#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:18:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179747 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/43/7004305.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7004305
loop_
_publ_author_name
'Jones, Matthew D.'
'Davidson, Matthew G.'
'Keir, Callum G.'
'Wooles, Ashley J.'
'Mahon, Mary F.'
'Apperley, David C.'
_publ_section_title
;
 Heterogeneous catalysts for the controlled ring-opening polymerisation
 of rac-lactide and homogeneous silsesquioxane model complexes
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              3655
_journal_page_last               3657
_journal_paper_doi               10.1039/b805274c
_journal_year                    2008
_chemical_formula_sum            'C62 H140 O26 Si14 Ti2'
_chemical_formula_weight         1790.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.8870(10)
_cell_angle_beta                 91.380(1)
_cell_angle_gamma                90.600(1)
_cell_formula_units_Z            2
_cell_length_a                   15.7700(2)
_cell_length_b                   17.32200(10)
_cell_length_c                   18.9630(2)
_cell_measurement_reflns_used    58253
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.51
_cell_volume                     4769.78(9)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'nonius kappa ccd'
_diffrn_measurement_method       ccd
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            97404
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         21875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0741P)²+4.6707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                14926
_reflns_number_total             21875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805274c.txt
_cod_data_source_block           complex3
_cod_original_cell_volume        4769.78(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.74945(3) 0.28217(3) 0.54477(2) 0.02249(10) Uani 1 1 d . . .
Si1 Si 0.60406(5) 0.12767(4) 0.50260(4) 0.02695(15) Uani 1 1 d . . .
O1 O 0.83355(12) 0.21110(11) 0.49733(10) 0.0335(4) Uani 1 1 d . . .
C1 C 0.53860(18) 0.11559(17) 0.57695(15) 0.0347(6) Uani 1 1 d . . .
H1A H 0.4954 0.1597 0.5915 0.042 Uiso 1 1 calc R . .
H1B H 0.5081 0.0608 0.5544 0.042 Uiso 1 1 calc R . .
Ti2 Ti 0.73678(3) 0.44182(2) 0.70952(2) 0.02191(10) Uani 1 1 d . . .
Si2 Si 0.68327(4) 0.30048(4) 0.38576(4) 0.02384(14) Uani 1 1 d . . .
O2 O 0.81701(12) 0.04659(11) 0.42089(11) 0.0362(4) Uani 1 1 d . . .
C2 C 0.5864(2) 0.1203(2) 0.65005(17) 0.0472(8) Uani 1 1 d . . .
H2 H 0.6168 0.1758 0.6727 0.057 Uiso 1 1 calc R . .
Si3 Si 0.87022(5) 0.13061(4) 0.42822(4) 0.02805(16) Uani 1 1 d . . .
O3 O 0.65674(13) 0.04412(11) 0.45730(10) 0.0354(4) Uani 1 1 d . . .
C3 C 0.6513(3) 0.0530(3) 0.6344(3) 0.0939(17) Uani 1 1 d . . .
H3A H 0.6790 0.0576 0.6828 0.141 Uiso 1 1 calc R . .
H3B H 0.6939 0.0597 0.6004 0.141 Uiso 1 1 calc R . .
H3C H 0.6233 -0.0022 0.6099 0.141 Uiso 1 1 calc R . .
Si4 Si 0.54180(4) 0.16290(4) 0.36227(4) 0.02665(15) Uani 1 1 d . D .
O4 O 0.67063(12) 0.20581(11) 0.54285(10) 0.0320(4) Uani 1 1 d . . .
C4 C 0.5246(3) 0.1154(3) 0.7086(2) 0.0708(11) Uani 1 1 d . . .
H4A H 0.4975 0.0596 0.6896 0.106 Uiso 1 1 calc R . .
H4B H 0.4812 0.1579 0.7169 0.106 Uiso 1 1 calc R . .
H4C H 0.5554 0.1257 0.7570 0.106 Uiso 1 1 calc R . .
Si5 Si 0.72820(5) -0.00638(4) 0.39859(4) 0.02964(16) Uani 1 1 d . . .
O5 O 0.85855(12) 0.14398(12) 0.34854(10) 0.0348(4) Uani 1 1 d . . .
C5 C 0.66127(17) 0.39850(16) 0.37247(15) 0.0304(5) Uani 1 1 d . . .
H5A H 0.6450 0.3836 0.3179 0.036 Uiso 1 1 calc R . .
H5B H 0.6114 0.4242 0.4029 0.036 Uiso 1 1 calc R . .
Si6 Si 0.80306(4) 0.16061(4) 0.28315(4) 0.02598(15) Uani 1 1 d . . .
O6 O 0.69950(13) -0.01752(11) 0.31261(10) 0.0352(4) Uani 1 1 d . . .
C6 C 0.7317(2) 0.4646(2) 0.3938(3) 0.0571(9) Uani 1 1 d . . .
H6 H 0.7441 0.4817 0.4498 0.068 Uiso 1 1 calc R . .
Si7 Si 0.66329(5) 0.02525(4) 0.25589(4) 0.02732(15) Uani 1 1 d . . .
O7 O 0.54429(12) 0.14744(13) 0.44138(11) 0.0383(4) Uani 1 1 d . . .
C7 C 0.7010(3) 0.5432(3) 0.3830(3) 0.0873(15) Uani 1 1 d . . .
H7A H 0.7450 0.5874 0.4021 0.131 Uiso 1 1 calc R . .
H7B H 0.6491 0.5627 0.4116 0.131 Uiso 1 1 calc R . .
H7C H 0.6891 0.5297 0.3285 0.131 Uiso 1 1 calc R . .
Si8 Si 0.87899(4) 0.59575(4) 0.75033(4) 0.02416(15) Uani 1 1 d . H .
O8 O 0.72406(11) 0.32034(11) 0.47052(9) 0.0287(4) Uani 1 1 d . . .
C8 C 0.8109(3) 0.4370(3) 0.3560(4) 0.118(2) Uani 1 1 d . . .
H8A H 0.8330 0.3914 0.3690 0.176 Uiso 1 1 calc R . .
H8B H 0.8521 0.4840 0.3730 0.176 Uiso 1 1 calc R . .
H8C H 0.8013 0.4171 0.3004 0.176 Uiso 1 1 calc R . .
Si9 Si 0.94063(4) 0.56523(4) 0.89479(4) 0.02597(15) Uani 1 1 d . . .
O9 O 0.74778(12) 0.24374(11) 0.32189(10) 0.0329(4) Uani 1 1 d . . .
C9 C 0.98409(18) 0.11809(19) 0.44607(16) 0.0404(7) Uani 1 1 d . B .
H9A H 1.0135 0.1727 0.4580 0.048 Uiso 1 1 calc R . .
H9B H 0.9895 0.1049 0.4923 0.048 Uiso 1 1 calc R . .
Si10 Si 0.79868(5) 0.42723(4) 0.87272(4) 0.02593(15) Uani 1 1 d . . .
O10 O 0.73858(12) 0.08155(12) 0.24139(10) 0.0347(4) Uani 1 1 d . . .
C10 C 1.0312(2) 0.0507(2) 0.3810(2) 0.0600(10) Uani 1 1 d . . .
H10 H 1.0049 0.0494 0.3320 0.072 Uiso 1 1 calc R A 1
Si11 Si 0.61312(4) 0.59258(4) 0.82449(4) 0.02450(15) Uani 1 1 d . . .
O11 O 0.58585(12) 0.08547(11) 0.29606(10) 0.0343(4) Uani 1 1 d . . .
C11 C 1.1327(5) 0.0829(6) 0.3830(5) 0.086(3) Uani 0.55 1 d P B 1
H11A H 1.1628 0.0805 0.4279 0.129 Uiso 0.55 1 calc PR B 1
H11B H 1.1341 0.1406 0.3859 0.129 Uiso 0.55 1 calc PR B 1
H11C H 1.1602 0.0463 0.3364 0.129 Uiso 0.55 1 calc PR B 1
Si12 Si 0.75383(4) 0.73067(4) 0.85245(4) 0.02493(15) Uani 1 1 d . . .
O12 O 0.59439(12) 0.24868(11) 0.37636(11) 0.0358(4) Uani 1 1 d . . .
C12 C 1.0265(7) -0.0251(5) 0.3774(7) 0.111(4) Uani 0.55 1 d P B 1
H12A H 0.9668 -0.0430 0.3737 0.167 Uiso 0.55 1 calc PR B 1
H12B H 1.0533 -0.0276 0.4237 0.167 Uiso 0.55 1 calc PR B 1
H12C H 1.0559 -0.0623 0.3323 0.167 Uiso 0.55 1 calc PR B 1
Si13 Si 0.82111(5) 0.70387(4) 0.99611(4) 0.02600(15) Uani 1 1 d . J .
O13 O 0.81416(11) 0.34417(10) 0.63726(9) 0.0263(4) Uani 1 1 d . . .
C13 C 0.43065(18) 0.16713(18) 0.33157(17) 0.0379(6) Uani 1 1 d . . .
H13A H 0.4326 0.1694 0.2803 0.046 Uiso 1 1 calc R C 1
H13B H 0.4039 0.1124 0.3241 0.046 Uiso 1 1 calc R C 1
Si14 Si 0.67915(5) 0.56620(4) 0.97063(4) 0.02787(16) Uani 1 1 d . L .
O14 O 0.67103(10) 0.37671(10) 0.61881(9) 0.0259(4) Uani 1 1 d . . .
C14 C 0.3696(6) 0.2329(6) 0.3764(4) 0.0354(15) Uani 0.65 1 d P D 1
H14 H 0.3145 0.2209 0.3466 0.042 Uiso 0.65 1 calc PR D 1
O15 O 0.76346(12) 0.40872(11) 0.78642(10) 0.0308(4) Uani 1 1 d . . .
C15 C 0.3537(4) 0.2258(4) 0.4526(4) 0.0641(16) Uani 0.65 1 d P D 1
H15A H 0.3343 0.1686 0.4433 0.096 Uiso 0.65 1 calc PR D 1
H15B H 0.3101 0.2655 0.4797 0.096 Uiso 0.65 1 calc PR D 1
H15C H 0.4063 0.2388 0.4838 0.096 Uiso 0.65 1 calc PR D 1
O16 O 0.88498(12) 0.48400(11) 0.88931(11) 0.0364(4) Uani 1 1 d . . .
C16 C 0.3973(12) 0.3234(12) 0.3906(11) 0.072(4) Uani 0.65 1 d P D 1
H16A H 0.4509 0.3374 0.4204 0.108 Uiso 0.65 1 calc PR D 1
H16B H 0.3536 0.3621 0.4189 0.108 Uiso 0.65 1 calc PR D 1
H16C H 0.4049 0.3283 0.3413 0.108 Uiso 0.65 1 calc PR D 1
O17 O 0.90321(12) 0.64851(11) 0.95962(10) 0.0334(4) Uani 1 1 d . . .
C17 C 0.7362(2) -0.10957(18) 0.40543(18) 0.0453(7) Uani 1 1 d . F .
H17A H 0.7634 -0.1002 0.4558 0.054 Uiso 1 1 calc R . .
H17B H 0.6777 -0.1305 0.4061 0.054 Uiso 1 1 calc R . .
O18 O 0.74821(13) 0.64238(12) 1.00496(10) 0.0371(4) Uani 1 1 d . . .
C18 C 0.7825(4) -0.1783(3) 0.3460(4) 0.115(2) Uani 1 1 d . . .
H18 H 0.8334 -0.1519 0.3332 0.138 Uiso 1 1 calc R E 1
O19 O 0.93469(12) 0.57414(12) 0.81284(11) 0.0378(4) Uani 1 1 d . . .
C19 C 0.7327(10) -0.2189(7) 0.2753(5) 0.106(5) Uani 0.45 1 d P F 1
H19A H 0.7207 -0.1782 0.2523 0.159 Uiso 0.45 1 calc PR F 1
H19B H 0.6791 -0.2405 0.2864 0.159 Uiso 0.45 1 calc PR F 1
H19C H 0.7645 -0.2653 0.2395 0.159 Uiso 0.45 1 calc PR F 1
O20 O 0.72854(13) 0.47848(11) 0.93336(10) 0.0348(4) Uani 1 1 d . . .
C20 C 0.8174(7) -0.2407(5) 0.3847(6) 0.065(3) Uani 0.45 1 d P F 1
H20A H 0.8475 -0.2868 0.3466 0.097 Uiso 0.45 1 calc PR F 1
H20B H 0.7695 -0.2634 0.4032 0.097 Uiso 0.45 1 calc PR F 1
H20C H 0.8563 -0.2097 0.4278 0.097 Uiso 0.45 1 calc PR F 1
O21 O 0.62161(12) 0.57978(12) 0.90472(10) 0.0340(4) Uani 1 1 d . . .
C21 C 0.87325(18) 0.17636(18) 0.21373(16) 0.0367(6) Uani 1 1 d . . .
H21A H 0.9136 0.2229 0.2421 0.044 Uiso 1 1 calc R . .
H21B H 0.9068 0.1252 0.1901 0.044 Uiso 1 1 calc R . .
O22 O 0.78647(12) 0.74639(11) 0.93880(10) 0.0337(4) Uani 1 1 d . . .
C22 C 0.8304(2) 0.1959(2) 0.14914(19) 0.0549(9) Uani 1 1 d . . .
H22 H 0.7844 0.2365 0.1727 0.066 Uiso 1 1 calc R . .
O23 O 0.81450(11) 0.51701(10) 0.70617(10) 0.0294(4) Uani 1 1 d . . .
C23 C 0.8897(4) 0.2376(4) 0.1141(3) 0.120(2) Uani 1 1 d . . .
H23A H 0.9344 0.1988 0.0882 0.180 Uiso 1 1 calc R . .
H23B H 0.9153 0.2878 0.1543 0.180 Uiso 1 1 calc R . .
H23C H 0.8584 0.2537 0.0769 0.180 Uiso 1 1 calc R . .
O24 O 0.82458(12) 0.67865(11) 0.79317(11) 0.0345(4) Uani 1 1 d . . .
C24 C 0.7899(5) 0.1222(4) 0.0892(3) 0.141(3) Uani 1 1 d . . .
H24A H 0.7566 0.1399 0.0540 0.212 Uiso 1 1 calc R . .
H24B H 0.7525 0.0940 0.1126 0.212 Uiso 1 1 calc R . .
H24C H 0.8336 0.0835 0.0609 0.212 Uiso 1 1 calc R . .
O25 O 0.66568(12) 0.67685(11) 0.83331(11) 0.0335(4) Uani 1 1 d . . .
C25 C 0.6299(2) -0.05761(17) 0.16354(15) 0.0371(6) Uani 1 1 d . . .
H25A H 0.6809 -0.0890 0.1398 0.044 Uiso 1 1 calc R . .
H25B H 0.5915 -0.0971 0.1741 0.044 Uiso 1 1 calc R . .
O26 O 0.65266(11) 0.51308(11) 0.75641(10) 0.0299(4) Uani 1 1 d . . .
C26 C 0.5853(3) -0.0308(2) 0.10465(19) 0.0630(10) Uani 1 1 d . . .
H26 H 0.6103 0.0236 0.1074 0.076 Uiso 1 1 calc R . .
C27 C 0.4909(4) -0.0216(5) 0.1206(3) 0.129(2) Uani 1 1 d . . .
H27A H 0.4633 -0.0772 0.1015 0.194 Uiso 1 1 calc R . .
H27B H 0.4655 0.0121 0.0947 0.194 Uiso 1 1 calc R . .
H27C H 0.4833 0.0063 0.1759 0.194 Uiso 1 1 calc R . .
C28 C 0.5937(4) -0.0977(4) 0.0243(2) 0.118(2) Uani 1 1 d . . .
H28A H 0.6539 -0.1065 0.0125 0.177 Uiso 1 1 calc R . .
H28B H 0.5654 -0.0794 -0.0129 0.177 Uiso 1 1 calc R . .
H28C H 0.5673 -0.1503 0.0215 0.177 Uiso 1 1 calc R . .
C29 C 0.89934(17) 0.33700(17) 0.66472(16) 0.0353(6) Uani 1 1 d . . .
H28 H 0.9070 0.3811 0.7176 0.042 Uiso 1 1 calc R . .
C30 C 0.9083(2) 0.2524(2) 0.67040(18) 0.0512(8) Uani 1 1 d . . .
H30A H 0.8606 0.2427 0.6984 0.077 Uiso 1 1 calc R . .
H30B H 0.9617 0.2517 0.6976 0.077 Uiso 1 1 calc R . .
H30C H 0.9082 0.2082 0.6188 0.077 Uiso 1 1 calc R . .
C31 C 0.9641(2) 0.3543(2) 0.6157(2) 0.0516(8) Uani 1 1 d . . .
H31A H 0.9610 0.3096 0.5643 0.077 Uiso 1 1 calc R . .
H31B H 1.0209 0.3563 0.6386 0.077 Uiso 1 1 calc R . .
H31C H 0.9526 0.4082 0.6122 0.077 Uiso 1 1 calc R . .
C32 C 0.58363(16) 0.38006(16) 0.59339(15) 0.0299(5) Uani 1 1 d . . .
H32 H 0.5748 0.3335 0.5420 0.036 Uiso 1 1 calc R . .
C33 C 0.56998(19) 0.46172(18) 0.58359(17) 0.0393(7) Uani 1 1 d . . .
H33A H 0.5718 0.5082 0.6339 0.059 Uiso 1 1 calc R . .
H33B H 0.5146 0.4597 0.5584 0.059 Uiso 1 1 calc R . .
H33C H 0.6147 0.4702 0.5522 0.059 Uiso 1 1 calc R . .
C34 C 0.52338(18) 0.36442(19) 0.64740(17) 0.0395(7) Uani 1 1 d . . .
H34A H 0.5398 0.3138 0.6550 0.059 Uiso 1 1 calc R . .
H34B H 0.4655 0.3569 0.6255 0.059 Uiso 1 1 calc R . .
H34C H 0.5257 0.4124 0.6967 0.059 Uiso 1 1 calc R . .
C35 C 0.95111(17) 0.61407(18) 0.68322(16) 0.0333(6) Uani 1 1 d . . .
H35A H 0.9971 0.6532 0.7134 0.040 Uiso 1 1 calc R G 1
H35B H 0.9776 0.5603 0.6525 0.040 Uiso 1 1 calc R G 1
C36 C 0.9102(5) 0.6502(5) 0.6272(4) 0.0415(18) Uani 0.50 1 d P H 1
H36 H 0.8811 0.7030 0.6585 0.050 Uiso 0.50 1 calc PR H 1
C37 C 0.9795(8) 0.6726(6) 0.5828(5) 0.075(3) Uani 0.50 1 d P H 1
H37A H 1.0154 0.6241 0.5587 0.112 Uiso 0.50 1 calc PR H 1
H37B H 1.0143 0.7197 0.6180 0.112 Uiso 0.50 1 calc PR H 1
H37C H 0.9532 0.6885 0.5432 0.112 Uiso 0.50 1 calc PR H 1
C38 C 0.8447(7) 0.5906(7) 0.5742(6) 0.086(3) Uani 0.50 1 d P H 1
H38A H 0.8170 0.6171 0.5428 0.129 Uiso 0.50 1 calc PR H 1
H38B H 0.8022 0.5765 0.6044 0.129 Uiso 0.50 1 calc PR H 1
H38C H 0.8722 0.5394 0.5408 0.129 Uiso 0.50 1 calc PR H 1
C39 C 1.05190(18) 0.55565(18) 0.91967(17) 0.0383(6) Uani 1 1 d . . .
H39A H 1.0803 0.6111 0.9336 0.046 Uiso 1 1 calc R . .
H39B H 1.0534 0.5425 0.9660 0.046 Uiso 1 1 calc R . .
C40 C 1.1047(3) 0.4899(3) 0.8583(3) 0.0783(13) Uani 1 1 d . . .
H40 H 1.0854 0.4934 0.8090 0.094 Uiso 1 1 calc R . .
C41 C 1.1930(4) 0.5069(5) 0.8630(5) 0.163(3) Uani 1 1 d . . .
H41A H 1.2177 0.5006 0.9084 0.245 Uiso 1 1 calc R . .
H41B H 1.2032 0.5643 0.8669 0.245 Uiso 1 1 calc R . .
H41C H 1.2194 0.4675 0.8170 0.245 Uiso 1 1 calc R . .
C42 C 1.0780(3) 0.4018(2) 0.8497(3) 0.0830(14) Uani 1 1 d . . .
H42A H 1.1116 0.3606 0.8103 0.124 Uiso 1 1 calc R . .
H29 H 1.0177 0.3922 0.8347 0.124 Uiso 1 1 calc R . .
H42C H 1.0876 0.3958 0.8986 0.124 Uiso 1 1 calc R . .
C43 C 0.8234(2) 0.32726(16) 0.88125(16) 0.0366(6) Uani 1 1 d . . .
H43A H 0.8731 0.3033 0.8497 0.044 Uiso 1 1 calc R . .
H43B H 0.8403 0.3396 0.9352 0.044 Uiso 1 1 calc R . .
C44 C 0.7522(3) 0.2602(2) 0.8574(3) 0.0688(12) Uani 1 1 d . . .
H44 H 0.7243 0.2590 0.8091 0.083 Uiso 1 1 calc R . .
C45 C 0.6881(4) 0.2789(4) 0.9155(5) 0.145(3) Uani 1 1 d . . .
H45A H 0.7119 0.2717 0.9607 0.217 Uiso 1 1 calc R . .
H45B H 0.6391 0.2408 0.8949 0.217 Uiso 1 1 calc R . .
H45C H 0.6700 0.3369 0.9299 0.217 Uiso 1 1 calc R . .
C46 C 0.7886(4) 0.1734(3) 0.8414(4) 0.110(2) Uani 1 1 d . . .
H46A H 0.8069 0.1699 0.8898 0.165 Uiso 1 1 calc R . .
H46B H 0.8372 0.1647 0.8082 0.165 Uiso 1 1 calc R . .
H46C H 0.7449 0.1302 0.8160 0.165 Uiso 1 1 calc R . .
C47 C 0.49927(17) 0.60252(18) 0.80488(16) 0.0361(6) Uani 1 1 d . . .
H47A H 0.4929 0.6044 0.7535 0.043 Uiso 1 1 calc R . .
H47B H 0.4688 0.5515 0.8031 0.043 Uiso 1 1 calc R . .
C48 C 0.4558(2) 0.6800(3) 0.8633(2) 0.0621(10) Uani 1 1 d . . .
H48 H 0.4843 0.6937 0.9146 0.075 Uiso 1 1 calc R . .
C49 C 0.3635(3) 0.6610(4) 0.8698(3) 0.1020(19) Uani 1 1 d . . .
H49A H 0.3365 0.7115 0.9050 0.153 Uiso 1 1 calc R . .
H49B H 0.3589 0.6165 0.8894 0.153 Uiso 1 1 calc R . .
H49C H 0.3352 0.6425 0.8192 0.153 Uiso 1 1 calc R . .
C50 C 0.4683(3) 0.7562(2) 0.8413(3) 0.0779(13) Uani 1 1 d . . .
H50A H 0.4378 0.7459 0.7927 0.117 Uiso 1 1 calc R . .
H50B H 0.5289 0.7648 0.8357 0.117 Uiso 1 1 calc R . .
H50C H 0.4461 0.8063 0.8814 0.117 Uiso 1 1 calc R . .
C51 C 0.73480(18) 0.83178(16) 0.84398(16) 0.0334(6) Uani 1 1 d . . .
H51A H 0.7279 0.8207 0.7888 0.040 Uiso 1 1 calc R . .
H51B H 0.6801 0.8529 0.8679 0.040 Uiso 1 1 calc R . .
C52 C 0.8010(3) 0.9014(2) 0.8785(3) 0.0628(10) Uani 1 1 d . . .
H52 H 0.8040 0.9150 0.9348 0.075 Uiso 1 1 calc R . .
C53 C 0.8869(3) 0.8797(3) 0.8504(4) 0.105(2) Uani 1 1 d . . .
H53A H 0.9057 0.8313 0.8607 0.158 Uiso 1 1 calc R . .
H53B H 0.9256 0.9275 0.8765 0.158 Uiso 1 1 calc R . .
H53C H 0.8866 0.8658 0.7951 0.158 Uiso 1 1 calc R . .
C54 C 0.7716(3) 0.9805(2) 0.8683(3) 0.0932(16) Uani 1 1 d . . .
H54A H 0.8119 1.0267 0.8950 0.140 Uiso 1 1 calc R . .
H54B H 0.7153 0.9952 0.8897 0.140 Uiso 1 1 calc R . .
H54C H 0.7689 0.9701 0.8137 0.140 Uiso 1 1 calc R . .
C55 C 0.8480(2) 0.78601(17) 1.09125(15) 0.0374(6) Uani 1 1 d . . .
H55A H 0.7947 0.8014 1.1196 0.045 Uiso 1 1 calc R I 1
H55B H 0.8848 0.7606 1.1191 0.045 Uiso 1 1 calc R I 1
C56 C 0.8910(7) 0.8655(7) 1.0962(7) 0.047(2) Uani 0.45 1 d P J 1
H56 H 0.8426 0.8905 1.0779 0.057 Uiso 0.45 1 calc PR J 1
C57 C 0.9488(14) 0.8719(13) 1.0509(8) 0.165(11) Uani 0.45 1 d P J 1
H57A H 0.9605 0.9313 1.0620 0.248 Uiso 0.45 1 calc PR J 1
H57B H 0.9285 0.8437 0.9975 0.248 Uiso 0.45 1 calc PR J 1
H57C H 1.0008 0.8456 1.0589 0.248 Uiso 0.45 1 calc PR J 1
C58 C 0.9046(7) 0.9296(6) 1.1698(9) 0.087(5) Uani 0.45 1 d P J 1
H58A H 0.9475 0.9120 1.1984 0.130 Uiso 0.45 1 calc PR J 1
H58B H 0.8514 0.9402 1.1974 0.130 Uiso 0.45 1 calc PR J 1
H58C H 0.9243 0.9810 1.1647 0.130 Uiso 0.45 1 calc PR J 1
C59 C 0.61325(19) 0.56215(17) 1.04836(15) 0.0356(6) Uani 1 1 d . . .
H59A H 0.5859 0.5058 1.0303 0.043 Uiso 1 1 calc R K 1
H59B H 0.6517 0.5675 1.0922 0.043 Uiso 1 1 calc R K 1
C60 C 0.5434(4) 0.6274(4) 1.0785(4) 0.0411(13) Uani 0.60 1 d P L 1
H60 H 0.5004 0.6175 1.0361 0.049 Uiso 0.60 1 calc PR L 1
C61 C 0.4990(6) 0.6186(7) 1.1449(5) 0.056(2) Uani 0.60 1 d P L 1
H61D H 0.5390 0.6328 1.1887 0.083 Uiso 0.60 1 calc PR L 1
H61E H 0.4782 0.5607 1.1299 0.083 Uiso 0.60 1 calc PR L 1
H61F H 0.4511 0.6566 1.1592 0.083 Uiso 0.60 1 calc PR L 1
C62 C 0.5803(11) 0.7162(8) 1.1021(10) 0.087(5) Uani 0.60 1 d P L 1
H62D H 0.5354 0.7569 1.1229 0.130 Uiso 0.60 1 calc PR L 1
H62E H 0.6037 0.7228 1.0573 0.130 Uiso 0.60 1 calc PR L 1
H62F H 0.6254 0.7259 1.1412 0.130 Uiso 0.60 1 calc PR L 1
C11A C 1.0555(5) 0.0766(6) 0.3229(5) 0.058(2) Uani 0.45 1 d P B 2
H11D H 1.0810 0.0297 0.2817 0.087 Uiso 0.45 1 calc PR B 2
H11E H 1.0969 0.1231 0.3438 0.087 Uiso 0.45 1 calc PR B 2
H11F H 1.0055 0.0951 0.3025 0.087 Uiso 0.45 1 calc PR B 2
C12A C 1.1043(5) 0.0144(6) 0.4148(5) 0.061(2) Uani 0.45 1 d P B 2
H12D H 1.0815 -0.0058 0.4523 0.092 Uiso 0.45 1 calc PR B 2
H12E H 1.1474 0.0584 0.4400 0.092 Uiso 0.45 1 calc PR B 2
H12F H 1.1301 -0.0321 0.3735 0.092 Uiso 0.45 1 calc PR B 2
C14A C 0.3782(12) 0.2328(12) 0.4031(7) 0.045(4) Uani 0.35 1 d P D 2
H14A H 0.4017 0.2352 0.4534 0.054 Uiso 0.35 1 calc PR D 2
C15A C 0.2848(7) 0.2067(8) 0.3923(7) 0.068(3) Uani 0.35 1 d P D 2
H15D H 0.2537 0.2435 0.4365 0.102 Uiso 0.35 1 calc PR D 2
H15E H 0.2788 0.1486 0.3879 0.102 Uiso 0.35 1 calc PR D 2
H15F H 0.2618 0.2112 0.3457 0.102 Uiso 0.35 1 calc PR D 2
C16A C 0.3925(18) 0.311(2) 0.395(3) 0.104(14) Uani 0.35 1 d P D 2
H16D H 0.3677 0.3076 0.3454 0.156 Uiso 0.35 1 calc PR D 2
H16E H 0.4536 0.3230 0.3961 0.156 Uiso 0.35 1 calc PR D 2
H16F H 0.3658 0.3566 0.4364 0.156 Uiso 0.35 1 calc PR D 2
C19A C 0.8470(9) -0.1743(6) 0.3141(9) 0.182(8) Uani 0.55 1 d P F 2
H19D H 0.8572 -0.2289 0.2732 0.274 Uiso 0.55 1 calc PR F 2
H19E H 0.8949 -0.1587 0.3512 0.274 Uiso 0.55 1 calc PR F 2
H19F H 0.8410 -0.1319 0.2920 0.274 Uiso 0.55 1 calc PR F 2
C20A C 0.7557(12) -0.2652(6) 0.3470(10) 0.184(9) Uani 0.55 1 d P F 2
H20D H 0.7735 -0.3102 0.2998 0.276 Uiso 0.55 1 calc PR F 2
H20E H 0.6939 -0.2680 0.3504 0.276 Uiso 0.55 1 calc PR F 2
H20F H 0.7829 -0.2718 0.3913 0.276 Uiso 0.55 1 calc PR F 2
C36A C 0.9136(5) 0.6051(6) 0.6054(5) 0.0452(18) Uani 0.50 1 d P H 2
H36A H 0.8873 0.5477 0.5803 0.054 Uiso 0.50 1 calc PR H 2
C37A C 0.9801(7) 0.6146(8) 0.5531(6) 0.084(3) Uani 0.50 1 d P H 2
H37D H 0.9541 0.6033 0.5025 0.126 Uiso 0.50 1 calc PR H 2
H37E H 1.0254 0.5748 0.5483 0.126 Uiso 0.50 1 calc PR H 2
H37F H 1.0038 0.6719 0.5747 0.126 Uiso 0.50 1 calc PR H 2
C38A C 0.8447(7) 0.6685(8) 0.6147(6) 0.090(3) Uani 0.50 1 d P H 2
H38D H 0.8695 0.7253 0.6380 0.135 Uiso 0.50 1 calc PR H 2
H38E H 0.8010 0.6616 0.6478 0.135 Uiso 0.50 1 calc PR H 2
H38F H 0.8192 0.6596 0.5645 0.135 Uiso 0.50 1 calc PR H 2
C56A C 0.9263(7) 0.8443(9) 1.0944(8) 0.093(4) Uani 0.55 1 d P J 2
H56A H 0.9084 0.8842 1.0707 0.112 Uiso 0.55 1 calc PR J 2
C57A C 0.9911(10) 0.8281(11) 1.0801(12) 0.266(17) Uani 0.55 1 d P J 2
H57D H 1.0282 0.8570 1.1251 0.399 Uiso 0.55 1 calc PR J 2
H57E H 1.0070 0.8452 1.0385 0.399 Uiso 0.55 1 calc PR J 2
H57F H 0.9971 0.7674 1.0635 0.399 Uiso 0.55 1 calc PR J 2
C58A C 0.9430(13) 0.8975(14) 1.1858(9) 0.234(13) Uani 0.55 1 d P J 2
H58D H 0.9099 0.8723 1.2148 0.350 Uiso 0.55 1 calc PR J 2
H58E H 0.9258 0.9556 1.1991 0.350 Uiso 0.55 1 calc PR J 2
H58F H 1.0035 0.8967 1.1987 0.350 Uiso 0.55 1 calc PR J 2
C60A C 0.5876(10) 0.6427(6) 1.1094(6) 0.065(3) Uani 0.40 1 d P L 2
H60A H 0.6424 0.6705 1.1347 0.078 Uiso 0.40 1 calc PR L 2
C61A C 0.5414(13) 0.6245(12) 1.1721(8) 0.104(7) Uani 0.40 1 d P L 2
H61A H 0.4965 0.6653 1.1924 0.156 Uiso 0.40 1 calc PR L 2
H61B H 0.5820 0.6290 1.2136 0.156 Uiso 0.40 1 calc PR L 2
H61C H 0.5163 0.5678 1.1503 0.156 Uiso 0.40 1 calc PR L 2
C62A C 0.5480(19) 0.7022(15) 1.0861(13) 0.112(11) Uani 0.40 1 d P L 2
H62A H 0.5890 0.7242 1.0602 0.168 Uiso 0.40 1 calc PR L 2
H62B H 0.5275 0.7483 1.1312 0.168 Uiso 0.40 1 calc PR L 2
H62C H 0.5001 0.6754 1.0509 0.168 Uiso 0.40 1 calc PR L 2
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'
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'
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
O4 Ti1 O8 109.40(8) . . ?
O4 Ti1 O1 98.64(9) . . ?
O8 Ti1 O1 98.70(8) . . ?
O4 Ti1 O13 120.55(8) . . ?
O8 Ti1 O13 124.68(8) . . ?
O1 Ti1 O13 96.01(8) . . ?
O4 Ti1 O14 88.34(8) . . ?
O8 Ti1 O14 88.16(7) . . ?
O1 Ti1 O14 167.90(8) . . ?
O13 Ti1 O14 71.91(7) . . ?
O4 Ti1 Ti2 107.29(6) . . ?
O8 Ti1 Ti2 107.05(6) . . ?
O1 Ti1 Ti2 134.15(6) . . ?
O13 Ti1 Ti2 38.20(5) . . ?
O14 Ti1 Ti2 33.75(4) . . ?
O3 Si1 O7 108.59(10) . . ?
O3 Si1 O4 108.86(10) . . ?
O7 Si1 O4 108.77(10) . . ?
O3 Si1 C1 111.79(11) . . ?
O7 Si1 C1 109.87(12) . . ?
O4 Si1 C1 108.91(11) . . ?
Si3 O1 Ti1 152.94(12) . . ?
C2 C1 Si1 116.0(2) . . ?
C2 C1 H1A 108.3 . . ?
Si1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
Si1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
O23 Ti2 O15 110.12(8) . . ?
O23 Ti2 O26 99.15(8) . . ?
O15 Ti2 O26 97.82(8) . . ?
O23 Ti2 O14 119.65(8) . . ?
O15 Ti2 O14 125.03(8) . . ?
O26 Ti2 O14 96.00(7) . . ?
O23 Ti2 O13 88.81(7) . . ?
O15 Ti2 O13 88.14(7) . . ?
O26 Ti2 O13 167.67(7) . . ?
O14 Ti2 O13 71.80(7) . . ?
O23 Ti2 Ti1 104.90(6) . . ?
O15 Ti2 Ti1 109.49(6) . . ?
O26 Ti2 Ti1 133.96(6) . . ?
O14 Ti2 Ti1 37.96(5) . . ?
O13 Ti2 Ti1 33.88(4) . . ?
O9 Si2 O8 109.38(10) . . ?
O9 Si2 O12 109.09(10) . . ?
O8 Si2 O12 108.68(10) . . ?
O9 Si2 C5 110.33(11) . . ?
O8 Si2 C5 110.83(11) . . ?
O12 Si2 C5 108.49(11) . . ?
Si5 O2 Si3 148.00(13) . . ?
C3 C2 C4 109.9(3) . . ?
C3 C2 C1 112.5(3) . . ?
C4 C2 C1 110.6(3) . . ?
C3 C2 H2 107.9 . . ?
C4 C2 H2 107.9 . . ?
C1 C2 H2 107.9 . . ?
O1 Si3 O5 109.12(10) . . ?
O1 Si3 O2 109.49(10) . . ?
O5 Si3 O2 108.70(10) . . ?
O1 Si3 C9 110.48(11) . . ?
O5 Si3 C9 109.23(12) . . ?
O2 Si3 C9 109.78(13) . . ?
Si5 O3 Si1 152.39(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O11 Si4 O12 109.33(10) . . ?
O11 Si4 O7 109.30(10) . . ?
O12 Si4 O7 108.46(11) . . ?
O11 Si4 C13 108.01(12) . . ?
O12 Si4 C13 112.07(12) . . ?
O7 Si4 C13 109.64(12) . . ?
Si1 O4 Ti1 155.46(12) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 Si5 O6 109.39(11) . . ?
O3 Si5 O2 109.56(10) . . ?
O6 Si5 O2 108.22(11) . . ?
O3 Si5 C17 106.66(12) . . ?
O6 Si5 C17 110.55(12) . . ?
O2 Si5 C17 112.43(14) . . ?
Si6 O5 Si3 153.48(13) . . ?
C6 C5 Si2 117.6(2) . . ?
C6 C5 H5A 107.9 . . ?
Si2 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
Si2 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
O9 Si6 O5 109.78(10) . . ?
O9 Si6 O10 108.46(11) . . ?
O5 Si6 O10 108.90(10) . . ?
O9 Si6 C21 108.50(12) . . ?
O5 Si6 C21 110.19(12) . . ?
O10 Si6 C21 110.99(12) . . ?
Si5 O6 Si7 148.03(12) . . ?
C8 C6 C5 115.5(3) . . ?
C8 C6 C7 110.9(4) . . ?
C5 C6 C7 110.5(3) . . ?
C8 C6 H6 106.5 . . ?
C5 C6 H6 106.5 . . ?
C7 C6 H6 106.5 . . ?
O11 Si7 O6 109.20(10) . . ?
O11 Si7 O10 108.90(10) . . ?
O6 Si7 O10 108.85(11) . . ?
O11 Si7 C25 111.84(12) . . ?
O6 Si7 C25 109.22(11) . . ?
O10 Si7 C25 108.79(12) . . ?
Si1 O7 Si4 145.32(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O24 Si8 O19 109.70(10) . . ?
O24 Si8 O23 109.19(10) . . ?
O19 Si8 O23 108.04(10) . . ?
O24 Si8 C35 109.76(11) . . ?
O19 Si8 C35 108.87(12) . . ?
O23 Si8 C35 111.25(11) . . ?
Si2 O8 Ti1 147.69(11) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O17 Si9 O16 109.65(11) . . ?
O17 Si9 O19 108.96(10) . . ?
O16 Si9 O19 108.94(11) . . ?
O17 Si9 C39 108.77(12) . . ?
O16 Si9 C39 111.07(12) . . ?
O19 Si9 C39 109.43(13) . . ?
Si6 O9 Si2 151.62(13) . . ?
C10 C9 Si3 116.9(2) . . ?
C10 C9 H9A 108.1 . . ?
Si3 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
Si3 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
O20 Si10 O16 108.88(10) . . ?
O20 Si10 O15 109.35(10) . . ?
O16 Si10 O15 108.90(10) . . ?
O20 Si10 C43 111.48(12) . . ?
O16 Si10 C43 108.70(12) . . ?
O15 Si10 C43 109.49(11) . . ?
Si6 O10 Si7 143.99(12) . . ?
C12 C10 C11A 127.1(6) . . ?
C12 C10 C9 117.2(5) . . ?
C11A C10 C9 113.7(5) . . ?
C12 C10 C12A 59.3(6) . . ?
C11A C10 C12A 114.5(5) . . ?
C9 C10 C12A 110.2(4) . . ?
C12 C10 C11 111.4(6) . . ?
C11A C10 C11 62.6(5) . . ?
C9 C10 C11 108.8(4) . . ?
C12A C10 C11 58.6(5) . . ?
C12 C10 H10 106.3 . . ?
C11A C10 H10 44.1 . . ?
C9 C10 H10 106.3 . . ?
C12A C10 H10 143.4 . . ?
C11 C10 H10 106.3 . . ?
O25 Si11 O26 109.16(10) . . ?
O25 Si11 O21 108.60(10) . . ?
O26 Si11 O21 109.71(10) . . ?
O25 Si11 C47 110.71(12) . . ?
O26 Si11 C47 110.86(11) . . ?
O21 Si11 C47 107.77(12) . . ?
Si4 O11 Si7 155.25(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
O24 Si12 O25 109.37(10) . . ?
O24 Si12 O22 108.85(10) . . ?
O25 Si12 O22 109.20(10) . . ?
O24 Si12 C51 110.58(12) . . ?
O25 Si12 C51 108.61(12) . . ?
O22 Si12 C51 110.19(11) . . ?
Si4 O12 Si2 151.20(13) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
O18 Si13 O22 109.25(11) . . ?
O18 Si13 O17 108.45(10) . . ?
O22 Si13 O17 109.11(10) . . ?
O18 Si13 C55 109.09(12) . . ?
O22 Si13 C55 109.93(11) . . ?
O17 Si13 C55 110.99(12) . . ?
C29 O13 Ti1 133.83(15) . . ?
C29 O13 Ti2 118.25(14) . . ?
Ti1 O13 Ti2 107.92(8) . . ?
C14 C13 C14A 18.4(5) . . ?
C14 C13 Si4 124.1(3) . . ?
C14A C13 Si4 109.9(6) . . ?
C14 C13 H13A 106.3 . . ?
C14A C13 H13A 124.1 . . ?
Si4 C13 H13A 106.3 . . ?
C14 C13 H13B 106.3 . . ?
C14A C13 H13B 102.5 . . ?
Si4 C13 H13B 106.3 . . ?
H13A C13 H13B 106.4 . . ?
O18 Si14 O21 109.01(10) . . ?
O18 Si14 O20 109.05(11) . . ?
O21 Si14 O20 109.20(10) . . ?
O18 Si14 C59 109.77(11) . . ?
O21 Si14 C59 111.22(12) . . ?
O20 Si14 C59 108.57(11) . . ?
C32 O14 Ti2 133.72(14) . . ?
C32 O14 Ti1 117.98(13) . . ?
Ti2 O14 Ti1 108.29(8) . . ?
C13 C14 C15 109.8(5) . . ?
C13 C14 C16 114.6(8) . . ?
C15 C14 C16 109.7(9) . . ?
C13 C14 H14 107.5 . . ?
C15 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
Si10 O15 Ti2 151.95(12) . . ?
Si9 O16 Si10 154.12(13) . . ?
Si9 O17 Si13 148.10(13) . . ?
C18 C17 Si5 119.7(2) . . ?
C18 C17 H17A 107.4 . . ?
Si5 C17 H17A 107.4 . . ?
C18 C17 H17B 107.4 . . ?
Si5 C17 H17B 107.4 . . ?
H17A C17 H17B 106.9 . . ?
Si13 O18 Si14 152.76(13) . . ?
C19A C18 C19 94.4(11) . . ?
C19A C18 C17 129.1(7) . . ?
C19 C18 C17 112.8(7) . . ?
C19A C18 C20A 118.1(7) . . ?
C19 C18 C20A 75.8(9) . . ?
C17 C18 C20A 110.1(5) . . ?
C19A C18 C20 96.9(9) . . ?
C19 C18 C20 115.0(6) . . ?
C17 C18 C20 107.9(6) . . ?
C20A C18 C20 42.9(8) . . ?
C19A C18 H18 22.2 . . ?
C19 C18 H18 106.9 . . ?
C17 C18 H18 106.9 . . ?
C20A C18 H18 138.2 . . ?
C20 C18 H18 106.9 . . ?
Si8 O19 Si9 148.88(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
Si10 O20 Si14 145.52(13) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
Si14 O21 Si11 150.52(13) . . ?
C22 C21 Si6 116.7(2) . . ?
C22 C21 H21A 108.1 . . ?
Si6 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
Si6 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
Si13 O22 Si12 146.14(12) . . ?
C24 C22 C23 109.8(4) . . ?
C24 C22 C21 113.2(4) . . ?
C23 C22 C21 112.5(3) . . ?
C24 C22 H22 107.0 . . ?
C23 C22 H22 107.0 . . ?
C21 C22 H22 107.0 . . ?
Si8 O23 Ti2 149.76(11) . . ?
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 . . ?
Si8 O24 Si12 152.72(13) . . ?
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 . . ?
Si12 O25 Si11 149.78(13) . . ?
C26 C25 Si7 117.6(2) . . ?
C26 C25 H25A 107.9 . . ?
Si7 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
Si7 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
Si11 O26 Ti2 154.47(12) . . ?
C27 C26 C28 107.2(4) . . ?
C27 C26 C25 109.3(4) . . ?
C28 C26 C25 110.4(4) . . ?
C27 C26 H26 109.9 . . ?
C28 C26 H26 109.9 . . ?
C25 C26 H26 109.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O13 C29 C31 110.4(2) . . ?
O13 C29 C30 109.7(2) . . ?
C31 C29 C30 113.9(3) . . ?
O13 C29 H28 107.5 . . ?
C31 C29 H28 107.5 . . ?
C30 C29 H28 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O14 C32 C34 109.8(2) . . ?
O14 C32 C33 109.9(2) . . ?
C34 C32 C33 114.2(2) . . ?
O14 C32 H32 107.6 . . ?
C34 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36A C35 C36 27.4(3) . . ?
C36A C35 Si8 117.3(3) . . ?
C36 C35 Si8 116.1(3) . . ?
C36A C35 H35A 127.3 . . ?
C36 C35 H35A 108.3 . . ?
Si8 C35 H35A 108.3 . . ?
C36A C35 H35B 82.8 . . ?
C36 C35 H35B 108.3 . . ?
Si8 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C38 C36 C37 111.6(7) . . ?
C38 C36 C35 111.6(7) . . ?
C37 C36 C35 109.9(7) . . ?
C38 C36 H36 107.9 . . ?
C37 C36 H36 107.9 . . ?
C35 C36 H36 107.9 . . ?
C40 C39 Si9 117.3(2) . . ?
C40 C39 H39A 108.0 . . ?
Si9 C39 H39A 108.0 . . ?
C40 C39 H39B 108.0 . . ?
Si9 C39 H39B 108.0 . . ?
H39A C39 H39B 107.2 . . ?
C41 C40 C42 116.1(5) . . ?
C41 C40 C39 115.7(5) . . ?
C42 C40 C39 110.3(3) . . ?
C41 C40 H40 104.4 . . ?
C42 C40 H40 104.4 . . ?
C39 C40 H40 104.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H29 109.5 . . ?
H42A C42 H29 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H29 C42 H42C 109.5 . . ?
C44 C43 Si10 116.5(2) . . ?
C44 C43 H43A 108.2 . . ?
Si10 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
Si10 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C45 C44 C46 110.0(4) . . ?
C45 C44 C43 111.7(4) . . ?
C46 C44 C43 110.5(4) . . ?
C45 C44 H44 108.2 . . ?
C46 C44 H44 108.2 . . ?
C43 C44 H44 108.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 Si11 115.6(2) . . ?
C48 C47 H47A 108.4 . . ?
Si11 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
Si11 C47 H47B 108.4 . . ?
H47A C47 H47B 107.4 . . ?
C49 C48 C50 112.4(3) . . ?
C49 C48 C47 110.7(4) . . ?
C50 C48 C47 110.0(3) . . ?
C49 C48 H48 107.9 . . ?
C50 C48 H48 107.9 . . ?
C47 C48 H48 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 Si12 118.1(2) . . ?
C52 C51 H51A 107.8 . . ?
Si12 C51 H51A 107.8 . . ?
C52 C51 H51B 107.8 . . ?
Si12 C51 H51B 107.8 . . ?
H51A C51 H51B 107.1 . . ?
C53 C52 C51 114.9(3) . . ?
C53 C52 C54 111.0(4) . . ?
C51 C52 C54 109.9(3) . . ?
C53 C52 H52 106.9 . . ?
C51 C52 H52 106.9 . . ?
C54 C52 H52 106.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C56A 24.9(5) . . ?
C56 C55 Si13 119.3(5) . . ?
C56A C55 Si13 115.5(5) . . ?
C56 C55 H55A 107.5 . . ?
C56A C55 H55A 128.2 . . ?
Si13 C55 H55A 107.5 . . ?
C56 C55 H55B 107.5 . . ?
C56A C55 H55B 86.7 . . ?
Si13 C55 H55B 107.5 . . ?
H55A C55 H55B 107.0 . . ?
C57 C56 C58 109.3(12) . . ?
C57 C56 C55 125.9(12) . . ?
C58 C56 C55 117.7(12) . . ?
C57 C56 H56 98.9 . . ?
C58 C56 H56 98.9 . . ?
C55 C56 H56 98.9 . . ?
C60A C59 C60 33.3(5) . . ?
C60A C59 Si14 118.6(4) . . ?
C60 C59 Si14 118.2(3) . . ?
C60A C59 H59A 129.9 . . ?
C60 C59 H59A 107.8 . . ?
Si14 C59 H59A 107.8 . . ?
C60A C59 H59B 76.8 . . ?
C60 C59 H59B 107.8 . . ?
Si14 C59 H59B 107.8 . . ?
H59A C59 H59B 107.1 . . ?
C61 C60 C62 110.3(8) . . ?
C61 C60 C59 111.4(6) . . ?
C62 C60 C59 110.6(8) . . ?
C61 C60 H60 108.1 . . ?
C62 C60 H60 108.1 . . ?
C59 C60 H60 108.1 . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10 C12A H12D 109.5 . . ?
C10 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C16A C14A C15A 111.7(17) . . ?
C16A C14A C13 102.0(18) . . ?
C15A C14A C13 109.0(11) . . ?
C16A C14A H14A 111.2 . . ?
C15A C14A H14A 111.2 . . ?
C13 C14A H14A 111.2 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18 C20A H20D 109.5 . . ?
C18 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C37A C36A C38A 109.4(8) . . ?
C37A C36A C35 112.4(7) . . ?
C38A C36A C35 110.7(7) . . ?
C37A C36A H36A 108.1 . . ?
C38A C36A H36A 108.1 . . ?
C35 C36A H36A 108.1 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36A C38A H38D 109.5 . . ?
C36A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C36A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C57A C56A C55 129.5(17) . . ?
C57A C56A C58A 97.3(16) . . ?
C55 C56A C58A 103.4(11) . . ?
C57A C56A H56A 108.2 . . ?
C55 C56A H56A 108.2 . . ?
C58A C56A H56A 108.2 . . ?
C56A C57A H57D 109.5 . . ?
C56A C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
C56A C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C56A C58A H58D 109.5 . . ?
C56A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C56A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C62A C60A C59 117.7(13) . . ?
C62A C60A C61A 114.6(15) . . ?
C59 C60A C61A 109.6(10) . . ?
C62A C60A H60A 104.4 . . ?
C59 C60A H60A 104.4 . . ?
C61A C60A H60A 104.4 . . ?
C60A C61A H61A 109.5 . . ?
C60A C61A H61B 109.5 . . ?
H61A C61A H61B 109.5 . . ?
C60A C61A H61C 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C60A C62A H62A 109.5 . . ?
C60A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C60A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
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 O4 1.7949(18) . ?
Ti1 O8 1.8118(17) . ?
Ti1 O1 1.8206(18) . ?
Ti1 O13 1.9227(17) . ?
Ti1 O14 2.1261(16) . ?
Ti1 Ti2 3.2817(6) . ?
Si1 O3 1.6171(19) . ?
Si1 O7 1.618(2) . ?
Si1 O4 1.6261(19) . ?
Si1 C1 1.842(3) . ?
O1 Si3 1.6211(18) . ?
C1 C2 1.535(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Ti2 O23 1.7993(18) . ?
Ti2 O15 1.8050(17) . ?
Ti2 O26 1.8198(17) . ?
Ti2 O14 1.9201(16) . ?
Ti2 O13 2.1329(16) . ?
Si2 O9 1.6193(18) . ?
Si2 O8 1.6221(18) . ?
Si2 O12 1.6245(19) . ?
Si2 C5 1.846(2) . ?
O2 Si5 1.620(2) . ?
O2 Si3 1.629(2) . ?
C2 C3 1.506(5) . ?
C2 C4 1.520(4) . ?
C2 H2 1.0000 . ?
Si3 O5 1.6216(19) . ?
Si3 C9 1.850(3) . ?
O3 Si5 1.6120(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Si4 O11 1.6156(18) . ?
Si4 O12 1.6192(19) . ?
Si4 O7 1.6228(19) . ?
Si4 C13 1.845(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Si5 O6 1.6182(19) . ?
Si5 C17 1.847(3) . ?
O5 Si6 1.6178(19) . ?
C5 C6 1.516(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
Si6 O9 1.6148(18) . ?
Si6 O10 1.6202(19) . ?
Si6 C21 1.837(3) . ?
O6 Si7 1.6221(19) . ?
C6 C8 1.446(6) . ?
C6 C7 1.535(5) . ?
C6 H6 1.0000 . ?
Si7 O11 1.6165(19) . ?
Si7 O10 1.624(2) . ?
Si7 C25 1.841(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Si8 O24 1.6157(18) . ?
Si8 O19 1.6182(19) . ?
Si8 O23 1.6239(18) . ?
Si8 C35 1.841(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Si9 O17 1.6168(18) . ?
Si9 O16 1.6176(19) . ?
Si9 O19 1.6209(19) . ?
Si9 C39 1.832(3) . ?
C9 C10 1.543(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
Si10 O20 1.6191(19) . ?
Si10 O16 1.621(2) . ?
Si10 O15 1.6229(18) . ?
Si10 C43 1.845(3) . ?
C10 C12 1.289(9) . ?
C10 C11A 1.401(8) . ?
C10 C12A 1.559(8) . ?
C10 C11 1.684(9) . ?
C10 H10 1.0000 . ?
Si11 O25 1.6197(19) . ?
Si11 O26 1.6205(17) . ?
Si11 O21 1.6233(18) . ?
Si11 C47 1.848(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Si12 O24 1.6169(19) . ?
Si12 O25 1.6182(19) . ?
Si12 O22 1.6217(18) . ?
Si12 C51 1.847(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Si13 O18 1.615(2) . ?
Si13 O22 1.6198(18) . ?
Si13 O17 1.6211(19) . ?
Si13 C55 1.847(3) . ?
O13 C29 1.453(3) . ?
C13 C14 1.502(10) . ?
C13 C14A 1.640(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
Si14 O18 1.618(2) . ?
Si14 O21 1.6184(19) . ?
Si14 O20 1.6220(19) . ?
Si14 C59 1.847(3) . ?
O14 C32 1.458(3) . ?
C14 C15 1.523(8) . ?
C14 C16 1.54(2) . ?
C14 H14 1.0000 . ?
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 C18 1.496(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19A 1.210(10) . ?
C18 C19 1.454(12) . ?
C18 C20A 1.566(10) . ?
C18 C20 1.618(10) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.536(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.466(6) . ?
C22 C23 1.492(6) . ?
C22 H22 1.0000 . ?
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 C26 1.526(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.524(7) . ?
C26 C28 1.524(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.501(4) . ?
C29 C30 1.518(4) . ?
C29 H28 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.511(4) . ?
C32 C33 1.513(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36A 1.527(8) . ?
C35 C36 1.558(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C38 1.506(12) . ?
C36 C37 1.530(12) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.543(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.414(8) . ?
C40 C42 1.524(6) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H29 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.534(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.457(7) . ?
C44 C46 1.533(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.549(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.507(6) . ?
C48 C50 1.544(6) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.516(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.467(6) . ?
C52 C54 1.530(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.497(13) . ?
C55 C56A 1.572(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.30(2) . ?
C56 C58 1.414(17) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60A 1.492(10) . ?
C59 C60 1.540(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.512(11) . ?
C60 C62 1.530(13) . ?
C60 H60 1.0000 . ?
C61 H61D 0.9800 . ?
C61 H61E 0.9800 . ?
C61 H61F 0.9800 . ?
C62 H62D 0.9800 . ?
C62 H62E 0.9800 . ?
C62 H62F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C14A C16A 1.45(4) . ?
C14A C15A 1.52(2) . ?
C14A H14A 1.0000 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C36A C37A 1.509(11) . ?
C36A C38A 1.517(11) . ?
C36A H36A 1.0000 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C56A C57A 1.075(16) . ?
C56A C58A 1.629(19) . ?
C56A H56A 1.0000 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C60A C62A 1.42(3) . ?
C60A C61A 1.541(16) . ?
C60A H60A 1.0000 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
