#------------------------------------------------------------------------------
#$Date: 2022-04-02 00:51:36 +0200 (Sat 02 de Apr de 2022) $
#$Revision: 274215 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/99/7709916.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_7709916
loop_
_publ_author_name
'Pérez-Pérez, Jovana'
'Hernández-Balderas, Uvaldo'
'Martínez-Otero, Diego'
'Moya-Cabrera, Mónica'
'Jancik, Vojtech'
_publ_section_title
;
 Hetero-bimetallic alkali titanosilicates [MOTi{OSi(OtBu)3}3]2 (M =
 Li--Cs) with terminal Ti--O− groups
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00939K
_journal_year                    2022
_chemical_formula_moiety         'C40 H91 N O12 Si3 Ti'
_chemical_formula_sum            'C40 H91 N O12 Si3 Ti'
_chemical_formula_weight         910.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-03-04 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4661(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5226(8)
_cell_length_b                   21.9475(13)
_cell_length_c                   19.2826(12)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.38
_cell_volume                     5515.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            82469
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.099
_diffrn_reflns_theta_min         1.652
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.389
_exptl_crystal_size_min          0.356
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         10935
_refine_ls_number_restraints     487
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0438P)²+2.8132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9517
_reflns_number_total             10935
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00939k2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709916
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.910
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'
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 0.52968(2) 0.73721(2) 0.65014(2) 0.01546(7) Uani 1 1 d . . . . .
Si1 Si 0.45711(3) 0.60896(2) 0.70397(2) 0.02051(9) Uani 1 1 d . . . . .
Si2 Si 0.77224(3) 0.73299(2) 0.62985(2) 0.01852(9) Uani 1 1 d . . . . .
Si3 Si 0.42353(3) 0.86767(2) 0.69124(2) 0.01685(8) Uani 1 1 d . . . . .
O1 O 0.51198(7) 0.67482(4) 0.70916(5) 0.0218(2) Uani 1 1 d . . . . .
O2 O 0.47732(8) 0.57703(5) 0.78223(5) 0.0253(2) Uani 1 1 d . . . . .
O3 O 0.49966(8) 0.56190(5) 0.65340(5) 0.0271(2) Uani 1 1 d . . . . .
O4 O 0.33716(8) 0.62100(5) 0.66428(6) 0.0305(2) Uani 1 1 d . . . . .
O5 O 0.65993(7) 0.74004(5) 0.64401(5) 0.0228(2) Uani 1 1 d . . . . .
O6 O 0.75394(8) 0.68913(5) 0.56022(5) 0.0260(2) Uani 1 1 d . . . . .
O7 O 0.85343(8) 0.69995(5) 0.69605(5) 0.0247(2) Uani 1 1 d . . . . .
O8 O 0.81919(7) 0.79897(5) 0.61894(5) 0.0235(2) Uani 1 1 d . . . . .
O9 O 0.48823(7) 0.80721(4) 0.68371(5) 0.0212(2) Uani 1 1 d . . . . .
O10 O 0.44576(7) 0.88744(4) 0.77523(5) 0.0202(2) Uani 1 1 d . . . . .
O11 O 0.45908(8) 0.91838(4) 0.64196(5) 0.0220(2) Uani 1 1 d . . . . .
O12 O 0.30101(7) 0.85828(4) 0.66001(5) 0.0219(2) Uani 1 1 d . . . . .
N1 N 0.45096(9) 0.72445(5) 0.55653(6) 0.0226(3) Uani 1 1 d D . . . .
C5 C 0.59212(13) 0.52588(7) 0.66757(8) 0.0300(3) Uani 1 1 d . . . . .
C6 C 0.68239(13) 0.56036(9) 0.71507(10) 0.0424(4) Uani 1 1 d . . . . .
H6A H 0.745081 0.536208 0.721145 0.064 Uiso 1 1 calc R U . . .
H6B H 0.670083 0.567681 0.762211 0.064 Uiso 1 1 calc R U . . .
H6C H 0.690259 0.599427 0.692524 0.064 Uiso 1 1 calc R U . . .
C7 C 0.57268(16) 0.46610(8) 0.70204(9) 0.0401(4) Uani 1 1 d . . . . .
H7A H 0.511726 0.446255 0.671268 0.060 Uiso 1 1 calc R U . . .
H7B H 0.561604 0.474368 0.749352 0.060 Uiso 1 1 calc R U . . .
H7C H 0.632218 0.439260 0.707664 0.060 Uiso 1 1 calc R U . . .
C8 C 0.61036(16) 0.51439(8) 0.59403(9) 0.0401(4) Uani 1 1 d . . . . .
H8A H 0.550023 0.494404 0.562680 0.060 Uiso 1 1 calc R U . . .
H8B H 0.670519 0.488092 0.599481 0.060 Uiso 1 1 calc R U . . .
H8C H 0.622262 0.553284 0.572618 0.060 Uiso 1 1 calc R U . . .
C1 C 0.47703(13) 0.59998(7) 0.85240(8) 0.0317(3) Uani 1 1 d D . . . .
C2 C 0.4572(13) 0.5454(7) 0.8942(15) 0.0466(9) Uani 0.704(3) 1 d D U P A 1
H2A H 0.391214 0.527033 0.869324 0.070 Uiso 0.704(3) 1 calc R U P A 1
H2B H 0.455345 0.558230 0.942540 0.070 Uiso 0.704(3) 1 calc R U P A 1
H2C H 0.512112 0.515438 0.897988 0.070 Uiso 0.704(3) 1 calc R U P A 1
C3 C 0.5760(4) 0.6308(2) 0.8864(4) 0.0495(12) Uani 0.704(3) 1 d D U P A 1
H3A H 0.632467 0.601753 0.891020 0.074 Uiso 0.704(3) 1 calc R U P A 1
H3B H 0.575308 0.645618 0.934207 0.074 Uiso 0.704(3) 1 calc R U P A 1
H3C H 0.585388 0.665172 0.856429 0.074 Uiso 0.704(3) 1 calc R U P A 1
C4 C 0.3861(4) 0.6459(3) 0.8432(5) 0.0478(12) Uani 0.704(3) 1 d D U P A 1
H4A H 0.397156 0.680702 0.814260 0.072 Uiso 0.704(3) 1 calc R U P A 1
H4B H 0.382549 0.660210 0.890563 0.072 Uiso 0.704(3) 1 calc R U P A 1
H4C H 0.321681 0.625579 0.818833 0.072 Uiso 0.704(3) 1 calc R U P A 1
C9 C 0.2574(3) 0.57744(16) 0.63138(18) 0.0400(5) Uani 0.704(3) 1 d D U P A 1
C10 C 0.2610(4) 0.5220(2) 0.6793(3) 0.0399(6) Uani 0.704(3) 1 d D U P A 1
H10A H 0.201075 0.496174 0.659165 0.060 Uiso 0.704(3) 1 calc R U P A 1
H10B H 0.260324 0.535318 0.727684 0.060 Uiso 0.704(3) 1 calc R U P A 1
H10C H 0.323784 0.498837 0.681897 0.060 Uiso 0.704(3) 1 calc R U P A 1
C11 C 0.2666(2) 0.55685(13) 0.55786(15) 0.0431(6) Uani 0.704(3) 1 d D U P A 1
H11A H 0.210829 0.528415 0.536612 0.065 Uiso 0.704(3) 1 calc R U P A 1
H11B H 0.332721 0.536517 0.563336 0.065 Uiso 0.704(3) 1 calc R U P A 1
H11C H 0.262022 0.592364 0.526367 0.065 Uiso 0.704(3) 1 calc R U P A 1
C12 C 0.1590(2) 0.61171(13) 0.62404(19) 0.0486(6) Uani 0.704(3) 1 d D U P A 1
H12A H 0.100727 0.585081 0.602521 0.073 Uiso 0.704(3) 1 calc R U P A 1
H12B H 0.157353 0.647359 0.593152 0.073 Uiso 0.704(3) 1 calc R U P A 1
H12C H 0.154744 0.625051 0.671659 0.073 Uiso 0.704(3) 1 calc R U P A 1
C2A C 0.452(3) 0.5447(16) 0.893(4) 0.0463(12) Uani 0.296(3) 1 d D U P A 2
H2D H 0.378665 0.534627 0.873993 0.070 Uiso 0.296(3) 1 calc R U P A 2
H2E H 0.466263 0.554186 0.944104 0.070 Uiso 0.296(3) 1 calc R U P A 2
H2F H 0.493307 0.509914 0.885801 0.070 Uiso 0.296(3) 1 calc R U P A 2
C3A C 0.5968(12) 0.6129(7) 0.8869(11) 0.0498(17) Uani 0.296(3) 1 d D U P A 2
H3D H 0.635859 0.575499 0.885740 0.075 Uiso 0.296(3) 1 calc R U P A 2
H3E H 0.607812 0.626368 0.936853 0.075 Uiso 0.296(3) 1 calc R U P A 2
H3F H 0.619859 0.644773 0.859213 0.075 Uiso 0.296(3) 1 calc R U P A 2
C4A C 0.4169(11) 0.6519(9) 0.8529(13) 0.0490(16) Uani 0.296(3) 1 d D U P A 2
H4D H 0.345197 0.642963 0.828056 0.074 Uiso 0.296(3) 1 calc R U P A 2
H4E H 0.441540 0.685412 0.828372 0.074 Uiso 0.296(3) 1 calc R U P A 2
H4F H 0.421848 0.663684 0.902787 0.074 Uiso 0.296(3) 1 calc R U P A 2
C9A C 0.2449(7) 0.5836(4) 0.6495(5) 0.0418(5) Uani 0.296(3) 1 d D U P A 2
C10A C 0.2748(10) 0.5226(6) 0.6888(8) 0.0398(8) Uani 0.296(3) 1 d D U P A 2
H10D H 0.333259 0.504994 0.674764 0.060 Uiso 0.296(3) 1 calc R U P A 2
H10E H 0.216496 0.494456 0.675641 0.060 Uiso 0.296(3) 1 calc R U P A 2
H10F H 0.293740 0.529414 0.740871 0.060 Uiso 0.296(3) 1 calc R U P A 2
C11A C 0.2157(5) 0.5778(3) 0.5706(4) 0.0461(7) Uani 0.296(3) 1 d D U P A 2
H11D H 0.188649 0.616841 0.548851 0.069 Uiso 0.296(3) 1 calc R U P A 2
H11E H 0.162997 0.546299 0.555911 0.069 Uiso 0.296(3) 1 calc R U P A 2
H11F H 0.276137 0.566549 0.554508 0.069 Uiso 0.296(3) 1 calc R U P A 2
C12A C 0.1604(5) 0.6163(3) 0.6760(4) 0.0436(7) Uani 0.296(3) 1 d D U P A 2
H12D H 0.149552 0.657243 0.655202 0.065 Uiso 0.296(3) 1 calc R U P A 2
H12E H 0.181745 0.619210 0.728605 0.065 Uiso 0.296(3) 1 calc R U P A 2
H12F H 0.096403 0.592978 0.660980 0.065 Uiso 0.296(3) 1 calc R U P A 2
C13 C 0.82412(13) 0.65965(8) 0.52572(8) 0.0317(3) Uani 1 1 d . U . . .
C14 C 0.7694(6) 0.6585(5) 0.4451(4) 0.0385(11) Uani 0.526(19) 1 d D U P B 1
H14A H 0.756962 0.700349 0.427173 0.058 Uiso 0.526(19) 1 calc R U P B 1
H14B H 0.703854 0.637041 0.437422 0.058 Uiso 0.526(19) 1 calc R U P B 1
H14C H 0.812572 0.637380 0.419175 0.058 Uiso 0.526(19) 1 calc R U P B 1
C15 C 0.8526(9) 0.5990(4) 0.5553(5) 0.0334(11) Uani 0.526(19) 1 d D U P B 1
H15A H 0.790764 0.574027 0.548808 0.050 Uiso 0.526(19) 1 calc R U P B 1
H15B H 0.887404 0.602323 0.606682 0.050 Uiso 0.526(19) 1 calc R U P B 1
H15C H 0.898835 0.579969 0.530201 0.050 Uiso 0.526(19) 1 calc R U P B 1
C16 C 0.9239(7) 0.7014(5) 0.5367(5) 0.0305(11) Uani 0.526(19) 1 d D U P B 1
H16A H 0.970968 0.682938 0.511902 0.046 Uiso 0.526(19) 1 calc R U P B 1
H16B H 0.958162 0.704899 0.588173 0.046 Uiso 0.526(19) 1 calc R U P B 1
H16C H 0.903779 0.742021 0.516752 0.046 Uiso 0.526(19) 1 calc R U P B 1
C14A C 0.7547(7) 0.6400(5) 0.4521(4) 0.0389(12) Uani 0.474(19) 1 d D U P B 2
H14D H 0.724588 0.676191 0.424722 0.058 Uiso 0.474(19) 1 calc R U P B 2
H14E H 0.699825 0.613624 0.459287 0.058 Uiso 0.474(19) 1 calc R U P B 2
H14F H 0.795555 0.617719 0.425424 0.058 Uiso 0.474(19) 1 calc R U P B 2
C15A C 0.8610(9) 0.5996(5) 0.5724(5) 0.0311(11) Uani 0.474(19) 1 d D U P B 2
H15D H 0.801189 0.574667 0.573180 0.047 Uiso 0.474(19) 1 calc R U P B 2
H15E H 0.897444 0.611141 0.621709 0.047 Uiso 0.474(19) 1 calc R U P B 2
H15F H 0.907078 0.576141 0.550995 0.047 Uiso 0.474(19) 1 calc R U P B 2
C16A C 0.9092(8) 0.6969(5) 0.5222(6) 0.0329(11) Uani 0.474(19) 1 d D U P B 2
H16D H 0.952826 0.674514 0.497644 0.049 Uiso 0.474(19) 1 calc R U P B 2
H16E H 0.949138 0.707402 0.570985 0.049 Uiso 0.474(19) 1 calc R U P B 2
H16F H 0.884099 0.734218 0.495387 0.049 Uiso 0.474(19) 1 calc R U P B 2
C17 C 0.89566(12) 0.71986(7) 0.76971(8) 0.0284(3) Uani 1 1 d D U . . .
C18 C 0.92414(18) 0.66327(10) 0.81406(11) 0.0437(5) Uani 0.883(3) 1 d D U P C 1
H18A H 0.862121 0.639568 0.812362 0.066 Uiso 0.883(3) 1 calc R U P C 1
H18B H 0.957618 0.674498 0.864001 0.066 Uiso 0.883(3) 1 calc R U P C 1
H18C H 0.971309 0.638744 0.794825 0.066 Uiso 0.883(3) 1 calc R U P C 1
C19 C 0.98625(17) 0.76055(12) 0.77249(12) 0.0487(6) Uani 0.883(3) 1 d D U P C 1
H19A H 1.037554 0.738105 0.755098 0.073 Uiso 0.883(3) 1 calc R U P C 1
H19B H 1.016536 0.773699 0.822194 0.073 Uiso 0.883(3) 1 calc R U P C 1
H19C H 0.963636 0.796327 0.741972 0.073 Uiso 0.883(3) 1 calc R U P C 1
C20 C 0.81403(16) 0.75597(10) 0.79576(10) 0.0386(5) Uani 0.883(3) 1 d D U P C 1
H20A H 0.792824 0.791775 0.765021 0.058 Uiso 0.883(3) 1 calc R U P C 1
H20B H 0.843230 0.769123 0.845598 0.058 Uiso 0.883(3) 1 calc R U P C 1
H20C H 0.754328 0.729885 0.793157 0.058 Uiso 0.883(3) 1 calc R U P C 1
C18A C 0.8425(10) 0.6790(5) 0.8111(7) 0.034(3) Uani 0.117(3) 1 d D U P C 2
H18D H 0.769563 0.689592 0.799656 0.051 Uiso 0.117(3) 1 calc R U P C 2
H18E H 0.873552 0.684351 0.862835 0.051 Uiso 0.117(3) 1 calc R U P C 2
H18F H 0.849919 0.636465 0.797899 0.051 Uiso 0.117(3) 1 calc R U P C 2
C19A C 1.0065(7) 0.6928(7) 0.7829(9) 0.050(3) Uani 0.117(3) 1 d D U P C 2
H19D H 1.002362 0.648252 0.778976 0.075 Uiso 0.117(3) 1 calc R U P C 2
H19E H 1.047650 0.704143 0.831081 0.075 Uiso 0.117(3) 1 calc R U P C 2
H19F H 1.038637 0.708927 0.746805 0.075 Uiso 0.117(3) 1 calc R U P C 2
C20A C 0.9011(13) 0.7859(3) 0.7839(9) 0.052(3) Uani 0.117(3) 1 d D U P C 2
H20D H 0.943840 0.805267 0.756323 0.078 Uiso 0.117(3) 1 calc R U P C 2
H20E H 0.931319 0.793110 0.835374 0.078 Uiso 0.117(3) 1 calc R U P C 2
H20F H 0.831919 0.803302 0.769459 0.078 Uiso 0.117(3) 1 calc R U P C 2
C21 C 0.77489(11) 0.85241(7) 0.57837(8) 0.0256(3) Uani 1 1 d . . . . .
C22 C 0.86595(13) 0.88739(8) 0.56639(11) 0.0397(4) Uani 1 1 d . . . . .
H22A H 0.901474 0.862211 0.538605 0.060 Uiso 1 1 calc R U . . .
H22B H 0.913332 0.897523 0.612991 0.060 Uiso 1 1 calc R U . . .
H22C H 0.841752 0.924981 0.539851 0.060 Uiso 1 1 calc R U . . .
C23 C 0.72066(14) 0.88960(8) 0.62340(10) 0.0369(4) Uani 1 1 d . . . . .
H23A H 0.697881 0.928377 0.599177 0.055 Uiso 1 1 calc R U . . .
H23B H 0.767980 0.897544 0.670695 0.055 Uiso 1 1 calc R U . . .
H23C H 0.661065 0.866940 0.629425 0.055 Uiso 1 1 calc R U . . .
C24 C 0.70096(14) 0.83437(8) 0.50721(9) 0.0383(4) Uani 1 1 d . . . . .
H24A H 0.673956 0.871133 0.479810 0.058 Uiso 1 1 calc R U . . .
H24B H 0.644139 0.810852 0.516356 0.058 Uiso 1 1 calc R U . . .
H24C H 0.737100 0.809503 0.479539 0.058 Uiso 1 1 calc R U . . .
C25 C 0.54030(11) 0.88835(7) 0.83198(8) 0.0252(3) Uani 1 1 d . . . . .
C26 C 0.55913(14) 0.82518(8) 0.86480(9) 0.0363(4) Uani 1 1 d . . . . .
H26A H 0.570684 0.796460 0.828843 0.055 Uiso 1 1 calc R U . . .
H26B H 0.499197 0.812237 0.880519 0.055 Uiso 1 1 calc R U . . .
H26C H 0.619673 0.826046 0.906251 0.055 Uiso 1 1 calc R U . . .
C27 C 0.62989(12) 0.90792(9) 0.80311(10) 0.0387(4) Uani 1 1 d . . . . .
H27A H 0.638591 0.878572 0.766890 0.058 Uiso 1 1 calc R U . . .
H27B H 0.692729 0.909417 0.842714 0.058 Uiso 1 1 calc R U . . .
H27C H 0.615952 0.948374 0.781143 0.058 Uiso 1 1 calc R U . . .
C28 C 0.52231(14) 0.93440(9) 0.88646(9) 0.0406(4) Uani 1 1 d . . . . .
H28A H 0.508081 0.974480 0.863573 0.061 Uiso 1 1 calc R U . . .
H28B H 0.583624 0.936890 0.927202 0.061 Uiso 1 1 calc R U . . .
H28C H 0.463633 0.921439 0.903642 0.061 Uiso 1 1 calc R U . . .
C29 C 0.50627(13) 1.01273(7) 0.60202(10) 0.0355(4) Uani 1 1 d . . . . .
H29A H 0.532803 0.990432 0.566765 0.053 Uiso 1 1 calc R U . . .
H29B H 0.560891 1.017380 0.646762 0.053 Uiso 1 1 calc R U . . .
H29C H 0.482410 1.053042 0.582824 0.053 Uiso 1 1 calc R U . . .
C30 C 0.37794(16) 1.00945(8) 0.67441(11) 0.0428(5) Uani 1 1 d . . . . .
H30A H 0.353051 1.050170 0.657436 0.064 Uiso 1 1 calc R U . . .
H30B H 0.433687 1.013049 0.718694 0.064 Uiso 1 1 calc R U . . .
H30C H 0.321676 0.985706 0.684044 0.064 Uiso 1 1 calc R U . . .
C31 C 0.41736(12) 0.97753(7) 0.61710(9) 0.0286(3) Uani 1 1 d . . . . .
C32 C 0.33180(14) 0.96854(9) 0.54846(10) 0.0426(4) Uani 1 1 d . . . . .
H32A H 0.304314 1.008296 0.529546 0.064 Uiso 1 1 calc R U . . .
H32B H 0.276983 0.944007 0.558963 0.064 Uiso 1 1 calc R U . . .
H32C H 0.358969 0.947506 0.512640 0.064 Uiso 1 1 calc R U . . .
C33 C 0.22382(11) 0.83131(7) 0.69030(8) 0.0234(3) Uani 1 1 d . . . . .
C34 C 0.18903(12) 0.87964(7) 0.73499(9) 0.0307(3) Uani 1 1 d . . . . .
H34A H 0.161259 0.914640 0.704419 0.046 Uiso 1 1 calc R U . . .
H34B H 0.247589 0.892791 0.774088 0.046 Uiso 1 1 calc R U . . .
H34C H 0.135792 0.862690 0.755293 0.046 Uiso 1 1 calc R U . . .
C35 C 0.13606(12) 0.81313(8) 0.62613(9) 0.0339(4) Uani 1 1 d . . . . .
H35A H 0.113810 0.848676 0.595130 0.051 Uiso 1 1 calc R U . . .
H35B H 0.078542 0.797929 0.643155 0.051 Uiso 1 1 calc R U . . .
H35C H 0.159315 0.781087 0.598762 0.051 Uiso 1 1 calc R U . . .
C36 C 0.26778(12) 0.77615(7) 0.73615(9) 0.0301(3) Uani 1 1 d . . . . .
H36A H 0.291768 0.746223 0.706583 0.045 Uiso 1 1 calc R U . . .
H36B H 0.214456 0.757745 0.755255 0.045 Uiso 1 1 calc R U . . .
H36C H 0.325401 0.788993 0.776129 0.045 Uiso 1 1 calc R U . . .
C37 C 0.3419(8) 0.7348(6) 0.5449(5) 0.0334(9) Uani 0.557(14) 1 d D U P D 1
H37A H 0.328028 0.743157 0.591865 0.040 Uiso 0.557(14) 1 calc R U P D 1
H37B H 0.304735 0.696995 0.525394 0.040 Uiso 0.557(14) 1 calc R U P D 1
C38 C 0.2991(5) 0.7874(4) 0.4935(3) 0.0380(11) Uani 0.557(14) 1 d D U P D 1
H38A H 0.308355 0.778396 0.445890 0.057 Uiso 0.557(14) 1 calc R U P D 1
H38B H 0.335655 0.825040 0.512061 0.057 Uiso 0.557(14) 1 calc R U P D 1
H38C H 0.225836 0.792456 0.489797 0.057 Uiso 0.557(14) 1 calc R U P D 1
C39 C 0.4850(15) 0.7008(6) 0.4963(10) 0.0287(9) Uani 0.557(14) 1 d D U P D 1
H39A H 0.559699 0.692870 0.512212 0.034 Uiso 0.557(14) 1 calc R U P D 1
H39B H 0.472717 0.731911 0.457712 0.034 Uiso 0.557(14) 1 calc R U P D 1
C40 C 0.4292(6) 0.6422(5) 0.4662(5) 0.0352(11) Uani 0.557(14) 1 d D U P D 1
H40A H 0.356336 0.650924 0.445065 0.053 Uiso 0.557(14) 1 calc R U P D 1
H40B H 0.436481 0.612408 0.505128 0.053 Uiso 0.557(14) 1 calc R U P D 1
H40C H 0.459065 0.625559 0.429159 0.053 Uiso 0.557(14) 1 calc R U P D 1
C37A C 0.3413(11) 0.7425(7) 0.5363(7) 0.0343(10) Uani 0.443(14) 1 d D U P D 2
H37C H 0.316343 0.745323 0.580016 0.041 Uiso 0.443(14) 1 calc R U P D 2
H37D H 0.300037 0.711336 0.504176 0.041 Uiso 0.443(14) 1 calc R U P D 2
C38A C 0.3285(7) 0.8039(4) 0.4981(4) 0.0389(12) Uani 0.443(14) 1 d D U P D 2
H38D H 0.339917 0.799105 0.450290 0.058 Uiso 0.443(14) 1 calc R U P D 2
H38E H 0.378436 0.832918 0.526261 0.058 Uiso 0.443(14) 1 calc R U P D 2
H38F H 0.258880 0.819251 0.493120 0.058 Uiso 0.443(14) 1 calc R U P D 2
C39A C 0.4907(19) 0.7060(7) 0.4951(12) 0.0285(10) Uani 0.443(14) 1 d D U P D 2
H39C H 0.566645 0.706187 0.511021 0.034 Uiso 0.443(14) 1 calc R U P D 2
H39D H 0.469301 0.736787 0.456503 0.034 Uiso 0.443(14) 1 calc R U P D 2
C40A C 0.4554(7) 0.6438(6) 0.4639(6) 0.0303(12) Uani 0.443(14) 1 d D U P D 2
H40D H 0.381104 0.644524 0.442213 0.045 Uiso 0.443(14) 1 calc R U P D 2
H40E H 0.471852 0.613186 0.502238 0.045 Uiso 0.443(14) 1 calc R U P D 2
H40F H 0.490429 0.633518 0.427005 0.045 Uiso 0.443(14) 1 calc R U P D 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'
N N 0.0061 0.0033 '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
O5 Ti1 O9 113.31(5) . . ?
O5 Ti1 O1 111.01(5) . . ?
O9 Ti1 O1 107.85(5) . . ?
O5 Ti1 N1 105.03(5) . . ?
O9 Ti1 N1 108.86(5) . . ?
O1 Ti1 N1 110.76(5) . . ?
O1 Si1 O2 111.63(5) . . ?
O1 Si1 O4 105.59(5) . . ?
O2 Si1 O4 114.18(6) . . ?
O1 Si1 O3 112.03(6) . . ?
O2 Si1 O3 106.55(6) . . ?
O4 Si1 O3 106.85(6) . . ?
O7 Si2 O6 108.07(6) . . ?
O7 Si2 O8 107.27(6) . . ?
O6 Si2 O8 113.80(6) . . ?
O7 Si2 O5 112.30(6) . . ?
O6 Si2 O5 104.72(5) . . ?
O8 Si2 O5 110.76(5) . . ?
O9 Si3 O11 105.02(5) . . ?
O9 Si3 O12 112.76(5) . . ?
O11 Si3 O12 107.72(5) . . ?
O9 Si3 O10 110.34(5) . . ?
O11 Si3 O10 113.38(5) . . ?
O12 Si3 O10 107.68(5) . . ?
Si1 O1 Ti1 139.66(6) . . ?
C1 O2 Si1 132.83(10) . . ?
C5 O3 Si1 131.41(9) . . ?
C9 O4 Si1 129.18(16) . . ?
C9A O4 Si1 134.3(4) . . ?
Si2 O5 Ti1 170.57(7) . . ?
C13 O6 Si2 132.33(10) . . ?
C17 O7 Si2 130.21(10) . . ?
C21 O8 Si2 132.48(9) . . ?
Si3 O9 Ti1 162.47(7) . . ?
C25 O10 Si3 130.52(9) . . ?
C31 O11 Si3 131.45(9) . . ?
C33 O12 Si3 132.63(9) . . ?
C37 N1 C39 117.2(9) . . ?
C39A N1 C37A 114.4(11) . . ?
C37 N1 Ti1 115.0(5) . . ?
C39 N1 Ti1 127.5(9) . . ?
C39A N1 Ti1 125.6(10) . . ?
C37A N1 Ti1 119.3(6) . . ?
O3 C5 C6 110.98(13) . . ?
O3 C5 C8 105.17(13) . . ?
C6 C5 C8 109.90(15) . . ?
O3 C5 C7 108.21(14) . . ?
C6 C5 C7 111.72(15) . . ?
C8 C5 C7 110.65(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4A C1 O2 115.9(10) . . ?
O2 C1 C3 110.2(3) . . ?
O2 C1 C2 105.6(11) . . ?
C3 C1 C2 113.1(8) . . ?
C4A C1 C2A 116(2) . . ?
O2 C1 C2A 105(3) . . ?
O2 C1 C4 108.5(3) . . ?
C3 C1 C4 110.2(3) . . ?
C2 C1 C4 109.1(8) . . ?
C4A C1 C3A 112.1(8) . . ?
O2 C1 C3A 101.3(7) . . ?
C2A C1 C3A 105.6(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C9 C12 104.3(2) . . ?
O4 C9 C10 111.2(3) . . ?
C12 C9 C10 110.0(3) . . ?
O4 C9 C11 111.4(2) . . ?
C12 C9 C11 110.5(3) . . ?
C10 C9 C11 109.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C2A H2D 109.5 . . ?
C1 C2A H2E 109.5 . . ?
H2D C2A H2E 109.5 . . ?
C1 C2A H2F 109.5 . . ?
H2D C2A H2F 109.5 . . ?
H2E C2A H2F 109.5 . . ?
C1 C3A H3D 109.5 . . ?
C1 C3A H3E 109.5 . . ?
H3D C3A H3E 109.5 . . ?
C1 C3A H3F 109.5 . . ?
H3D C3A H3F 109.5 . . ?
H3E C3A H3F 109.5 . . ?
C1 C4A H4D 109.5 . . ?
C1 C4A H4E 109.5 . . ?
H4D C4A H4E 109.5 . . ?
C1 C4A H4F 109.5 . . ?
H4D C4A H4F 109.5 . . ?
H4E C4A H4F 109.5 . . ?
O4 C9A C11A 103.3(6) . . ?
O4 C9A C10A 107.1(8) . . ?
C11A C9A C10A 113.3(8) . . ?
O4 C9A C12A 110.2(6) . . ?
C11A C9A C12A 111.3(7) . . ?
C10A C9A C12A 111.2(8) . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9A C11A H11D 109.5 . . ?
C9A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C9A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9A C12A H12D 109.5 . . ?
C9A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C9A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C16A C13 O6 113.7(5) . . ?
O6 C13 C15 111.4(4) . . ?
O6 C13 C14 106.0(3) . . ?
C15 C13 C14 112.8(4) . . ?
C16A C13 C14A 114.6(5) . . ?
O6 C13 C14A 103.6(3) . . ?
O6 C13 C16 108.4(4) . . ?
C15 C13 C16 110.2(5) . . ?
C14 C13 C16 107.8(4) . . ?
C16A C13 C15A 111.3(6) . . ?
O6 C13 C15A 104.7(5) . . ?
C14A C13 C15A 108.1(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O7 C17 C20A 117.8(6) . . ?
O7 C17 C18 106.46(14) . . ?
O7 C17 C18A 102.8(5) . . ?
C20A C17 C18A 119.7(7) . . ?
O7 C17 C19 108.53(13) . . ?
C18 C17 C19 112.86(16) . . ?
O7 C17 C20 110.10(12) . . ?
C18 C17 C20 109.65(15) . . ?
C19 C17 C20 109.20(17) . . ?
O7 C17 C19A 98.9(6) . . ?
C20A C17 C19A 110.1(7) . . ?
C18A C17 C19A 105.0(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
O8 C21 C23 108.69(12) . . ?
O8 C21 C24 110.78(12) . . ?
C23 C21 C24 110.82(14) . . ?
O8 C21 C22 104.83(12) . . ?
C23 C21 C22 110.50(14) . . ?
C24 C21 C22 111.04(14) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O10 C25 C26 108.63(12) . . ?
O10 C25 C28 105.06(12) . . ?
C26 C25 C28 111.01(14) . . ?
O10 C25 C27 110.88(12) . . ?
C26 C25 C27 110.41(14) . . ?
C28 C25 C27 110.72(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 H29A 109.5 . . ?
C31 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C31 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O11 C31 C30 110.75(12) . . ?
O11 C31 C32 108.13(13) . . ?
C30 C31 C32 111.08(15) . . ?
O11 C31 C29 105.13(12) . . ?
C30 C31 C29 110.69(14) . . ?
C32 C31 C29 110.88(14) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O12 C33 C34 107.96(12) . . ?
O12 C33 C35 105.57(12) . . ?
C34 C33 C35 110.62(13) . . ?
O12 C33 C36 110.27(11) . . ?
C34 C33 C36 110.97(13) . . ?
C35 C33 C36 111.27(13) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 C38 114.3(7) . . ?
N1 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
N1 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C39 C40 112.0(9) . . ?
N1 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
N1 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C37A C38A 109.9(10) . . ?
N1 C37A H37C 109.7 . . ?
C38A C37A H37C 109.7 . . ?
N1 C37A H37D 109.7 . . ?
C38A C37A H37D 109.7 . . ?
H37C C37A H37D 108.2 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N1 C39A C40A 114.9(11) . . ?
N1 C39A H39C 108.5 . . ?
C40A C39A H39C 108.5 . . ?
N1 C39A H39D 108.6 . . ?
C40A C39A H39D 108.6 . . ?
H39C C39A H39D 107.5 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 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 O5 1.7975(10) . ?
Ti1 O9 1.8131(9) . ?
Ti1 O1 1.8366(10) . ?
Ti1 N1 1.8560(12) . ?
Si1 O1 1.6156(10) . ?
Si1 O2 1.6196(10) . ?
Si1 O4 1.6200(11) . ?
Si1 O3 1.6272(11) . ?
Si2 O7 1.6165(10) . ?
Si2 O6 1.6167(10) . ?
Si2 O8 1.6173(11) . ?
Si2 O5 1.6205(10) . ?
Si3 O9 1.6172(10) . ?
Si3 O11 1.6175(10) . ?
Si3 O12 1.6180(10) . ?
Si3 O10 1.6254(10) . ?
O2 C1 1.4449(18) . ?
O3 C5 1.4424(19) . ?
O4 C9 1.455(4) . ?
O4 C9A 1.457(9) . ?
O6 C13 1.4486(17) . ?
O7 C17 1.4498(18) . ?
O8 C21 1.4480(17) . ?
O10 C25 1.4444(17) . ?
O11 C31 1.4454(17) . ?
O12 C33 1.4513(17) . ?
N1 C37 1.449(10) . ?
N1 C39 1.454(10) . ?
N1 C39A 1.482(14) . ?
N1 C37A 1.483(12) . ?
C5 C6 1.518(2) . ?
C5 C8 1.524(2) . ?
C5 C7 1.525(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 C4A 1.402(19) . ?
C1 C3 1.486(6) . ?
C1 C2 1.508(12) . ?
C1 C2A 1.53(3) . ?
C1 C4 1.562(6) . ?
C1 C3A 1.603(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C9 C12 1.501(4) . ?
C9 C10 1.520(5) . ?
C9 C11 1.524(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 . ?
C2A H2D 0.9800 . ?
C2A H2E 0.9800 . ?
C2A H2F 0.9800 . ?
C3A H3D 0.9800 . ?
C3A H3E 0.9800 . ?
C3A H3F 0.9800 . ?
C4A H4D 0.9800 . ?
C4A H4E 0.9800 . ?
C4A H4F 0.9800 . ?
C9A C11A 1.472(10) . ?
C9A C10A 1.539(11) . ?
C9A C12A 1.545(9) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 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 . ?
C13 C16A 1.428(11) . ?
C13 C15 1.458(9) . ?
C13 C14 1.533(6) . ?
C13 C14A 1.540(7) . ?
C13 C16 1.598(8) . ?
C13 C15A 1.600(9) . ?
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 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 C20A 1.474(7) . ?
C17 C18 1.499(2) . ?
C17 C18A 1.505(7) . ?
C17 C19 1.505(2) . ?
C17 C20 1.547(2) . ?
C17 C19A 1.569(7) . ?
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 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 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 . ?
C21 C23 1.516(2) . ?
C21 C24 1.519(2) . ?
C21 C22 1.520(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 1.517(2) . ?
C25 C28 1.523(2) . ?
C25 C27 1.524(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 1.521(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.520(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.521(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.518(2) . ?
C33 C35 1.522(2) . ?
C33 C36 1.523(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.531(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.526(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C37A C38A 1.523(9) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A C40A 1.516(10) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Si1 O1 Ti1 178.38(9) . . . . ?
O4 Si1 O1 Ti1 -56.99(11) . . . . ?
O3 Si1 O1 Ti1 58.96(11) . . . . ?
O5 Ti1 O1 Si1 -108.88(10) . . . . ?
O9 Ti1 O1 Si1 126.43(9) . . . . ?
N1 Ti1 O1 Si1 7.40(11) . . . . ?
O1 Si1 O2 C1 42.24(15) . . . . ?
O4 Si1 O2 C1 -77.44(14) . . . . ?
O3 Si1 O2 C1 164.84(13) . . . . ?
O1 Si1 O3 C5 79.20(14) . . . . ?
O2 Si1 O3 C5 -43.15(14) . . . . ?
O4 Si1 O3 C5 -165.61(13) . . . . ?
O1 Si1 O4 C9 164.73(19) . . . . ?
O2 Si1 O4 C9 -72.3(2) . . . . ?
O3 Si1 O4 C9 45.3(2) . . . . ?
O1 Si1 O4 C9A -172.4(5) . . . . ?
O2 Si1 O4 C9A -49.4(5) . . . . ?
O3 Si1 O4 C9A 68.1(5) . . . . ?
O7 Si2 O6 C13 -51.58(15) . . . . ?
O8 Si2 O6 C13 67.44(15) . . . . ?
O5 Si2 O6 C13 -171.48(13) . . . . ?
O6 Si2 O7 C17 179.84(11) . . . . ?
O8 Si2 O7 C17 56.76(13) . . . . ?
O5 Si2 O7 C17 -65.16(13) . . . . ?
O7 Si2 O8 C21 -166.75(12) . . . . ?
O6 Si2 O8 C21 73.77(13) . . . . ?
O5 Si2 O8 C21 -43.88(14) . . . . ?
O11 Si3 O9 Ti1 -81.6(2) . . . . ?
O12 Si3 O9 Ti1 35.4(2) . . . . ?
O10 Si3 O9 Ti1 155.9(2) . . . . ?
O5 Ti1 O9 Si3 126.1(2) . . . . ?
O1 Ti1 O9 Si3 -110.6(2) . . . . ?
N1 Ti1 O9 Si3 9.7(2) . . . . ?
O9 Si3 O10 C25 41.08(13) . . . . ?
O11 Si3 O10 C25 -76.40(13) . . . . ?
O12 Si3 O10 C25 164.53(11) . . . . ?
O9 Si3 O11 C31 168.08(12) . . . . ?
O12 Si3 O11 C31 47.68(14) . . . . ?
O10 Si3 O11 C31 -71.37(14) . . . . ?
O9 Si3 O12 C33 81.85(13) . . . . ?
O11 Si3 O12 C33 -162.74(11) . . . . ?
O10 Si3 O12 C33 -40.12(13) . . . . ?
O5 Ti1 N1 C37 -166.0(5) . . . . ?
O9 Ti1 N1 C37 -44.4(5) . . . . ?
O1 Ti1 N1 C37 74.0(5) . . . . ?
O5 Ti1 N1 C39 19.5(7) . . . . ?
O9 Ti1 N1 C39 141.1(7) . . . . ?
O1 Ti1 N1 C39 -100.5(7) . . . . ?
O5 Ti1 N1 C39A 13.1(8) . . . . ?
O9 Ti1 N1 C39A 134.8(8) . . . . ?
O1 Ti1 N1 C39A -106.8(8) . . . . ?
O5 Ti1 N1 C37A -156.9(7) . . . . ?
O9 Ti1 N1 C37A -35.3(7) . . . . ?
O1 Ti1 N1 C37A 83.1(7) . . . . ?
Si1 O3 C5 C6 -37.1(2) . . . . ?
Si1 O3 C5 C8 -155.85(11) . . . . ?
Si1 O3 C5 C7 85.86(16) . . . . ?
Si1 O2 C1 C4A 25.4(9) . . . . ?
Si1 O2 C1 C3 -80.7(3) . . . . ?
Si1 O2 C1 C2 156.8(7) . . . . ?
Si1 O2 C1 C2A 154.1(17) . . . . ?
Si1 O2 C1 C4 40.0(3) . . . . ?
Si1 O2 C1 C3A -96.2(6) . . . . ?
Si1 O4 C9 C12 163.49(17) . . . . ?
Si1 O4 C9 C10 45.0(4) . . . . ?
Si1 O4 C9 C11 -77.2(3) . . . . ?
Si1 O4 C9A C11A -113.0(5) . . . . ?
Si1 O4 C9A C10A 6.9(10) . . . . ?
Si1 O4 C9A C12A 128.0(5) . . . . ?
Si2 O6 C13 C16A -40.1(5) . . . . ?
Si2 O6 C13 C15 90.6(5) . . . . ?
Si2 O6 C13 C14 -146.4(4) . . . . ?
Si2 O6 C13 C14A -165.1(5) . . . . ?
Si2 O6 C13 C16 -30.9(4) . . . . ?
Si2 O6 C13 C15A 81.7(4) . . . . ?
Si2 O7 C17 C20A -26.4(8) . . . . ?
Si2 O7 C17 C18 153.66(13) . . . . ?
Si2 O7 C17 C18A 107.5(6) . . . . ?
Si2 O7 C17 C19 -84.59(18) . . . . ?
Si2 O7 C17 C20 34.88(19) . . . . ?
Si2 O7 C17 C19A -144.8(6) . . . . ?
Si2 O8 C21 C23 83.81(16) . . . . ?
Si2 O8 C21 C24 -38.18(18) . . . . ?
Si2 O8 C21 C22 -158.03(12) . . . . ?
Si3 O10 C25 C26 -84.43(15) . . . . ?
Si3 O10 C25 C28 156.72(11) . . . . ?
Si3 O10 C25 C27 37.07(18) . . . . ?
Si3 O11 C31 C30 36.8(2) . . . . ?
Si3 O11 C31 C32 -85.15(16) . . . . ?
Si3 O11 C31 C29 156.37(11) . . . . ?
Si3 O12 C33 C34 84.46(15) . . . . ?
Si3 O12 C33 C35 -157.20(11) . . . . ?
Si3 O12 C33 C36 -36.92(18) . . . . ?
C39 N1 C37 C38 -69.0(12) . . . . ?
Ti1 N1 C37 C38 115.9(7) . . . . ?
C37 N1 C39 C40 -54.6(14) . . . . ?
Ti1 N1 C39 C40 119.8(10) . . . . ?
C39A N1 C37A C38A -71.8(13) . . . . ?
Ti1 N1 C37A C38A 99.3(8) . . . . ?
C37A N1 C39A C40A -74.2(18) . . . . ?
Ti1 N1 C39A C40A 115.3(14) . . . . ?
