 Ti2 C12 34.2(2) . . ?
C20 Ti2 C13 152.8(2) . . ?
C19 Ti2 C13 121.8(2) . . ?
C15 Ti2 C13 57.0(2) . . ?
C16 Ti2 C13 164.4(2) . . ?
C14 Ti2 C13 34.3(2) . . ?
C18 Ti2 C13 112.7(2) . . ?
C11 Ti2 C13 56.6(2) . . ?
C12 Ti2 C13 34.1(2) . . ?
C20 Ti2 C17 57.3(2) . . ?
C19 Ti2 C17 57.1(2) . . ?
C15 Ti2 C17 95.1(2) . . ?
C16 Ti2 C17 34.0(2) . . ?
C14 Ti2 C17 129.5(2) . . ?
C18 Ti2 C17 34.1(2) . . ?
C11 Ti2 C17 77.5(2) . . ?
C12 Ti2 C17 97.3(2) . . ?
C13 Ti2 C17 130.8(2) . . ?
C20 Ti2 H4 79.8(17) . . ?
C19 Ti2 H4 82.2(17) . . ?
C15 Ti2 H4 129.0(17) . . ?
C16 Ti2 H4 111.3(17) . . ?
C14 Ti2 H4 94.7(17) . . ?
C18 Ti2 H4 114.6(17) . . ?
C11 Ti2 H4 139.2(17) . . ?
C12 Ti2 H4 107.2(17) . . ?
C13 Ti2 H4 83.2(17) . . ?
C17 Ti2 H4 135.8(17) . . ?
C20 Ti2 H3 90.8(17) . . ?
C19 Ti2 H3 125.4(17) . . ?
C15 Ti2 H3 80.4(17) . . ?
C16 Ti2 H3 79.4(17) . . ?
C14 Ti2 H3 77.7(17) . . ?
C18 Ti2 H3 135.9(17) . . ?
C11 Ti2 H3 112.9(17) . . ?
C12 Ti2 H3 133.7(17) . . ?
C13 Ti2 H3 108.6(17) . . ?
C17 Ti2 H3 104.6(17) . . ?
H4 Ti2 H3 84(2) . . ?
C47 Ti3 C48 35.0(2) . . ?
C47 Ti3 C42 167.4(2) . . ?
C48 Ti3 C42 156.2(2) . . ?
C47 Ti3 C45 135.5(2) . . ?
C48 Ti3 C45 101.0(2) . . ?
C42 Ti3 C45 56.9(2) . . ?
C47 Ti3 C44 133.2(2) . . ?
C48 Ti3 C44 111.2(2) . . ?
C42 Ti3 C44 57.0(2) . . ?
C45 Ti3 C44 34.5(2) . . ?
C47 Ti3 C43 147.4(2) . . ?
C48 Ti3 C43 143.7(2) . . ?
C42 Ti3 C43 34.8(2) . . ?
C45 Ti3 C43 57.4(2) . . ?
C44 Ti3 C43 34.2(2) . . ?
C47 Ti3 C49 57.5(2) . . ?
C48 Ti3 C49 34.5(2) . . ?
C42 Ti3 C49 134.6(2) . . ?
C45 Ti3 C49 81.2(2) . . ?
C44 Ti3 C49 78.8(2) . . ?
C43 Ti3 C49 109.3(2) . . ?
C47 Ti3 C46 34.1(2) . . ?
C48 Ti3 C46 57.3(2) . . ?
C42 Ti3 C46 143.2(2) . . ?
C45 Ti3 C46 132.6(2) . . ?
C44 Ti3 C46 109.0(2) . . ?
C43 Ti3 C46 113.3(2) . . ?
C49 Ti3 C46 57.0(2) . . ?
C47 Ti3 C50 57.3(2) . . ?
C48 Ti3 C50 57.5(2) . . ?
C42 Ti3 C50 128.9(2) . . ?
C45 Ti3 C50 98.4(2) . . ?
C44 Ti3 C50 77.5(2) . . ?
C43 Ti3 C50 94.3(2) . . ?
C49 Ti3 C50 34.4(2) . . ?
C46 Ti3 C50 34.3(2) . . ?
C47 Ti3 C41 153.1(2) . . ?
C48 Ti3 C41 122.0(2) . . ?
C42 Ti3 C41 34.5(2) . . ?
C45 Ti3 C41 33.8(2) . . ?
C44 Ti3 C41 56.8(2) . . ?
C43 Ti3 C41 57.5(2) . . ?
C49 Ti3 C41 113.2(2) . . ?
C46 Ti3 C41 165.5(2) . . ?
C50 Ti3 C41 131.4(2) . . ?
C47 Ti3 H6 93(2) . . ?
C48 Ti3 H6 128(2) . . ?
C42 Ti3 H6 75(2) . . ?
C45 Ti3 H6 131(2) . . ?
C44 Ti3 H6 112(2) . . ?
C43 Ti3 H6 79(2) . . ?
C49 Ti3 H6 138(2) . . ?
C46 Ti3 H6 81(2) . . ?
C50 Ti3 H6 105(2) . . ?
C41 Ti3 H6 106(2) . . ?
C47 Ti3 H8 80(2) . . ?
C48 Ti3 H8 80(2) . . ?
C42 Ti3 H8 96(2) . . ?
C45 Ti3 H8 105(2) . . ?
C44 Ti3 H8 138(2) . . ?
C43 Ti3 H8 131(2) . . ?
C49 Ti3 H8 113(2) . . ?
C46 Ti3 H8 111(2) . . ?
C50 Ti3 H8 135(2) . . ?
C41 Ti3 H8 82(2) . . ?
H6 Ti3 H8 88(3) . . ?
C51 Ti4 C55 35.1(2) . . ?
C51 Ti4 C57 148.0(2) . . ?
C55 Ti4 C57 144.9(2) . . ?
C51 Ti4 C54 57.2(2) . . ?
C55 Ti4 C54 34.1(2) . . ?
C57 Ti4 C54 111.0(2) . . ?
C51 Ti4 C56 133.3(2) . . ?
C55 Ti4 C56 112.0(2) . . ?
C57 Ti4 C56 34.2(2) . . ?
C54 Ti4 C56 79.9(2) . . ?
C51 Ti4 C52 34.4(2) . . ?
C55 Ti4 C52 57.4(2) . . ?
C57 Ti4 C52 113.7(2) . . ?
C54 Ti4 C52 56.7(2) . . ?
C56 Ti4 C52 108.1(2) . . ?
C51 Ti4 C59 152.5(2) . . ?
C55 Ti4 C59 120.8(2) . . ?
C57 Ti4 C59 57.4(2) . . ?
C54 Ti4 C59 111.9(2) . . ?
C56 Ti4 C59 56.7(2) . . ?
C52 Ti4 C59 164.1(2) . . ?
C51 Ti4 C58 135.2(2) . . ?
C55 Ti4 C58 101.0(2) . . ?
C57 Ti4 C58 56.9(2) . . ?
C54 Ti4 C58 80.5(2) . . ?
C56 Ti4 C58 34.0(2) . . ?
C52 Ti4 C58 130.7(2) . . ?
C59 Ti4 C58 33.9(2) . . ?
C51 Ti4 C60 167.6(2) . . ?
C55 Ti4 C60 154.9(2) . . ?
C57 Ti4 C60 35.3(2) . . ?
C54 Ti4 C60 135.1(2) . . ?
C56 Ti4 C60 57.3(2) . . ?
C52 Ti4 C60 144.8(2) . . ?
C59 Ti4 C60 34.2(2) . . ?
C58 Ti4 C60 56.8(2) . . ?
C51 Ti4 C53 57.0(2) . . ?
C55 Ti4 C53 57.3(2) . . ?
C57 Ti4 C53 95.8(2) . . ?
C54 Ti4 C53 34.5(2) . . ?
C56 Ti4 C53 77.6(2) . . ?
C52 Ti4 C53 33.8(2) . . ?
C59 Ti4 C53 130.5(2) . . ?
C58 Ti4 C53 97.0(2) . . ?
C60 Ti4 C53 130.7(2) . . ?
C51 Ti4 H7 87.2(16) . . ?
C55 Ti4 H7 122.1(16) . . ?
C57 Ti4 H7 83.1(16) . . ?
C54 Ti4 H7 133.9(16) . . ?
C56 Ti4 H7 115.3(16) . . ?
C52 Ti4 H7 77.3(16) . . ?
C59 Ti4 H7 112.4(16) . . ?
C58 Ti4 H7 136.8(16) . . ?
C60 Ti4 H7 81.5(16) . . ?
C53 Ti4 H7 103.2(16) . . ?
C51 Ti4 H8 82.9(19) . . ?
C55 Ti4 H8 82.9(19) . . ?
C57 Ti4 H8 126.4(19) . . ?
C54 Ti4 H8 114.4(19) . . ?
C56 Ti4 H8 136.0(19) . . ?
C52 Ti4 H8 114.4(19) . . ?
C59 Ti4 H8 79.8(19) . . ?
C58 Ti4 H8 104.4(19) . . ?
C60 Ti4 H8 91.2(19) . . ?
C53 Ti4 H8 137.8(19) . . ?
H7 Ti4 H8 85(2) . . ?

_refine_diff_density_max         3.734
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.169


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1530369'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_shelx               
;
PROBLEM: Non-Solvent Resd 1  Si   Ueq(max)/Ueq(min) Range        7.4 Ratio
RESPONSE: Result of a partial disorder model for rotation in C(TMS)3 group
;
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference Si1'   --  C2      ..       0.26 Ang.
RESPONSE: Result of a partial disorder model for the Si atoms in the C(TMS)3 group
;
_vrf_PLAT234_shelx_2             
;
PROBLEM: Large Hirshfeld Difference Si1'   --  C4      ..       0.26 Ang.
RESPONSE: Result of a partial disorder model for the Si atoms in the C(TMS)3 group
;
_vrf_PLAT234_shelx_3             
;
PROBLEM: Large Hirshfeld Difference Si1'   --  C6      ..       0.28 Ang.
RESPONSE: Result of a partial disorder model for the Si atoms in the C(TMS)3 group
;
_vrf_PLAT234_shelx_4             
;
PROBLEM: Large Hirshfeld Difference Si2'   --  C7      ..       0.27 Ang.
RESPONSE: Result of a partial disorder model for the Si atoms in the C(TMS)3 group
;
# Added during the CSD deposition process: Tuesday 31 January 2017 12:14 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            (Cp)2Ti(u-H)(u-OTf)Al(H)C(TMS)3
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H39 Al F3 O3 S Si3 Ti'
_chemical_formula_sum            'C21 H39 Al F3 O3 S Si3 Ti'
_chemical_formula_weight         587.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.9334(5)
_cell_length_b                   8.8807(2)
_cell_length_c                   41.2358(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.756(2)
_cell_angle_gamma                90
_cell_volume                     5828.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9488
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      25.18

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   0.7024
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.559
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            127278
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.349
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10668
_reflns_number_gt                7979
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+8.3207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10668
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_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 0.2046(2) 0.7303(4) 0.70710(8) 0.0255(9) Uani 1 1 d . . . . .
C2 C 0.17064(19) 0.4872(4) 0.58571(7) 0.0133(7) Uani 1 1 d . . . . .
C3 C 0.3612(2) 0.4665(4) 0.60576(8) 0.0253(8) Uani 1 1 d . . . A 1
H3A H 0.3503 0.4023 0.6244 0.038 Uiso 1 1 calc R U . A 1
H3B H 0.3596 0.5725 0.6123 0.038 Uiso 1 1 calc R U . A 1
H3C H 0.4167 0.4428 0.5979 0.038 Uiso 1 1 calc R U . A 1
C4 C 0.3133(2) 0.5398(4) 0.53617(8) 0.0309(9) Uani 1 1 d . . . A 1
H4A H 0.3153 0.6476 0.5413 0.046 Uiso 1 1 calc R U . A 1
H4B H 0.2731 0.5225 0.5178 0.046 Uiso 1 1 calc R U . A 1
H4C H 0.3691 0.5055 0.5305 0.046 Uiso 1 1 calc R U . A 1
C5 C 0.2888(2) 0.2270(4) 0.56193(9) 0.0274(9) Uani 1 1 d . . . A 1
H5A H 0.3455 0.2070 0.5549 0.041 Uiso 1 1 calc R U . A 1
H5B H 0.2476 0.2019 0.5443 0.041 Uiso 1 1 calc R U . A 1
H5C H 0.2782 0.1653 0.5810 0.041 Uiso 1 1 calc R U . A 1
C6 C 0.2507(2) 0.8046(4) 0.60083(9) 0.0312(9) Uani 1 1 d . . . B 1
H6A H 0.2374 0.9123 0.6015 0.047 Uiso 1 1 calc R U . B 1
H6B H 0.2978 0.7883 0.5868 0.047 Uiso 1 1 calc R U . B 1
H6C H 0.2661 0.7691 0.6228 0.047 Uiso 1 1 calc R U . B 1
C7 C 0.1299(3) 0.7697(4) 0.54202(8) 0.0291(9) Uani 1 1 d . . . B 1
H7A H 0.1288 0.8801 0.5423 0.044 Uiso 1 1 calc R U . B 1
H7B H 0.0746 0.7315 0.5345 0.044 Uiso 1 1 calc R U . B 1
H7C H 0.1725 0.7351 0.5274 0.044 Uiso 1 1 calc R U . B 1
C8 C 0.0704(2) 0.7654(4) 0.60978(8) 0.0213(8) Uani 1 1 d . . . B 1
H8A H 0.0845 0.7422 0.6326 0.032 Uiso 1 1 calc R U . B 1
H8B H 0.0178 0.7150 0.6029 0.032 Uiso 1 1 calc R U . B 1
H8C H 0.0638 0.8744 0.6071 0.032 Uiso 1 1 calc R U . B 1
C9 C 0.1012(2) 0.3853(4) 0.51625(8) 0.0276(9) Uani 1 1 d . . . C 1
H9A H 0.1556 0.3393 0.5122 0.041 Uiso 1 1 calc R U . C 1
H9B H 0.1002 0.4890 0.5081 0.041 Uiso 1 1 calc R U . C 1
H9C H 0.0563 0.3273 0.5050 0.041 Uiso 1 1 calc R U . C 1
C10 C -0.0225(2) 0.4670(4) 0.56689(8) 0.0258(9) Uani 1 1 d . . . C 1
H10A H -0.0647 0.4086 0.5542 0.039 Uiso 1 1 calc R U . C 1
H10B H -0.0240 0.5720 0.5596 0.039 Uiso 1 1 calc R U . C 1
H10C H -0.0349 0.4628 0.5899 0.039 Uiso 1 1 calc R U . C 1
C11 C 0.0749(2) 0.1868(4) 0.57438(9) 0.0256(8) Uani 1 1 d . . . C 1
H11A H 0.0530 0.1838 0.5962 0.038 Uiso 1 1 calc R U . C 1
H11B H 0.1302 0.1384 0.5747 0.038 Uiso 1 1 calc R U . C 1
H11C H 0.0363 0.1332 0.5592 0.038 Uiso 1 1 calc R U . C 1
C12 C 0.1284(2) 0.1439(4) 0.69649(8) 0.0225(8) Uani 1 1 d . . . . .
H12 H 0.1860 0.1686 0.6948 0.027 Uiso 1 1 calc R U . . .
C13 C 0.0821(2) 0.1545(4) 0.72482(8) 0.0220(8) Uani 1 1 d . . . . .
H13 H 0.1034 0.1863 0.7456 0.026 Uiso 1 1 calc R U . . .
C14 C -0.0004(2) 0.1100(4) 0.71673(9) 0.0260(9) Uani 1 1 d . . . . .
H14 H -0.0453 0.1070 0.7311 0.031 Uiso 1 1 calc R U . . .
C15 C -0.0053(2) 0.0703(4) 0.68368(9) 0.0281(9) Uani 1 1 d . . . . .
H15 H -0.0541 0.0359 0.6718 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0739(3) 0.0902(4) 0.67133(9) 0.0283(9) Uani 1 1 d . . . . .
H16 H 0.0884 0.0709 0.6497 0.034 Uiso 1 1 calc R U . . .
C17 C -0.0411(2) 0.5617(4) 0.70011(10) 0.0308(9) Uani 1 1 d . . . . .
H17 H -0.0113 0.6429 0.7103 0.037 Uiso 1 1 calc R U . . .
C18 C -0.0800(2) 0.4449(4) 0.71582(8) 0.0272(9) Uani 1 1 d . . . . .
H18 H -0.0805 0.4310 0.7387 0.033 Uiso 1 1 calc R U . . .
C19 C -0.1184(2) 0.3511(4) 0.69221(9) 0.0265(9) Uani 1 1 d . . . . .
H19 H -0.1506 0.2635 0.6962 0.032 Uiso 1 1 calc R U . . .
C20 C -0.1009(2) 0.4094(4) 0.66171(8) 0.0280(9) Uani 1 1 d . . . . .
H20 H -0.1183 0.3678 0.6412 0.034 Uiso 1 1 calc R U . . .
C21 C -0.0533(2) 0.5395(4) 0.66685(9) 0.0311(10) Uani 1 1 d . . . . .
H21 H -0.0327 0.6024 0.6504 0.037 Uiso 1 1 calc R U . . .
C22 C 0.7110(2) 0.7491(4) 0.70323(9) 0.0262(9) Uani 1 1 d . . . . .
C23 C 0.67040(19) 1.0013(3) 0.58350(7) 0.0122(7) Uani 1 1 d . . . . .
C24 C 0.8136(2) 0.9257(5) 0.53609(9) 0.0335(10) Uani 1 1 d . . . D 1
H24A H 0.8101 1.0275 0.5269 0.050 Uiso 1 1 calc R U . D 1
H24B H 0.7762 0.8584 0.5233 0.050 Uiso 1 1 calc R U . D 1
H24C H 0.8715 0.8889 0.5355 0.050 Uiso 1 1 calc R U . D 1
C25 C 0.8608(2) 1.0487(4) 0.60224(8) 0.0255(8) Uani 1 1 d . . . D 1
H25A H 0.9167 1.0038 0.6007 0.038 Uiso 1 1 calc R U . D 1
H25B H 0.8468 1.0541 0.6251 0.038 Uiso 1 1 calc R U . D 1
H25C H 0.8607 1.1504 0.5930 0.038 Uiso 1 1 calc R U . D 1
C26 C 0.7973(2) 0.7341(4) 0.59611(10) 0.0359(10) Uani 1 1 d . . . D 1
H26A H 0.8568 0.7070 0.5956 0.054 Uiso 1 1 calc R U . D 1
H26B H 0.7636 0.6623 0.5829 0.054 Uiso 1 1 calc R U . D 1
H26C H 0.7799 0.7310 0.6186 0.054 Uiso 1 1 calc R U . D 1
C27 C 0.7396(2) 1.3036(4) 0.55495(9) 0.0324(9) Uani 1 1 d . . . E 1
H27A H 0.7873 1.2515 0.5458 0.049 Uiso 1 1 calc R U . E 1
H27B H 0.7554 1.3381 0.5770 0.049 Uiso 1 1 calc R U . E 1
H27C H 0.7238 1.3903 0.5413 0.049 Uiso 1 1 calc R U . E 1
C28 C 0.6150(2) 1.1198(4) 0.51358(8) 0.0268(9) Uani 1 1 d . . . E 1
H28A H 0.6002 1.2115 0.5014 0.040 Uiso 1 1 calc R U . E 1
H28B H 0.5662 1.0527 0.5136 0.040 Uiso 1 1 calc R U . E 1
H28C H 0.6615 1.0687 0.5034 0.040 Uiso 1 1 calc R U . E 1
C29 C 0.5616(2) 1.2888(4) 0.57207(9) 0.0273(9) Uani 1 1 d . . . E 1
H29A H 0.5496 1.3727 0.5571 0.041 Uiso 1 1 calc R U . E 1
H29B H 0.5789 1.3284 0.5935 0.041 Uiso 1 1 calc R U . E 1
H29C H 0.5109 1.2272 0.5738 0.041 Uiso 1 1 calc R U . E 1
C30 C 0.6069(3) 0.7348(4) 0.53811(8) 0.0303(9) Uani 1 1 d . . . F 1
H30A H 0.6067 0.8021 0.5193 0.045 Uiso 1 1 calc R U . F 1
H30B H 0.5617 0.6606 0.5350 0.045 Uiso 1 1 calc R U . F 1
H30C H 0.6611 0.6826 0.5404 0.045 Uiso 1 1 calc R U . F 1
C31 C 0.4801(2) 0.9262(4) 0.57154(9) 0.0287(9) Uani 1 1 d . . . F 1
H31A H 0.4678 0.9824 0.5912 0.043 Uiso 1 1 calc R U . F 1
H31B H 0.4399 0.8433 0.5685 0.043 Uiso 1 1 calc R U . F 1
H31C H 0.4754 0.9937 0.5527 0.043 Uiso 1 1 calc R U . F 1
C32 C 0.5885(2) 0.7080(4) 0.60977(8) 0.0259(8) Uani 1 1 d . . . F 1
H32A H 0.6386 0.6442 0.6095 0.039 Uiso 1 1 calc R U . F 1
H32B H 0.5381 0.6451 0.6071 0.039 Uiso 1 1 calc R U . F 1
H32C H 0.5878 0.7616 0.6305 0.039 Uiso 1 1 calc R U . F 1
C33 C 0.4449(2) 0.9344(4) 0.66284(8) 0.0239(8) Uani 1 1 d . . . . .
H33 H 0.4655 0.8752 0.6458 0.029 Uiso 1 1 calc R U . . .
C34 C 0.4575(2) 0.9056(4) 0.69616(9) 0.0238(8) Uani 1 1 d . . . . .
H34 H 0.4872 0.8223 0.7055 0.029 Uiso 1 1 calc R U . . .
C35 C 0.4191(2) 1.0198(4) 0.71313(8) 0.0237(8) Uani 1 1 d . . . . .
H35 H 0.4196 1.0303 0.7361 0.028 Uiso 1 1 calc R U . . .
C36 C 0.3796(2) 1.1169(4) 0.69021(8) 0.0227(8) Uani 1 1 d . . . . .
H36 H 0.3470 1.2029 0.6950 0.027 Uiso 1 1 calc R U . . .
C37 C 0.3965(2) 1.0656(4) 0.65910(8) 0.0242(8) Uani 1 1 d . . . . .
H37 H 0.3784 1.1113 0.6391 0.029 Uiso 1 1 calc R U . . .
C38 C 0.5822(2) 1.3116(4) 0.72350(8) 0.0206(8) Uani 1 1 d . . . . .
H38 H 0.6064 1.2760 0.7436 0.025 Uiso 1 1 calc R U . . .
C39 C 0.4989(2) 1.3543(4) 0.71741(8) 0.0227(8) Uani 1 1 d . . . . .
H39 H 0.4560 1.3520 0.7326 0.027 Uiso 1 1 calc R U . . .
C40 C 0.4888(2) 1.4016(4) 0.68483(8) 0.0251(8) Uani 1 1 d . . . . .
H40 H 0.4383 1.4371 0.6743 0.030 Uiso 1 1 calc R U . . .
C41 C 0.5662(2) 1.3870(4) 0.67072(8) 0.0240(8) Uani 1 1 d . . . . .
H41 H 0.5777 1.4109 0.6489 0.029 Uiso 1 1 calc R U . . .
C42 C 0.6241(2) 1.3308(4) 0.69440(8) 0.0203(8) Uani 1 1 d . . . . .
H42 H 0.6816 1.3094 0.6914 0.024 Uiso 1 1 calc R U . . .
O1 O 0.13365(13) 0.4691(2) 0.70644(5) 0.0166(5) Uani 1 1 d . . . . .
O2 O 0.20991(13) 0.5436(3) 0.65972(5) 0.0179(5) Uani 1 1 d . . . . .
O3 O 0.28808(14) 0.4773(3) 0.71011(5) 0.0271(6) Uani 1 1 d . . . . .
O4 O 0.63130(14) 1.0016(2) 0.70400(5) 0.0179(5) Uani 1 1 d . . . . .
O5 O 0.71321(13) 0.9478(3) 0.65763(5) 0.0176(5) Uani 1 1 d . . . . .
O6 O 0.78481(15) 1.0090(3) 0.70949(5) 0.0305(6) Uani 1 1 d . . . . .
F1 F 0.26482(15) 0.8084(3) 0.69479(6) 0.0474(7) Uani 1 1 d . . . . .
F2 F 0.21152(15) 0.7409(2) 0.73917(5) 0.0403(6) Uani 1 1 d . . . . .
F3 F 0.13092(14) 0.7859(2) 0.69704(6) 0.0390(6) Uani 1 1 d . . . . .
F4 F 0.77290(17) 0.6798(3) 0.69035(6) 0.0598(8) Uani 1 1 d . . . . .
F5 F 0.63882(16) 0.6883(2) 0.69247(6) 0.0455(6) Uani 1 1 d . . . . .
F6 F 0.71688(14) 0.7325(2) 0.73506(5) 0.0393(6) Uani 1 1 d . . . . .
Al1 Al 0.16723(6) 0.40104(11) 0.62967(2) 0.0138(2) Uani 1 1 d . . . . .
Al2 Al 0.66606(6) 1.08666(11) 0.62758(2) 0.0140(2) Uani 1 1 d . . . . .
Si1 Si 0.27902(6) 0.43183(12) 0.57261(2) 0.0141(3) Uani 0.914(3) 1 d . . P A 1
Si2 Si 0.15640(7) 0.69765(11) 0.58435(2) 0.0128(3) Uani 0.914(3) 1 d . . P B 1
Si3 Si 0.08473(7) 0.38603(11) 0.56114(2) 0.0121(3) Uani 0.914(3) 1 d . . P C 1
Si4 Si 0.78099(6) 0.92981(13) 0.57926(2) 0.0146(3) Uani 0.883(3) 1 d . . P D 1
Si5 Si 0.64796(7) 1.17062(11) 0.55637(2) 0.0127(3) Uani 0.883(3) 1 d . . P E 1
Si6 Si 0.59017(7) 0.84789(11) 0.57572(2) 0.0129(3) Uani 0.883(3) 1 d . . P F 1
Ti1 Ti 0.02690(4) 0.33111(6) 0.68686(2) 0.01349(16) Uani 1 1 d . . . . .
Ti2 Ti 0.52444(4) 1.14079(6) 0.68490(2) 0.01305(16) Uani 1 1 d . . . . .
S1 S 0.21125(5) 0.53239(9) 0.69564(2) 0.0150(2) Uani 1 1 d . . . . .
S2 S 0.71124(5) 0.94941(9) 0.69355(2) 0.0152(2) Uani 1 1 d . . . . .
Si5' Si 0.5843(9) 1.1016(18) 0.5605(3) 0.066(4) Uani 0.117(3) 1 d . . P D 2
Si4' Si 0.7805(10) 1.0644(18) 0.5714(3) 0.072(5) Uani 0.117(3) 1 d . . P D 2
Si6' Si 0.6632(10) 0.7946(17) 0.5835(4) 0.074(5) Uani 0.117(3) 1 d . . P D 2
Si2' Si 0.0912(16) 0.651(3) 0.5763(6) 0.086(8) Uani 0.086(3) 1 d . . P A 2
Si3' Si 0.1507(14) 0.331(2) 0.5571(5) 0.074(7) Uani 0.086(3) 1 d . . P A 2
Si1' Si 0.2797(14) 0.573(3) 0.5807(6) 0.089(8) Uani 0.086(3) 1 d . . P A 2
H1 H 0.073(2) 0.378(4) 0.6458(8) 0.030(10) Uiso 1 1 d . . . . .
H2 H 0.2190(18) 0.251(3) 0.6369(7) 0.008(8) Uiso 1 1 d . . . . .
H22 H 0.5732(18) 1.105(3) 0.6432(7) 0.011(8) Uiso 1 1 d . . . . .
H23 H 0.7139(18) 1.242(3) 0.6333(7) 0.010(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F1 1.306(4) . ?
C1 F3 1.321(4) . ?
C1 F2 1.325(4) . ?
C1 S1 1.825(4) . ?
C2 Si3' 1.84(2) . ?
C2 Si2 1.884(3) . ?
C2 Si3 1.890(3) . ?
C2 Si1 1.899(3) . ?
C2 Si1' 1.92(2) . ?
C2 Si2' 1.96(2) . ?
C2 Al1 1.971(3) . ?
C3 Si1 1.872(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si1 1.886(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si1 1.880(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si2 1.877(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.888(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.865(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si3 1.882(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si3 1.880(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si3 1.861(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C16 1.404(5) . ?
C12 C13 1.414(5) . ?
C12 Ti1 2.340(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(5) . ?
C13 Ti1 2.356(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(5) . ?
C14 Ti1 2.370(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(5) . ?
C15 Ti1 2.374(3) . ?
C15 H15 0.9500 . ?
C16 Ti1 2.365(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 C21 1.390(5) . ?
C17 Ti1 2.392(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(5) . ?
C18 Ti1 2.355(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(5) . ?
C19 Ti1 2.343(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(5) . ?
C20 Ti1 2.345(3) . ?
C20 H20 0.9500 . ?
C21 Ti1 2.374(4) . ?
C21 H21 0.9500 . ?
C22 F4 1.298(4) . ?
C22 F6 1.320(4) . ?
C22 F5 1.327(4) . ?
C22 S2 1.823(4) . ?
C23 Si6' 1.839(15) . ?
C23 Si5' 1.857(14) . ?
C23 Si6 1.885(3) . ?
C23 Si4 1.889(3) . ?
C23 Si5 1.898(3) . ?
C23 Si4' 1.929(15) . ?
C23 Al2 1.973(3) . ?
C24 Si4 1.879(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si4 1.875(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si4 1.885(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si5 1.880(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si5 1.872(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si5 1.871(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si6 1.878(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si6 1.887(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si6 1.876(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C37 1.402(5) . ?
C33 C34 1.403(5) . ?
C33 Ti2 2.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(5) . ?
C34 Ti2 2.401(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.406(5) . ?
C35 Ti2 2.348(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(5) . ?
C36 Ti2 2.338(3) . ?
C36 H36 0.9500 . ?
C37 Ti2 2.351(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(5) . ?
C38 C42 1.412(5) . ?
C38 Ti2 2.354(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.409(5) . ?
C39 Ti2 2.369(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(5) . ?
C40 Ti2 2.384(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.402(5) . ?
C41 Ti2 2.367(3) . ?
C41 H41 0.9500 . ?
C42 Ti2 2.337(3) . ?
C42 H42 0.9500 . ?
O1 S1 1.448(2) . ?
O1 Ti1 2.217(2) . ?
O2 S1 1.484(2) . ?
O2 Al1 1.876(2) . ?
O3 S1 1.422(2) . ?
O4 S2 1.441(2) . ?
O4 Ti2 2.218(2) . ?
O5 S2 1.483(2) . ?
O5 Al2 1.879(2) . ?
O6 S2 1.418(2) . ?
Al1 H1 1.68(3) . ?
Al1 H2 1.59(3) . ?
Al2 H22 1.65(3) . ?
Al2 H23 1.59(3) . ?
Ti1 H1 1.93(3) . ?
Ti2 H22 1.95(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
F1 C1 F3 109.8(3) . . ?
F1 C1 F2 108.8(3) . . ?
F3 C1 F2 108.5(3) . . ?
F1 C1 S1 110.9(3) . . ?
F3 C1 S1 109.9(2) . . ?
F2 C1 S1 108.9(2) . . ?
Si2 C2 Si3 111.87(16) . . ?
Si2 C2 Si1 110.99(16) . . ?
Si3 C2 Si1 111.70(16) . . ?
Si3' C2 Si1' 111.2(10) . . ?
Si3' C2 Si2' 110.1(10) . . ?
Si1' C2 Si2' 105.2(11) . . ?
Si3' C2 Al1 106.6(6) . . ?
Si2 C2 Al1 113.83(15) . . ?
Si3 C2 Al1 104.92(15) . . ?
Si1 C2 Al1 103.11(15) . . ?
Si1' C2 Al1 108.6(7) . . ?
Si2' C2 Al1 115.2(7) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C12 C13 107.7(3) . . ?
C16 C12 Ti1 73.6(2) . . ?
C13 C12 Ti1 73.10(19) . . ?
C16 C12 H12 126.1 . . ?
C13 C12 H12 126.1 . . ?
Ti1 C12 H12 119.1 . . ?
C14 C13 C12 107.8(3) . . ?
C14 C13 Ti1 73.32(19) . . ?
C12 C13 Ti1 71.86(19) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
Ti1 C13 H13 120.5 . . ?
C13 C14 C15 108.0(3) . . ?
C13 C14 Ti1 72.26(19) . . ?
C15 C14 Ti1 72.95(19) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
Ti1 C14 H14 120.6 . . ?
C16 C15 C14 108.3(3) . . ?
C16 C15 Ti1 72.5(2) . . ?
C14 C15 Ti1 72.6(2) . . ?
C16 C15 H15 125.9 . . ?
C14 C15 H15 125.9 . . ?
Ti1 C15 H15 120.8 . . ?
C15 C16 C12 108.2(3) . . ?
C15 C16 Ti1 73.3(2) . . ?
C12 C16 Ti1 71.67(19) . . ?
C15 C16 H16 125.9 . . ?
C12 C16 H16 125.9 . . ?
Ti1 C16 H16 120.9 . . ?
C18 C17 C21 108.1(3) . . ?
C18 C17 Ti1 71.6(2) . . ?
C21 C17 Ti1 72.3(2) . . ?
C18 C17 H17 125.9 . . ?
C21 C17 H17 125.9 . . ?
Ti1 C17 H17 121.9 . . ?
C17 C18 C19 108.1(3) . . ?
C17 C18 Ti1 74.5(2) . . ?
C19 C18 Ti1 72.2(2) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
Ti1 C18 H18 119.2 . . ?
C18 C19 C20 107.8(3) . . ?
C18 C19 Ti1 73.1(2) . . ?
C20 C19 Ti1 72.7(2) . . ?
C18 C19 H19 126.1 . . ?
C20 C19 H19 126.1 . . ?
Ti1 C19 H19 119.9 . . ?
C21 C20 C19 107.5(3) . . ?
C21 C20 Ti1 74.0(2) . . ?
C19 C20 Ti1 72.5(2) . . ?
C21 C20 H20 126.3 . . ?
C19 C20 H20 126.3 . . ?
Ti1 C20 H20 119.2 . . ?
C17 C21 C20 108.5(3) . . ?
C17 C21 Ti1 73.8(2) . . ?
C20 C21 Ti1 71.7(2) . . ?
C17 C21 H21 125.7 . . ?
C20 C21 H21 125.7 . . ?
Ti1 C21 H21 120.5 . . ?
F4 C22 F6 109.6(3) . . ?
F4 C22 F5 109.5(3) . . ?
F6 C22 F5 107.8(3) . . ?
F4 C22 S2 111.3(3) . . ?
F6 C22 S2 109.0(3) . . ?
F5 C22 S2 109.5(2) . . ?
Si6' C23 Si5' 115.7(7) . . ?
Si6 C23 Si4 111.66(16) . . ?
Si6 C23 Si5 111.42(16) . . ?
Si4 C23 Si5 111.21(16) . . ?
Si6' C23 Si4' 110.3(7) . . ?
Si5' C23 Si4' 112.8(7) . . ?
Si6' C23 Al2 112.3(5) . . ?
Si5' C23 Al2 103.2(5) . . ?
Si6 C23 Al2 112.40(15) . . ?
Si4 C23 Al2 106.77(15) . . ?
Si5 C23 Al2 102.99(15) . . ?
Si4' C23 Al2 101.5(4) . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si5 C27 H27A 109.5 . . ?
Si5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si5 C28 H28A 109.5 . . ?
Si5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si6 C30 H30A 109.5 . . ?
Si6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 C33 C34 108.2(3) . . ?
C37 C33 Ti2 71.5(2) . . ?
C34 C33 Ti2 73.6(2) . . ?
C37 C33 H33 125.9 . . ?
C34 C33 H33 125.9 . . ?
Ti2 C33 H33 120.7 . . ?
C35 C34 C33 108.3(3) . . ?
C35 C34 Ti2 70.9(2) . . ?
C33 C34 Ti2 72.30(19) . . ?
C35 C34 H34 125.9 . . ?
C33 C34 H34 125.9 . . ?
Ti2 C34 H34 122.6 . . ?
C34 C35 C36 107.6(3) . . ?
C34 C35 Ti2 75.07(19) . . ?
C36 C35 Ti2 72.17(19) . . ?
C34 C35 H35 126.2 . . ?
C36 C35 H35 126.2 . . ?
Ti2 C35 H35 118.5 . . ?
C37 C36 C35 108.5(3) . . ?
C37 C36 Ti2 73.1(2) . . ?
C35 C36 Ti2 72.92(19) . . ?
C37 C36 H36 125.8 . . ?
C35 C36 H36 125.8 . . ?
Ti2 C36 H36 120.0 . . ?
C36 C37 C33 107.4(3) . . ?
C36 C37 Ti2 72.13(19) . . ?
C33 C37 Ti2 74.1(2) . . ?
C36 C37 H37 126.3 . . ?
C33 C37 H37 126.3 . . ?
Ti2 C37 H37 119.4 . . ?
C39 C38 C42 107.4(3) . . ?
C39 C38 Ti2 73.44(19) . . ?
C42 C38 Ti2 71.85(19) . . ?
C39 C38 H38 126.3 . . ?
C42 C38 H38 126.3 . . ?
Ti2 C38 H38 120.3 . . ?
C38 C39 C40 108.5(3) . . ?
C38 C39 Ti2 72.28(19) . . ?
C40 C39 Ti2 73.36(19) . . ?
C38 C39 H39 125.8 . . ?
C40 C39 H39 125.8 . . ?
Ti2 C39 H39 120.4 . . ?
C41 C40 C39 107.9(3) . . ?
C41 C40 Ti2 72.3(2) . . ?
C39 C40 Ti2 72.1(2) . . ?
C41 C40 H40 126.0 . . ?
C39 C40 H40 126.0 . . ?
Ti2 C40 H40 121.3 . . ?
C40 C41 C42 107.9(3) . . ?
C40 C41 Ti2 73.6(2) . . ?
C42 C41 Ti2 71.50(19) . . ?
C40 C41 H41 126.1 . . ?
C42 C41 H41 126.1 . . ?
Ti2 C41 H41 120.6 . . ?
C41 C42 C38 108.3(3) . . ?
C41 C42 Ti2 73.8(2) . . ?
C38 C42 Ti2 73.13(19) . . ?
C41 C42 H42 125.9 . . ?
C38 C42 H42 125.9 . . ?
Ti2 C42 H42 119.0 . . ?
S1 O1 Ti1 138.96(13) . . ?
S1 O2 Al1 126.99(14) . . ?
S2 O4 Ti2 138.40(13) . . ?
S2 O5 Al2 128.72(14) . . ?
O2 Al1 C2 108.70(12) . . ?
O2 Al1 H1 96.9(12) . . ?
C2 Al1 H1 118.4(12) . . ?
O2 Al1 H2 106.0(10) . . ?
C2 Al1 H2 117.4(10) . . ?
H1 Al1 H2 106.8(15) . . ?
O5 Al2 C23 108.96(12) . . ?
O5 Al2 H22 98.4(10) . . ?
C23 Al2 H22 118.0(10) . . ?
O5 Al2 H23 107.4(10) . . ?
C23 Al2 H23 115.6(10) . . ?
H22 Al2 H23 106.8(14) . . ?
C3 Si1 C5 105.52(17) . . ?
C3 Si1 C4 106.22(17) . . ?
C5 Si1 C4 105.96(17) . . ?
C3 Si1 C2 111.32(15) . . ?
C5 Si1 C2 113.80(16) . . ?
C4 Si1 C2 113.39(15) . . ?
C8 Si2 C6 103.30(17) . . ?
C8 Si2 C2 113.20(15) . . ?
C6 Si2 C2 113.47(16) . . ?
C8 Si2 C7 105.83(16) . . ?
C6 Si2 C7 107.63(17) . . ?
C2 Si2 C7 112.68(15) . . ?
C11 Si3 C10 103.72(17) . . ?
C11 Si3 C9 107.64(17) . . ?
C10 Si3 C9 107.21(16) . . ?
C11 Si3 C2 111.32(15) . . ?
C10 Si3 C2 112.94(15) . . ?
C9 Si3 C2 113.40(16) . . ?
C25 Si4 C24 106.15(17) . . ?
C25 Si4 C26 104.79(17) . . ?
C24 Si4 C26 106.96(18) . . ?
C25 Si4 C23 112.15(15) . . ?
C24 Si4 C23 113.33(16) . . ?
C26 Si4 C23 112.85(17) . . ?
C29 Si5 C28 106.49(17) . . ?
C29 Si5 C27 104.11(18) . . ?
C28 Si5 C27 107.74(17) . . ?
C29 Si5 C23 111.17(15) . . ?
C28 Si5 C23 113.65(15) . . ?
C27 Si5 C23 113.04(16) . . ?
C32 Si6 C30 105.76(17) . . ?
C32 Si6 C23 112.65(15) . . ?
C30 Si6 C23 113.91(16) . . ?
C32 Si6 C31 105.41(17) . . ?
C30 Si6 C31 106.87(17) . . ?
C23 Si6 C31 111.64(16) . . ?
O1 Ti1 C12 79.57(11) . . ?
O1 Ti1 C19 131.93(11) . . ?
C12 Ti1 C19 135.70(13) . . ?
O1 Ti1 C20 129.17(12) . . ?
C12 Ti1 C20 149.75(13) . . ?
C19 Ti1 C20 34.77(12) . . ?
O1 Ti1 C18 98.00(11) . . ?
C12 Ti1 C18 136.87(12) . . ?
C19 Ti1 C18 34.67(12) . . ?
C20 Ti1 C18 57.54(12) . . ?
O1 Ti1 C13 82.54(10) . . ?
C12 Ti1 C13 35.04(12) . . ?
C19 Ti1 C13 109.09(13) . . ?
C20 Ti1 C13 141.24(13) . . ?
C18 Ti1 C13 101.83(12) . . ?
O1 Ti1 C16 110.57(12) . . ?
C12 Ti1 C16 34.72(12) . . ?
C19 Ti1 C16 114.90(14) . . ?
C20 Ti1 C16 115.33(14) . . ?
C18 Ti1 C16 140.50(14) . . ?
C13 Ti1 C16 57.64(12) . . ?
O1 Ti1 C14 115.18(11) . . ?
C12 Ti1 C14 57.69(12) . . ?
C19 Ti1 C14 78.87(13) . . ?
C20 Ti1 C14 107.37(13) . . ?
C18 Ti1 C14 86.38(13) . . ?
C13 Ti1 C14 34.42(12) . . ?
C16 Ti1 C14 57.27(13) . . ?
O1 Ti1 C21 94.98(12) . . ?
C12 Ti1 C21 165.67(12) . . ?
C19 Ti1 C21 57.03(13) . . ?
C20 Ti1 C21 34.29(13) . . ?
C18 Ti1 C21 56.72(12) . . ?
C13 Ti1 C21 158.01(12) . . ?
C16 Ti1 C21 141.53(13) . . ?
C14 Ti1 C21 135.83(13) . . ?
O1 Ti1 C15 135.98(11) . . ?
C12 Ti1 C15 57.45(13) . . ?
C19 Ti1 C15 82.38(14) . . ?
C20 Ti1 C15 94.83(14) . . ?
C18 Ti1 C15 106.69(14) . . ?
C13 Ti1 C15 57.34(12) . . ?
C16 Ti1 C15 34.20(13) . . ?
C14 Ti1 C15 34.49(12) . . ?
C21 Ti1 C15 129.03(14) . . ?
O1 Ti1 C17 77.99(11) . . ?
C12 Ti1 C17 152.43(13) . . ?
C19 Ti1 C17 56.84(13) . . ?
C20 Ti1 C17 56.91(13) . . ?
C18 Ti1 C17 33.91(13) . . ?
C13 Ti1 C17 125.23(13) . . ?
C16 Ti1 C17 171.44(14) . . ?
C14 Ti1 C17 119.62(13) . . ?
C21 Ti1 C17 33.90(13) . . ?
C15 Ti1 C17 138.46(14) . . ?
O1 Ti1 H1 83.0(10) . . ?
C12 Ti1 H1 90.7(10) . . ?
C19 Ti1 H1 119.3(10) . . ?
C20 Ti1 H1 84.8(10) . . ?
C18 Ti1 H1 132.1(10) . . ?
C13 Ti1 H1 125.6(10) . . ?
C16 Ti1 H1 79.6(10) . . ?
C14 Ti1 H1 136.5(10) . . ?
C21 Ti1 H1 75.4(10) . . ?
C15 Ti1 H1 104.8(10) . . ?
C17 Ti1 H1 102.2(10) . . ?
O4 Ti2 C42 80.74(11) . . ?
O4 Ti2 C36 131.34(11) . . ?
C42 Ti2 C36 135.68(12) . . ?
O4 Ti2 C35 97.10(11) . . ?
C42 Ti2 C35 138.01(12) . . ?
C36 Ti2 C35 34.92(12) . . ?
O4 Ti2 C37 129.55(11) . . ?
C42 Ti2 C37 148.04(13) . . ?
C36 Ti2 C37 34.72(12) . . ?
C35 Ti2 C37 57.95(12) . . ?
O4 Ti2 C38 81.40(10) . . ?
C42 Ti2 C38 35.02(11) . . ?
C36 Ti2 C38 110.52(12) . . ?
C35 Ti2 C38 103.00(12) . . ?
C37 Ti2 C38 142.31(12) . . ?
O4 Ti2 C41 112.47(11) . . ?
C42 Ti2 C41 34.67(12) . . ?
C36 Ti2 C41 113.43(13) . . ?
C35 Ti2 C41 139.60(13) . . ?
C37 Ti2 C41 113.51(13) . . ?
C38 Ti2 C41 57.75(12) . . ?
O4 Ti2 C39 113.27(11) . . ?
C42 Ti2 C39 57.39(12) . . ?
C36 Ti2 C39 79.76(12) . . ?
C35 Ti2 C39 86.52(13) . . ?
C37 Ti2 C39 108.32(13) . . ?
C38 Ti2 C39 34.28(12) . . ?
C41 Ti2 C39 57.22(12) . . ?
O4 Ti2 C33 95.29(11) . . ?
C42 Ti2 C33 164.50(12) . . ?
C36 Ti2 C33 57.10(12) . . ?
C35 Ti2 C33 57.16(12) . . ?
C37 Ti2 C33 34.43(12) . . ?
C38 Ti2 C33 159.53(12) . . ?
C41 Ti2 C33 140.06(12) . . ?
C39 Ti2 C33 136.77(12) . . ?
O4 Ti2 C40 136.08(11) . . ?
C42 Ti2 C40 57.22(12) . . ?
C36 Ti2 C40 81.51(13) . . ?
C35 Ti2 C40 105.63(13) . . ?
C37 Ti2 C40 94.26(13) . . ?
C38 Ti2 C40 57.32(12) . . ?
C41 Ti2 C40 34.14(12) . . ?
C39 Ti2 C40 34.49(12) . . ?
C33 Ti2 C40 128.62(13) . . ?
O4 Ti2 C34 77.69(10) . . ?
C42 Ti2 C34 154.19(12) . . ?
C36 Ti2 C34 56.87(12) . . ?
C35 Ti2 C34 34.03(12) . . ?
C37 Ti2 C34 57.10(12) . . ?
C38 Ti2 C34 126.34(12) . . ?
C41 Ti2 C34 169.84(13) . . ?
C39 Ti2 C34 119.79(12) . . ?
C33 Ti2 C34 34.10(12) . . ?
C40 Ti2 C34 137.52(13) . . ?
O4 Ti2 H22 83.7(9) . . ?
C42 Ti2 H22 88.2(9) . . ?
C36 Ti2 H22 120.4(9) . . ?
C35 Ti2 H22 133.5(9) . . ?
C37 Ti2 H22 85.9(9) . . ?
C38 Ti2 H22 122.8(9) . . ?
C41 Ti2 H22 78.6(9) . . ?
C39 Ti2 H22 135.8(9) . . ?
C33 Ti2 H22 76.5(9) . . ?
C40 Ti2 H22 105.2(9) . . ?
C34 Ti2 H22 103.3(9) . . ?
O3 S1 O1 117.89(14) . . ?
O3 S1 O2 114.36(14) . . ?
O1 S1 O2 111.19(13) . . ?
O3 S1 C1 106.41(17) . . ?
O1 S1 C1 103.49(15) . . ?
O2 S1 C1 101.29(15) . . ?
O6 S2 O4 117.65(15) . . ?
O6 S2 O5 114.17(14) . . ?
O4 S2 O5 111.30(13) . . ?
O6 S2 C22 105.86(17) . . ?
O4 S2 C22 103.73(16) . . ?
O5 S2 C22 102.10(15) . . ?

_refine_diff_density_max         0.616
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.092


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1530367'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-05-17 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         'C30 H56 Al N2 O3 Si3 Ti'
_chemical_formula_sum            'C30 H56 Al N2 O3 Si3 Ti'
_chemical_formula_weight         651.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0076 0.0040 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0133 0.0074 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Al Al 0.0753 0.0619 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Si Si 0.0959 0.0846 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Ti Ti 0.3060 0.5274 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   12.528(7)
_cell_length_b                   18.992(10)
_cell_length_c                   15.352(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3653(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36396
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      30.17

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.468
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'phi and omega shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            36396
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         30.173
_diffrn_reflns_theta_full        27.710
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8342
_reflns_number_gt                7730
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.37A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.37A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+0.3589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3467 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8342
_refine_ls_number_parameters     376
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_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 0.6690(2) 0.53664(15) 0.39993(18) 0.0234(6) Uani 1 1 d . . . . .
H1 H 0.6859 0.5824 0.3791 0.028 Uiso 1 1 calc R U . . .
C2 C 0.7348(2) 0.49391(16) 0.45186(19) 0.0246(6) Uani 1 1 d . . . . .
H2 H 0.8050 0.5051 0.4706 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6787(2) 0.43178(15) 0.47130(19) 0.0253(6) Uani 1 1 d . . . . .
H3 H 0.7034 0.3943 0.5069 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5792(2) 0.43514(14) 0.42844(19) 0.0220(5) Uani 1 1 d . . . . .
H4 H 0.5255 0.3998 0.4294 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5733(2) 0.49939(15) 0.38423(17) 0.0209(5) Uani 1 1 d . . . . .
H5 H 0.5152 0.5152 0.3497 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7120(2) 0.59928(14) 0.61223(18) 0.0213(6) Uani 1 1 d . . . . .
H6 H 0.7632 0.6256 0.5802 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7253(2) 0.53077(14) 0.64360(17) 0.0198(5) Uani 1 1 d . . . . .
H7 H 0.7878 0.5029 0.6377 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6302(2) 0.50999(14) 0.68562(16) 0.0190(5) Uani 1 1 d . . . . .
H8 H 0.6165 0.4653 0.7111 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5590(2) 0.56770(14) 0.68301(16) 0.0186(5) Uani 1 1 d . . . . .
H9 H 0.4897 0.5692 0.7081 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6088(2) 0.62248(13) 0.63665(17) 0.0203(5) Uani 1 1 d . . . . .
H10 H 0.5786 0.6672 0.6240 0.024 Uiso 1 1 calc R U . . .
C11 C 0.19787(19) 0.58416(11) 0.50383(16) 0.0129(5) Uani 1 1 d . . . . .
C12 C 0.3688(2) 0.66114(14) 0.38860(19) 0.0231(6) Uani 1 1 d . . . . .
H12A H 0.3865 0.7080 0.3660 0.035 Uiso 1 1 calc R U . . .
H12B H 0.3386 0.6324 0.3417 0.035 Uiso 1 1 calc R U . . .
H12C H 0.4337 0.6386 0.4109 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3470(2) 0.70373(14) 0.57418(19) 0.0241(6) Uani 1 1 d . . . . .
H13A H 0.2981 0.7178 0.6209 0.036 Uiso 1 1 calc R U . . .
H13B H 0.3894 0.7445 0.5558 0.036 Uiso 1 1 calc R U . . .
H13C H 0.3948 0.6667 0.5955 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1768(2) 0.74418(14) 0.44787(18) 0.0230(6) Uani 1 1 d . . . . .
H14A H 0.1234 0.7512 0.4938 0.035 Uiso 1 1 calc R U . . .
H14B H 0.1407 0.7326 0.3931 0.035 Uiso 1 1 calc R U . . .
H14C H 0.2185 0.7874 0.4404 0.035 Uiso 1 1 calc R U . . .
C15 C 0.0737(2) 0.66450(16) 0.6535(2) 0.0297(7) Uani 1 1 d . . . . .
H15A H 0.0488 0.6593 0.7136 0.045 Uiso 1 1 calc R U . . .
H15B H 0.0125 0.6734 0.6152 0.045 Uiso 1 1 calc R U . . .
H15C H 0.1236 0.7041 0.6499 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2485(2) 0.56439(16) 0.70240(18) 0.0265(6) Uani 1 1 d . . . . .
H16A H 0.3004 0.6030 0.7019 0.040 Uiso 1 1 calc R U . . .
H16B H 0.2848 0.5200 0.6891 0.040 Uiso 1 1 calc R U . . .
H16C H 0.2153 0.5613 0.7601 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0429(3) 0.50954(18) 0.6343(2) 0.0373(8) Uani 1 1 d . . . . .
H17A H 0.0172 0.5104 0.6946 0.056 Uiso 1 1 calc R U . . .
H17B H 0.0765 0.4640 0.6223 0.056 Uiso 1 1 calc R U . . .
H17C H -0.0173 0.5166 0.5945 0.056 Uiso 1 1 calc R U . . .
C18 C -0.0336(2) 0.62090(15) 0.4386(2) 0.0296(7) Uani 1 1 d . . . . .
H18A H -0.0154 0.6711 0.4383 0.044 Uiso 1 1 calc R U . . .
H18B H -0.0650 0.6085 0.4950 0.044 Uiso 1 1 calc R U . . .
H18C H -0.0851 0.6111 0.3921 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1362(2) 0.58858(16) 0.30680(18) 0.0279(6) Uani 1 1 d . . . . .
H19A H 0.1567 0.6383 0.3037 0.042 Uiso 1 1 calc R U . . .
H19B H 0.0779 0.5795 0.2657 0.042 Uiso 1 1 calc R U . . .
H19C H 0.1977 0.5591 0.2917 0.042 Uiso 1 1 calc R U . . .
C20 C 0.0454(2) 0.47264(14) 0.4147(2) 0.0319(7) Uani 1 1 d . . . . .
H20A H -0.0273 0.4707 0.3913 0.048 Uiso 1 1 calc R U . . .
H20B H 0.0465 0.4521 0.4732 0.048 Uiso 1 1 calc R U . . .
H20C H 0.0935 0.4460 0.3766 0.048 Uiso 1 1 calc R U . . .
C21 C 0.29071(18) 0.41136(12) 0.36727(16) 0.0135(5) Uani 1 1 d . . . . .
H21 H 0.2790 0.4032 0.3070 0.016 Uiso 1 1 calc R U . . .
C22 C 0.2321(2) 0.28763(13) 0.38767(17) 0.0187(5) Uani 1 1 d . . . . .
C23 C 0.1810(3) 0.29729(15) 0.29846(18) 0.0286(7) Uani 1 1 d . . . . .
H23A H 0.2361 0.3098 0.2559 0.043 Uiso 1 1 calc R U . . .
H23B H 0.1277 0.3350 0.3013 0.043 Uiso 1 1 calc R U . . .
H23C H 0.1463 0.2533 0.2807 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3233(2) 0.23459(14) 0.3803(2) 0.0301(7) Uani 1 1 d . . . . .
H24A H 0.3782 0.2531 0.3410 0.045 Uiso 1 1 calc R U . . .
H24B H 0.2959 0.1900 0.3572 0.045 Uiso 1 1 calc R U . . .
H24C H 0.3545 0.2266 0.4380 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1460(2) 0.26375(15) 0.45119(19) 0.0255(6) Uani 1 1 d . . . . .
H25A H 0.1098 0.2221 0.4278 0.038 Uiso 1 1 calc R U . . .
H25B H 0.0940 0.3017 0.4594 0.038 Uiso 1 1 calc R U . . .
H25C H 0.1788 0.2521 0.5073 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2989(2) 0.36718(12) 0.51458(15) 0.0146(5) Uani 1 1 d . . . . .
C27 C 0.3651(2) 0.31352(14) 0.64527(18) 0.0244(6) Uani 1 1 d . . . . .
C28 C 0.4442(2) 0.37112(15) 0.6700(2) 0.0298(7) Uani 1 1 d . . . . .
H28A H 0.5085 0.3668 0.6340 0.045 Uiso 1 1 calc R U . . .
H28B H 0.4635 0.3663 0.7316 0.045 Uiso 1 1 calc R U . . .
H28C H 0.4115 0.4173 0.6603 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2623(3) 0.32017(19) 0.6978(2) 0.0361(8) Uani 1 1 d . . . . .
H29A H 0.2314 0.3670 0.6886 0.054 Uiso 1 1 calc R U . . .
H29B H 0.2780 0.3137 0.7598 0.054 Uiso 1 1 calc R U . . .
H29C H 0.2114 0.2841 0.6787 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4169(3) 0.24174(16) 0.6617(2) 0.0413(8) Uani 1 1 d . . . . .
H30A H 0.3660 0.2043 0.6471 0.062 Uiso 1 1 calc R U . . .
H30B H 0.4371 0.2379 0.7231 0.062 Uiso 1 1 calc R U . . .
H30C H 0.4806 0.2370 0.6252 0.062 Uiso 1 1 calc R U . . .
N1 N 0.27521(16) 0.35793(10) 0.42097(14) 0.0144(4) Uani 1 1 d . . . . .
N2 N 0.34147(18) 0.31449(10) 0.55072(14) 0.0198(5) Uani 1 1 d . . . . .
O1 O 0.43586(12) 0.53232(8) 0.53284(13) 0.0154(3) Uani 1 1 d . . . . .
O2 O 0.31991(13) 0.47262(8) 0.38977(11) 0.0132(3) Uani 1 1 d . . . . .
O3 O 0.26834(13) 0.42813(8) 0.54587(11) 0.0145(3) Uani 1 1 d . . . . .
Al1 Al 0.31007(5) 0.51061(3) 0.50006(5) 0.01128(14) Uani 1 1 d . . . . .
Si1 Si 0.14293(5) 0.58151(4) 0.61825(5) 0.01887(15) Uani 1 1 d . . . . .
Si2 Si 0.09084(5) 0.56714(4) 0.42036(5) 0.01887(15) Uani 1 1 d . . . . .
Si3 Si 0.26837(5) 0.66977(3) 0.47934(4) 0.01451(14) Uani 1 1 d . . . . .
Ti1 Ti 0.58219(3) 0.52632(2) 0.53708(3) 0.01265(9) 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 C2 1.404(4) . ?
C1 C5 1.413(4) . ?
C1 Ti1 2.378(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.405(4) . ?
C2 Ti1 2.397(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(4) . ?
C3 Ti1 2.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(4) . ?
C4 Ti1 2.405(3) . ?
C4 H4 0.9500 . ?
C5 Ti1 2.404(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(4) . ?
C6 C10 1.417(4) . ?
C6 Ti1 2.428(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(4) . ?
C7 Ti1 2.428(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(4) . ?
C8 Ti1 2.379(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(4) . ?
C9 Ti1 2.392(3) . ?
C9 H9 0.9500 . ?
C10 Ti1 2.405(3) . ?
C10 H10 0.9500 . ?
C11 Si2 1.883(3) . ?
C11 Si1 1.887(3) . ?
C11 Si3 1.888(2) . ?
C11 Al1 1.983(2) . ?
C12 Si3 1.885(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si3 1.873(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si3 1.883(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si1 1.878(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si1 1.877(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.871(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si2 1.884(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si2 1.878(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si2 1.885(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O2 1.267(3) . ?
C21 N1 1.322(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.523(4) . ?
C22 C25 1.523(4) . ?
C22 C24 1.528(4) . ?
C22 N1 1.529(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N2 1.262(3) . ?
C26 O3 1.310(3) . ?
C26 N1 1.478(3) . ?
C27 N2 1.482(4) . ?
C27 C28 1.524(4) . ?
C27 C29 1.525(5) . ?
C27 C30 1.530(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 . ?
O1 Al1 1.7049(18) . ?
O1 Ti1 1.8379(18) . ?
O2 Al1 1.845(2) . ?
O3 Al1 1.7947(19) . ?

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
C2 C1 C5 107.8(3) . . ?
C2 C1 Ti1 73.63(16) . . ?
C5 C1 Ti1 73.83(15) . . ?
C2 C1 H1 126.1 . . ?
C5 C1 H1 126.1 . . ?
Ti1 C1 H1 118.4 . . ?
C1 C2 C3 108.2(2) . . ?
C1 C2 Ti1 72.17(16) . . ?
C3 C2 Ti1 72.61(15) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
Ti1 C2 H2 121.1 . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 Ti1 73.24(16) . . ?
C4 C3 Ti1 73.49(15) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Ti1 C3 H3 119.0 . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 Ti1 73.08(15) . . ?
C3 C4 Ti1 72.26(15) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Ti1 C4 H4 120.5 . . ?
C4 C5 C1 108.0(2) . . ?
C4 C5 Ti1 73.11(15) . . ?
C1 C5 Ti1 71.81(15) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Ti1 C5 H5 120.9 . . ?
C7 C6 C10 107.9(2) . . ?
C7 C6 Ti1 73.28(15) . . ?
C10 C6 Ti1 72.05(14) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Ti1 C6 H6 120.4 . . ?
C6 C7 C8 108.5(2) . . ?
C6 C7 Ti1 73.28(14) . . ?
C8 C7 Ti1 71.02(15) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
Ti1 C7 H7 121.6 . . ?
C7 C8 C9 107.6(2) . . ?
C7 C8 Ti1 74.86(15) . . ?
C9 C8 Ti1 73.27(14) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
Ti1 C8 H8 117.7 . . ?
C10 C9 C8 107.9(2) . . ?
C10 C9 Ti1 73.45(15) . . ?
C8 C9 Ti1 72.25(14) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Ti1 C9 H9 120.1 . . ?
C9 C10 C6 108.0(2) . . ?
C9 C10 Ti1 72.44(15) . . ?
C6 C10 Ti1 73.87(15) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Ti1 C10 H10 119.5 . . ?
Si2 C11 Si1 111.67(13) . . ?
Si2 C11 Si3 110.21(12) . . ?
Si1 C11 Si3 112.27(12) . . ?
Si2 C11 Al1 111.35(12) . . ?
Si1 C11 Al1 105.48(12) . . ?
Si3 C11 Al1 105.62(12) . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 N1 125.2(2) . . ?
O2 C21 H21 117.4 . . ?
N1 C21 H21 117.4 . . ?
C23 C22 C25 108.3(2) . . ?
C23 C22 C24 109.1(2) . . ?
C25 C22 C24 112.4(2) . . ?
C23 C22 N1 110.1(2) . . ?
C25 C22 N1 107.2(2) . . ?
C24 C22 N1 109.6(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 O3 131.5(2) . . ?
N2 C26 N1 114.7(2) . . ?
O3 C26 N1 113.8(2) . . ?
N2 C27 C28 111.4(2) . . ?
N2 C27 C29 110.4(2) . . ?
C28 C27 C29 111.0(3) . . ?
N2 C27 C30 104.9(2) . . ?
C28 C27 C30 108.8(3) . . ?
C29 C27 C30 110.2(3) . . ?
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 . . ?
C21 N1 C26 119.07(19) . . ?
C21 N1 C22 120.9(2) . . ?
C26 N1 C22 120.01(19) . . ?
C26 N2 C27 121.7(2) . . ?
Al1 O1 Ti1 156.56(11) . . ?
C21 O2 Al1 126.14(16) . . ?
C26 O3 Al1 122.84(16) . . ?
O1 Al1 O3 111.39(9) . . ?
O1 Al1 O2 107.68(9) . . ?
O3 Al1 O2 92.16(8) . . ?
O1 Al1 C11 118.45(10) . . ?
O3 Al1 C11 113.39(10) . . ?
O2 Al1 C11 110.47(9) . . ?
C17 Si1 C16 104.74(15) . . ?
C17 Si1 C15 105.42(15) . . ?
C16 Si1 C15 105.82(14) . . ?
C17 Si1 C11 112.73(14) . . ?
C16 Si1 C11 112.85(12) . . ?
C15 Si1 C11 114.45(13) . . ?
C19 Si2 C11 112.27(13) . . ?
C19 Si2 C18 105.73(14) . . ?
C11 Si2 C18 113.25(13) . . ?
C19 Si2 C20 104.77(15) . . ?
C11 Si2 C20 114.20(12) . . ?
C18 Si2 C20 105.85(14) . . ?
C13 Si3 C14 105.17(13) . . ?
C13 Si3 C12 104.66(14) . . ?
C14 Si3 C12 106.42(13) . . ?
C13 Si3 C11 112.82(12) . . ?
C14 Si3 C11 114.34(12) . . ?
C12 Si3 C11 112.63(12) . . ?
O1 Ti1 C1 114.83(10) . . ?
O1 Ti1 C8 107.12(9) . . ?
C1 Ti1 C8 138.06(10) . . ?
O1 Ti1 C3 122.45(9) . . ?
C1 Ti1 C3 57.05(11) . . ?
C8 Ti1 C3 100.32(10) . . ?
O1 Ti1 C9 83.78(9) . . ?
C1 Ti1 C9 149.07(10) . . ?
C8 Ti1 C9 34.48(9) . . ?
C3 Ti1 C9 134.78(10) . . ?
O1 Ti1 C2 142.38(9) . . ?
C1 Ti1 C2 34.21(10) . . ?
C8 Ti1 C2 106.74(10) . . ?
C3 Ti1 C2 34.15(10) . . ?
C9 Ti1 C2 133.84(9) . . ?
O1 Ti1 C5 86.13(9) . . ?
C1 Ti1 C5 34.36(9) . . ?
C8 Ti1 C5 156.87(9) . . ?
C3 Ti1 C5 56.69(10) . . ?
C9 Ti1 C5 168.09(9) . . ?
C2 Ti1 C5 56.59(9) . . ?
O1 Ti1 C4 90.26(8) . . ?
C1 Ti1 C4 56.79(10) . . ?
C8 Ti1 C4 125.10(10) . . ?
C3 Ti1 C4 34.24(9) . . ?
C9 Ti1 C4 152.17(10) . . ?
C2 Ti1 C4 56.55(9) . . ?
C5 Ti1 C4 33.81(10) . . ?
O1 Ti1 C10 96.54(9) . . ?
C1 Ti1 C10 115.90(10) . . ?
C8 Ti1 C10 56.94(10) . . ?
C3 Ti1 C10 140.29(10) . . ?
C9 Ti1 C10 34.11(9) . . ?
C2 Ti1 C10 115.56(10) . . ?
C5 Ti1 C10 142.03(10) . . ?
C4 Ti1 C10 171.88(9) . . ?
O1 Ti1 C6 130.51(9) . . ?
C1 Ti1 C6 93.85(10) . . ?
C8 Ti1 C6 56.60(9) . . ?
C3 Ti1 C6 106.89(10) . . ?
C9 Ti1 C6 56.56(9) . . ?
C2 Ti1 C6 82.63(10) . . ?
C5 Ti1 C6 128.03(9) . . ?
C4 Ti1 C6 138.67(9) . . ?
C10 Ti1 C6 34.08(9) . . ?
O1 Ti1 C7 139.30(9) . . ?
C1 Ti1 C7 104.81(11) . . ?
C8 Ti1 C7 34.12(9) . . ?
C3 Ti1 C7 86.39(10) . . ?
C9 Ti1 C7 56.46(9) . . ?
C2 Ti1 C7 77.74(10) . . ?
C5 Ti1 C7 134.33(9) . . ?
C4 Ti1 C7 120.25(9) . . ?
C10 Ti1 C7 56.15(9) . . ?
C6 Ti1 C7 33.44(9) . . ?

_refine_diff_density_max         0.195
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.042


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1530368'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT051_shelx               
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       7.64 %
RESPONSE: Use of XDISP leads to this discrepancy
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H54 Al N2 Si3 Ti'
_chemical_formula_sum            'C27 H54 Al N2 Si3 Ti'
_chemical_formula_weight         565.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0076 0.0040 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Al Al 0.0752 0.0617 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Si Si 0.0958 0.0843 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Ti Ti 0.3056 0.5263 'Calculated using XDISP in WinGX (Farrugia, 1999)'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.686(8)
_cell_length_b                   15.497(10)
_cell_length_c                   18.639(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.884(5)
_cell_angle_gamma                90
_cell_volume                     3212(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32982
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      30.42

_exptl_crystal_description       lath
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             1228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.495
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            32982
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         30.420
_diffrn_reflns_theta_full        27.710
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7486
_reflns_number_gt                6402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.37A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.37A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+1.3588P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7486
_refine_ls_number_parameters     396
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Ti1 Ti 0.45992(2) 0.20543(2) 0.38578(2) 0.01243(6) Uani 1 1 d . . . . .
Si2 Si 0.30122(3) 0.16520(3) 0.60492(2) 0.01652(9) Uani 1 1 d . . . . .
Si3 Si 0.06765(4) 0.25433(3) 0.51186(3) 0.01728(10) Uani 0.8528(6) 1 d . . P A
1
Al1 Al 0.33088(4) 0.30963(3) 0.49474(2) 0.01134(10) Uani 0.8528(6) 1 d . . P A
1
Si1 Si 0.25969(4) 0.35314(3) 0.63870(2) 0.01669(10) Uani 0.8528(6) 1 d . . P A
1
N1 N 0.37004(9) 0.31868(7) 0.32719(6) 0.0135(2) Uani 1 1 d . . . . .
N2 N 0.25755(10) 0.37041(7) 0.40425(6) 0.0138(2) Uani 1 1 d . . . . .
C27 C 0.23224(11) 0.26940(9) 0.56056(7) 0.0140(3) Uani 1 1 d . . . . .
C14 C 0.29601(11) 0.37153(9) 0.34402(7) 0.0139(3) Uani 1 1 d . . . . .
H14 H 0.2654 0.4167 0.3089 0.017 Uiso 1 1 calc R U . . .
C7 C 0.64165(12) 0.26910(10) 0.38161(8) 0.0192(3) Uani 1 1 d . . . . .
H7 H 0.6455 0.2945 0.3360 0.023 Uiso 1 1 calc R U . . .
C6 C 0.66754(12) 0.18315(10) 0.40352(8) 0.0213(3) Uani 1 1 d . . . . .
H6 H 0.6927 0.1400 0.3754 0.026 Uiso 1 1 calc R U . . .
C16 C 0.18117(12) 0.44541(9) 0.40801(8) 0.0167(3) Uani 1 1 d . . . . .
H16 H 0.1592 0.4392 0.4555 0.020 Uiso 1 1 calc R U . . .
C8 C 0.60884(12) 0.31109(9) 0.43928(8) 0.0186(3) Uani 1 1 d . . . . .
H8 H 0.5861 0.3699 0.4395 0.022 Uiso 1 1 calc R U . . .
C12 C 0.39627(12) 0.34169(10) 0.25624(7) 0.0177(3) Uani 1 1 d . . . . .
H12 H 0.4533 0.2971 0.2485 0.021 Uiso 1 1 calc R U . . .
C9 C 0.61562(12) 0.25096(10) 0.49623(8) 0.0197(3) Uani 1 1 d . . . . .
H9 H 0.5995 0.2622 0.5423 0.024 Uiso 1 1 calc R U . . .
C15 C 0.24952(14) 0.52981(10) 0.41416(9) 0.0235(3) Uani 1 1 d . . . . .
H15A H 0.3266 0.5251 0.4541 0.035 Uiso 1 1 calc R U . . .
H15B H 0.2021 0.5766 0.4262 0.035 Uiso 1 1 calc R U . . .
H15C H 0.2639 0.5422 0.3661 0.035 Uiso 1 1 calc R U . . .
C10 C 0.65003(12) 0.17152(10) 0.47410(8) 0.0212(3) Uani 1 1 d . . . . .
H10 H 0.6598 0.1191 0.5018 0.025 Uiso 1 1 calc R U . . .
C17 C 0.06417(13) 0.44580(10) 0.34345(8) 0.0216(3) Uani 1 1 d . . . . .
H17A H 0.0813 0.4558 0.2959 0.032 Uiso 1 1 calc R U . . .
H17B H 0.0119 0.4918 0.3515 0.032 Uiso 1 1 calc R U . . .
H17C H 0.0238 0.3900 0.3413 0.032 Uiso 1 1 calc R U . . .
C13 C 0.45921(14) 0.42824(10) 0.26170(9) 0.0247(3) Uani 1 1 d . . . . .
H13A H 0.4039 0.4744 0.2653 0.037 Uiso 1 1 calc R U . . .
H13B H 0.4844 0.4371 0.2167 0.037 Uiso 1 1 calc R U . . .
H13C H 0.5300 0.4291 0.3066 0.037 Uiso 1 1 calc R U . . .
C22 C 0.27054(14) 0.13624(11) 0.69504(9) 0.0275(3) Uani 1 1 d . . . . .
H22A H 0.3054 0.0795 0.7123 0.041 Uiso 1 1 calc R U . . .
H22B H 0.1835 0.1344 0.6864 0.041 Uiso 1 1 calc R U . . .
H22C H 0.3067 0.1797 0.7335 0.041 Uiso 1 1 calc R U . . .
C21 C 0.46839(13) 0.16458(10) 0.62825(10) 0.0258(3) Uani 1 1 d . . . . .
H21A H 0.4904 0.1521 0.5826 0.039 Uiso 1 1 calc R U . . .
H21B H 0.5022 0.1202 0.6663 0.039 Uiso 1 1 calc R U . . .
H21C H 0.5003 0.2212 0.6481 0.039 Uiso 1 1 calc R U . . .
C23 C 0.25214(16) 0.06813(11) 0.54396(10) 0.0323(4) Uani 1 1 d . . . . .
H23A H 0.2877 0.0696 0.5027 0.048 Uiso 1 1 calc R U . . .
H23B H 0.1643 0.0679 0.5231 0.048 Uiso 1 1 calc R U . . .
H23C H 0.2786 0.0159 0.5741 0.048 Uiso 1 1 calc R U . . .
C11 C 0.28580(13) 0.33918(12) 0.18694(8) 0.0268(3) Uani 1 1 d . . . . .
H11A H 0.2473 0.2825 0.1834 0.040 Uiso 1 1 calc R U . . .
H11B H 0.3099 0.3494 0.1417 0.040 Uiso 1 1 calc R U . . .
H11C H 0.2291 0.3840 0.1911 0.040 Uiso 1 1 calc R U . . .
C5 C 0.29590(15) 0.10422(11) 0.36029(10) 0.0308(4) Uani 1 1 d . . . . .
H5 H 0.2370 0.1072 0.3858 0.037 Uiso 1 1 calc R U . . .
C1 C 0.28855(13) 0.14398(10) 0.29252(9) 0.0261(3) Uani 1 1 d . . . . .
H1 H 0.2236 0.1786 0.2636 0.031 Uiso 1 1 calc R U . . .
C18 C 0.24122(17) 0.4671(2) 0.60538(17) 0.0209(5) Uani 0.8528(6) 1 d . . P A 1
H18A H 0.2552 0.5059 0.6488 0.031 Uiso 0.8528(6) 1 calc R U P A 1
H18B H 0.1594 0.4757 0.5714 0.031 Uiso 0.8528(6) 1 calc R U P A 1
H18C H 0.2993 0.4798 0.5785 0.031 Uiso 0.8528(6) 1 calc R U P A 1
C3 C 0.46293(15) 0.07070(11) 0.33036(11) 0.0329(4) Uani 1 1 d . . . . .
H3 H 0.5380 0.0461 0.3316 0.039 Uiso 1 1 calc R U . . .
C2 C 0.39238(14) 0.12478(11) 0.27375(9) 0.0281(3) Uani 1 1 d . . . . .
H2 H 0.4117 0.1447 0.2306 0.034 Uiso 1 1 calc R U . . .
C26 C -0.0250(2) 0.35506(18) 0.49894(15) 0.0253(5) Uani 0.8528(6) 1 d . . P A 1
H26A H -0.0116 0.3834 0.5478 0.038 Uiso 0.8528(6) 1 calc R U P A 1
H26B H -0.1103 0.3403 0.4777 0.038 Uiso 0.8528(6) 1 calc R U P A 1
H26C H -0.0016 0.3942 0.4645 0.038 Uiso 0.8528(6) 1 calc R U P A 1
C4 C 0.40423(16) 0.05902(10) 0.38489(11) 0.0337(4) Uani 1 1 d . . . . .
H4 H 0.4328 0.0265 0.4301 0.040 Uiso 1 1 calc R U . . .
C20 C 0.41407(19) 0.35033(13) 0.70783(10) 0.0248(4) Uani 0.8528(6) 1 d . . P A
1
H20A H 0.4733 0.3630 0.6818 0.037 Uiso 0.8528(6) 1 calc R U P A 1
H20B H 0.4297 0.2929 0.7308 0.037 Uiso 0.8528(6) 1 calc R U P A 1
H20C H 0.4202 0.3936 0.7472 0.037 Uiso 0.8528(6) 1 calc R U P A 1
C25 C 0.03727(16) 0.20789(13) 0.41530(10) 0.0252(4) Uani 0.8528(6) 1 d . . P A
1
H25A H 0.0850 0.2387 0.3885 0.038 Uiso 0.8528(6) 1 calc R U P A 1
H25B H -0.0484 0.2139 0.3875 0.038 Uiso 0.8528(6) 1 calc R U P A 1
H25C H 0.0592 0.1466 0.4192 0.038 Uiso 0.8528(6) 1 calc R U P A 1
C24 C -0.00867(16) 0.18091(15) 0.56273(12) 0.0310(4) Uani 0.8528(6) 1 d . . P A
1
H24A H 0.0278 0.1234 0.5672 0.047 Uiso 0.8528(6) 1 calc R U P A 1
H24B H -0.0944 0.1769 0.5344 0.047 Uiso 0.8528(6) 1 calc R U P A 1
H24C H 0.0006 0.2040 0.6131 0.047 Uiso 0.8528(6) 1 calc R U P A 1
C19 C 0.15517(18) 0.34262(13) 0.69727(11) 0.0291(4) Uani 0.8528(6) 1 d . . P A
1
H19A H 0.1701 0.3898 0.7340 0.044 Uiso 0.8528(6) 1 calc R U P A 1
H19B H 0.1692 0.2872 0.7239 0.044 Uiso 0.8528(6) 1 calc R U P A 1
H19C H 0.0717 0.3454 0.6645 0.044 Uiso 0.8528(6) 1 calc R U P A 1
Al2 Al 0.2441(2) 0.26311(17) 0.45086(14) 0.01134(10) Uani 0.1472(6) 1 d . . P A
2
Si4 Si 0.3051(3) 0.36226(18) 0.61355(15) 0.01669(10) Uani 0.1472(6) 1 d . . P A
2
Si5 Si 0.0664(2) 0.2592(2) 0.5467(2) 0.01728(10) Uani 0.1472(6) 1 d . . P A 2
C28 C 0.4458(8) 0.3924(7) 0.5930(6) 0.022(2) Uani 0.1472(6) 1 d . . P A 2
H28A H 0.5096 0.3515 0.6179 0.032 Uiso 0.1472(6) 1 calc R U P A 2
H28B H 0.4700 0.4508 0.6120 0.032 Uiso 0.1472(6) 1 calc R U P A 2
H28C H 0.4320 0.3909 0.5385 0.032 Uiso 0.1472(6) 1 calc R U P A 2
C31 C 0.0333(9) 0.2884(8) 0.6370(6) 0.028(2) Uani 0.1472(6) 1 d . . P A 2
H31A H -0.0510 0.2754 0.6316 0.043 Uiso 0.1472(6) 1 calc R U P A 2
H31B H 0.0482 0.3501 0.6472 0.043 Uiso 0.1472(6) 1 calc R U P A 2
H31C H 0.0856 0.2548 0.6788 0.043 Uiso 0.1472(6) 1 calc R U P A 2
C32 C -0.0013(9) 0.1498(8) 0.5200(8) 0.030(2) Uani 0.1472(6) 1 d . . P A 2
H32A H 0.0370 0.1085 0.5600 0.045 Uiso 0.1472(6) 1 calc R U P A 2
H32B H 0.0115 0.1315 0.4727 0.045 Uiso 0.1472(6) 1 calc R U P A 2
H32C H -0.0877 0.1523 0.5134 0.045 Uiso 0.1472(6) 1 calc R U P A 2
C33 C -0.0325(15) 0.3297(9) 0.4739(9) 0.025(3) Uani 0.1472(6) 1 d . U P A 2
H33A H -0.1167 0.3179 0.4699 0.037 Uiso 0.1472(6) 1 calc R U P A 2
H33B H -0.0194 0.3184 0.4253 0.037 Uiso 0.1472(6) 1 calc R U P A 2
H33C H -0.0140 0.3902 0.4879 0.037 Uiso 0.1472(6) 1 calc R U P A 2
C29 C 0.3472(11) 0.3473(8) 0.7171(6) 0.029(2) Uani 0.1472(6) 1 d . . P A 2
H29A H 0.2757 0.3317 0.7312 0.043 Uiso 0.1472(6) 1 calc R U P A 2
H29B H 0.3811 0.4011 0.7424 0.043 Uiso 0.1472(6) 1 calc R U P A 2
H29C H 0.4071 0.3012 0.7325 0.043 Uiso 0.1472(6) 1 calc R U P A 2
C30 C 0.2081(16) 0.4639(16) 0.5972(13) 0.0209(5) Uani 0.1472(6) 1 d . . P A 2
H30A H 0.2258 0.4996 0.5586 0.031 Uiso 0.1472(6) 1 calc R U P A 2
H30B H 0.2257 0.4966 0.6444 0.031 Uiso 0.1472(6) 1 calc R U P A 2
H30C H 0.1229 0.4476 0.5804 0.031 Uiso 0.1472(6) 1 calc R U P A 2
H100 H 0.3802(15) 0.2258(11) 0.4561(9) 0.022(4) Uiso 1 1 d . . . . .
H101 H 0.4384(17) 0.3630(12) 0.5411(11) 0.018(5) Uiso 0.8528(6) 1 d . . P A 1
H102 H 0.132(10) 0.214(7) 0.396(6) 0.02(3) Uiso 0.1472(6) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N1 2.1614(15) . ?
Ti1 C3 2.334(2) . ?
Ti1 C2 2.3522(18) . ?
Ti1 C4 2.359(2) . ?
Ti1 C7 2.3646(18) . ?
Ti1 C6 2.371(2) . ?
Ti1 C8 2.3746(17) . ?
Ti1 C10 2.3824(18) . ?
Ti1 C9 2.3970(17) . ?
Ti1 C5 2.4085(19) . ?
Ti1 C1 2.4085(17) . ?
Ti1 H100 1.854(17) . ?
Si2 C23 1.8662(19) . ?
Si2 C21 1.8666(19) . ?
Si2 C22 1.8764(19) . ?
Si2 C27 1.8793(16) . ?
Si3 C25 1.869(2) . ?
Si3 C27 1.8724(17) . ?
Si3 C26 1.873(3) . ?
Si3 C24 1.873(2) . ?
Al1 N2 1.8917(15) . ?
Al1 C27 2.0225(16) . ?
Al1 H100 1.671(17) . ?
Al1 H101 1.531(19) . ?
Si1 C18 1.863(4) . ?
Si1 C20 1.868(2) . ?
Si1 C19 1.879(2) . ?
Si1 C27 1.9030(17) . ?
N1 C14 1.2977(17) . ?
N1 C12 1.4896(18) . ?
N2 C14 1.3315(18) . ?
N2 C16 1.4801(18) . ?
N2 Al2 1.905(3) . ?
C27 Si4 1.804(3) . ?
C27 Si5 1.882(3) . ?
C27 Al2 2.094(3) . ?
C14 H14 0.9500 . ?
C7 C6 1.399(2) . ?
C7 C8 1.407(2) . ?
C7 H7 0.9500 . ?
C6 C10 1.404(2) . ?
C6 H6 0.9500 . ?
C16 C15 1.518(2) . ?
C16 C17 1.519(2) . ?
C16 H16 1.0000 . ?
C8 C9 1.396(2) . ?
C8 H8 0.9500 . ?
C12 C13 1.518(2) . ?
C12 C11 1.521(2) . ?
C12 H12 1.0000 . ?
C9 C10 1.396(2) . ?
C9 H9 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10 H10 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C5 C1 1.384(3) . ?
C5 C4 1.395(3) . ?
C5 H5 0.9500 . ?
C1 C2 1.394(2) . ?
C1 H1 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C3 C2 1.400(3) . ?
C3 C4 1.402(3) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C4 H4 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Al2 H100 1.667(17) . ?
Al2 H102 1.59(11) . ?
Si4 C29 1.854(12) . ?
Si4 C28 1.859(10) . ?
Si4 C30 1.91(2) . ?
Si5 C33 1.845(17) . ?
Si5 C32 1.872(13) . ?
Si5 C31 1.893(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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 . ?

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
N1 Ti1 C3 125.01(7) . . ?
N1 Ti1 C2 90.25(7) . . ?
C3 Ti1 C2 34.77(6) . . ?
N1 Ti1 C4 133.41(6) . . ?
C3 Ti1 C4 34.74(7) . . ?
C2 Ti1 C4 57.73(7) . . ?
N1 Ti1 C7 86.94(6) . . ?
C3 Ti1 C7 102.89(6) . . ?
C2 Ti1 C7 104.63(6) . . ?
C4 Ti1 C7 130.52(6) . . ?
N1 Ti1 C6 120.42(5) . . ?
C3 Ti1 C6 77.16(5) . . ?
C2 Ti1 C6 95.54(6) . . ?
C4 Ti1 C6 97.43(6) . . ?
C7 Ti1 C6 34.36(6) . . ?
N1 Ti1 C8 80.33(6) . . ?
C3 Ti1 C8 133.94(6) . . ?
C2 Ti1 C8 137.91(6) . . ?
C4 Ti1 C8 146.23(6) . . ?
C7 Ti1 C8 34.53(5) . . ?
C6 Ti1 C8 56.99(6) . . ?
N1 Ti1 C10 137.19(5) . . ?
C3 Ti1 C10 88.33(6) . . ?
C2 Ti1 C10 118.93(6) . . ?
C4 Ti1 C10 89.40(6) . . ?
C7 Ti1 C10 57.21(6) . . ?
C6 Ti1 C10 34.35(6) . . ?
C8 Ti1 C10 56.92(6) . . ?
N1 Ti1 C9 108.53(6) . . ?
C3 Ti1 C9 122.19(6) . . ?
C2 Ti1 C9 151.41(6) . . ?
C4 Ti1 C9 115.10(6) . . ?
C7 Ti1 C9 56.83(6) . . ?
C6 Ti1 C9 56.55(6) . . ?
C8 Ti1 C9 34.02(5) . . ?
C10 Ti1 C9 33.97(5) . . ?
N1 Ti1 C5 101.26(7) . . ?
C3 Ti1 C5 56.60(7) . . ?
C2 Ti1 C5 56.57(6) . . ?
C4 Ti1 C5 34.02(6) . . ?
C7 Ti1 C5 159.02(6) . . ?
C6 Ti1 C5 130.62(7) . . ?
C8 Ti1 C5 165.51(6) . . ?
C10 Ti1 C5 120.63(7) . . ?
C9 Ti1 C5 135.18(6) . . ?
N1 Ti1 C1 77.82(6) . . ?
C3 Ti1 C1 56.58(6) . . ?
C2 Ti1 C1 34.04(6) . . ?
C4 Ti1 C1 56.51(6) . . ?
C7 Ti1 C1 134.23(6) . . ?
C6 Ti1 C1 129.16(6) . . ?
C8 Ti1 C1 156.27(6) . . ?
C10 Ti1 C1 143.49(6) . . ?
C9 Ti1 C1 168.47(6) . . ?
C5 Ti1 C1 33.40(6) . . ?
N1 Ti1 H100 87.0(5) . . ?
C3 Ti1 H100 123.0(5) . . ?
C2 Ti1 H100 127.9(5) . . ?
C4 Ti1 H100 88.4(5) . . ?
C7 Ti1 H100 127.1(5) . . ?
C6 Ti1 H100 129.9(5) . . ?
C8 Ti1 H100 92.7(5) . . ?
C10 Ti1 H100 96.5(5) . . ?
C9 Ti1 H100 75.9(5) . . ?
C5 Ti1 H100 73.0(5) . . ?
C1 Ti1 H100 95.2(5) . . ?
C23 Si2 C21 103.98(8) . . ?
C23 Si2 C22 104.17(9) . . ?
C21 Si2 C22 105.33(7) . . ?
C23 Si2 C27 114.50(8) . . ?
C21 Si2 C27 112.57(7) . . ?
C22 Si2 C27 115.17(7) . . ?
C25 Si3 C27 112.21(7) . . ?
C25 Si3 C26 105.42(10) . . ?
C27 Si3 C26 115.20(10) . . ?
C25 Si3 C24 105.93(11) . . ?
C27 Si3 C24 114.10(8) . . ?
C26 Si3 C24 103.01(12) . . ?
N2 Al1 C27 120.52(7) . . ?
N2 Al1 H100 97.2(6) . . ?
C27 Al1 H100 111.0(6) . . ?
N2 Al1 H101 107.6(7) . . ?
C27 Al1 H101 110.2(7) . . ?
H100 Al1 H101 109.3(9) . . ?
C18 Si1 C20 103.92(9) . . ?
C18 Si1 C19 104.28(11) . . ?
C20 Si1 C19 105.05(10) . . ?
C18 Si1 C27 114.61(11) . . ?
C20 Si1 C27 114.34(8) . . ?
C19 Si1 C27 113.50(9) . . ?
C14 N1 C12 113.43(11) . . ?
C14 N1 Ti1 130.31(10) . . ?
C12 N1 Ti1 116.25(8) . . ?
C14 N2 C16 113.23(11) . . ?
C14 N2 Al1 125.48(10) . . ?
C16 N2 Al1 117.61(9) . . ?
C14 N2 Al2 119.49(12) . . ?
C16 N2 Al2 121.91(12) . . ?
Si4 C27 Si2 112.21(11) . . ?
Si3 C27 Si2 110.13(7) . . ?
Si4 C27 Si5 115.77(15) . . ?
Si2 C27 Si5 105.85(12) . . ?
Si3 C27 Si1 111.26(7) . . ?
Si2 C27 Si1 107.49(8) . . ?
Si3 C27 Al1 115.88(8) . . ?
Si2 C27 Al1 106.52(7) . . ?
Si1 C27 Al1 105.10(7) . . ?
Si4 C27 Al2 114.22(14) . . ?
Si2 C27 Al2 103.98(10) . . ?
Si5 C27 Al2 103.67(14) . . ?
N1 C14 N2 128.19(13) . . ?
N1 C14 H14 115.9 . . ?
N2 C14 H14 115.9 . . ?
C6 C7 C8 107.62(13) . . ?
C6 C7 Ti1 73.08(9) . . ?
C8 C7 Ti1 73.12(8) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 H7 126.2 . . ?
Ti1 C7 H7 119.5 . . ?
C7 C6 C10 108.37(13) . . ?
C7 C6 Ti1 72.56(8) . . ?
C10 C6 Ti1 73.26(8) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Ti1 C6 H6 120.1 . . ?
N2 C16 C15 111.66(12) . . ?
N2 C16 C17 112.02(12) . . ?
C15 C16 C17 112.40(12) . . ?
N2 C16 H16 106.8 . . ?
C15 C16 H16 106.8 . . ?
C17 C16 H16 106.8 . . ?
C9 C8 C7 107.88(14) . . ?
C9 C8 Ti1 73.87(9) . . ?
C7 C8 Ti1 72.35(8) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Ti1 C8 H8 119.6 . . ?
N1 C12 C13 112.31(12) . . ?
N1 C12 C11 113.30(12) . . ?
C13 C12 C11 110.31(13) . . ?
N1 C12 H12 106.8 . . ?
C13 C12 H12 106.8 . . ?
C11 C12 H12 106.8 . . ?
C10 C9 C8 108.56(13) . . ?
C10 C9 Ti1 72.44(8) . . ?
C8 C9 Ti1 72.11(9) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Ti1 C9 H9 121.4 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C10 C6 107.56(14) . . ?
C9 C10 Ti1 73.59(8) . . ?
C6 C10 Ti1 72.39(9) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Ti1 C10 H10 119.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C5 C4 108.61(15) . . ?
C1 C5 Ti1 73.30(9) . . ?
C4 C5 Ti1 71.05(10) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
Ti1 C5 H5 121.6 . . ?
C5 C1 C2 108.61(15) . . ?
C5 C1 Ti1 73.30(9) . . ?
C2 C1 Ti1 70.77(9) . . ?
C5 C1 H1 125.7 . . ?
C2 C1 H1 125.7 . . ?
Ti1 C1 H1 121.9 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C3 C4 108.52(15) . . ?
C2 C3 Ti1 73.31(10) . . ?
C4 C3 Ti1 73.59(10) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Ti1 C3 H3 119.2 . . ?
C1 C2 C3 107.15(16) . . ?
C1 C2 Ti1 75.20(9) . . ?
C3 C2 Ti1 71.92(10) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 H2 126.4 . . ?
Ti1 C2 H2 118.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C4 C3 107.07(16) . . ?
C5 C4 Ti1 74.93(10) . . ?
C3 C4 Ti1 71.66(9) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
Ti1 C4 H4 118.9 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 Al2 C27 116.37(14) . . ?
N2 Al2 H100 96.8(6) . . ?
C27 Al2 H100 107.9(6) . . ?
N2 Al2 H102 107(4) . . ?
C27 Al2 H102 112(4) . . ?
H100 Al2 H102 117(4) . . ?
C27 Si4 C29 113.6(4) . . ?
C27 Si4 C28 112.7(4) . . ?
C29 Si4 C28 106.1(5) . . ?
C27 Si4 C30 114.4(6) . . ?
C29 Si4 C30 102.9(8) . . ?
C28 Si4 C30 106.2(8) . . ?
C33 Si5 C32 102.9(6) . . ?
C33 Si5 C27 116.0(5) . . ?
C32 Si5 C27 116.4(4) . . ?
C33 Si5 C31 105.0(6) . . ?
C32 Si5 C31 105.5(6) . . ?
C27 Si5 C31 109.9(4) . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si5 C31 H31A 109.5 . . ?
Si5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_refine_diff_density_max         0.346
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.052


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
