#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:20:29 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229316 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/66/7046619.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_7046619
loop_
_publ_author_name
'Miller-Shakesby, David M'
'Nigam, Shubhanchi'
'Hughes, David L.'
'Lopez-Estelles, Enrique'
'Elsegood, Mark R. J.'
'Cawthorne, Christopher J.'
'Archibald, Stephen J.'
'Redshaw, Carl'
_publ_section_title
;
 Synthesis, crystal structure, and cytotoxicity studies of titanacalix[4
 and 8]arene complexes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8992
_journal_page_last               8999
_journal_paper_doi               10.1039/c8dt01992d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C94.62 H116.35 Cl2.69 N2 O11.96 Si1.31 Ti4, 10(C2 H3 N)'
_chemical_formula_sum
'C114.62 H146.35 Cl2.69 N12 O11.96 Si1.31 Ti4'
_chemical_formula_weight         2207.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-06-08 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.2143(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.7283(3)
_cell_length_b                   14.26944(14)
_cell_length_c                   28.7967(3)
_cell_measurement_reflns_used    59808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5610
_cell_measurement_theta_min      1.5920
_cell_volume                     12154.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT, (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
; 
Rigaku FRE+ equipped with HF Varimax confocal mirrors 
and an AFC10 goniometer and HG Saturn 724+ detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            97082
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.360
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Cut Needle'
_exptl_crystal_F_000             4663
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         13919
_refine_ls_number_restraints     411
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0478P)²+36.0626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13137
_reflns_number_total             13919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01992d1.cif
_cod_data_source_block           cr543
_cod_depositor_comments
'Adding full bibliography for 7046618--7046620.cif.'
_cod_database_code               7046619
_shelx_shelxl_version_number     2018/3
_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   0.877
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.46551(2) 0.45508(3) 0.27466(2) 0.02076(10) Uani 1 1 d D . . . .
Ti2 Ti 0.41708(2) 0.37472(3) 0.16393(2) 0.02270(10) Uani 1 1 d D . . . .
Cl1 Cl 0.44142(3) 0.22446(5) 0.18775(2) 0.04000(17) Uani 1 1 d D . . . .
Cl2X Cl 0.44938(13) 0.6095(2) 0.27729(14) 0.0577(9) Uani 0.346(3) 1 d D U P A 2
O1 O 0.42202(5) 0.36969(12) 0.10323(6) 0.0254(3) Uani 1 1 d . . . . .
O2 O 0.35605(5) 0.36134(12) 0.14295(6) 0.0237(3) Uani 1 1 d . . . . .
O3 O 0.40787(5) 0.39900(12) 0.23409(6) 0.0226(3) Uani 1 1 d . . . . .
O4 O 0.46425(5) 0.41145(12) 0.33216(6) 0.0231(3) Uani 1 1 d . . . . .
O5 O 0.47131(5) 0.43655(14) 0.20851(6) 0.0291(4) Uani 1 1 d . . . . .
C1 C 0.40517(8) 0.39628(17) 0.05433(8) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.43375(7) 0.44732(17) 0.03609(8) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.41723(8) 0.47773(17) -0.01304(8) 0.0250(5) Uani 1 1 d . . . . .
H3 H 0.436510 0.512816 -0.025205 0.030 Uiso 1 1 calc R U . . .
C4 C 0.37281(8) 0.45819(18) -0.04540(8) 0.0262(5) Uani 1 1 d . . . . .
C5 C 0.34571(8) 0.40694(18) -0.02625(8) 0.0264(5) Uani 1 1 d . . . . .
H5 H 0.315652 0.392829 -0.047521 0.032 Uiso 1 1 calc R U . . .
C6 C 0.36074(8) 0.37493(17) 0.02323(8) 0.0245(5) Uani 1 1 d . . . . .
C7 C 0.35650(8) 0.4958(2) -0.09883(9) 0.0318(5) Uani 1 1 d . . . . .
C8 C 0.30670(9) 0.4715(2) -0.12794(10) 0.0404(7) Uani 1 1 d . . . . .
H8A H 0.287885 0.496992 -0.110436 0.061 Uiso 1 1 calc R U . . .
H8B H 0.303129 0.403266 -0.130555 0.061 Uiso 1 1 calc R U . . .
H8C H 0.297317 0.498767 -0.161391 0.061 Uiso 1 1 calc R U . . .
C9 C 0.36170(9) 0.6023(2) -0.09765(10) 0.0400(6) Uani 1 1 d . . . . .
H9A H 0.343734 0.629921 -0.079723 0.060 Uiso 1 1 calc R U . . .
H9B H 0.351118 0.626486 -0.131806 0.060 Uiso 1 1 calc R U . . .
H9C H 0.393603 0.618730 -0.080671 0.060 Uiso 1 1 calc R U . . .
C10 C 0.38526(10) 0.4523(3) -0.12648(10) 0.0430(7) Uani 1 1 d . . . . .
H10A H 0.374841 0.476005 -0.160730 0.065 Uiso 1 1 calc R U . . .
H10B H 0.382170 0.383925 -0.126989 0.065 Uiso 1 1 calc R U . . .
H10C H 0.417065 0.469296 -0.109306 0.065 Uiso 1 1 calc R U . . .
C11 C 0.32734(8) 0.32275(18) 0.04068(8) 0.0263(5) Uani 1 1 d . . . . .
H11A H 0.305304 0.288627 0.012304 0.032 Uiso 1 1 calc R U . . .
H11B H 0.343693 0.276317 0.066447 0.032 Uiso 1 1 calc R U . . .
C12 C 0.31925(7) 0.40928(17) 0.11335(8) 0.0237(4) Uani 1 1 d . . . . .
C13 C 0.30256(8) 0.39121(18) 0.06197(8) 0.0256(5) Uani 1 1 d . . . . .
C14 C 0.26626(8) 0.4450(2) 0.03179(9) 0.0306(5) Uani 1 1 d . . . . .
H14 H 0.253977 0.432352 -0.002938 0.037 Uiso 1 1 calc R U . . .
C15 C 0.24732(8) 0.5170(2) 0.05089(10) 0.0322(5) Uani 1 1 d . . . . .
C16 C 0.26528(8) 0.53295(18) 0.10245(9) 0.0294(5) Uani 1 1 d . . . . .
H16 H 0.252728 0.581176 0.116182 0.035 Uiso 1 1 calc R U . . .
C17 C 0.30123(8) 0.47961(18) 0.13419(9) 0.0255(5) Uani 1 1 d . . . . .
C18 C 0.20832(9) 0.5754(2) 0.01522(11) 0.0406(6) Uani 1 1 d . . . . .
C19 C 0.19507(10) 0.6561(2) 0.04160(12) 0.0482(8) Uani 1 1 d . . . . .
H19A H 0.184419 0.631313 0.067132 0.072 Uiso 1 1 calc R U . . .
H19B H 0.170886 0.692652 0.017337 0.072 Uiso 1 1 calc R U . . .
H19C H 0.221385 0.696531 0.057327 0.072 Uiso 1 1 calc R U . . .
C20 C 0.16726(10) 0.5112(3) -0.00845(13) 0.0512(8) Uani 1 1 d . . . . .
H20A H 0.175243 0.460942 -0.026940 0.077 Uiso 1 1 calc R U . . .
H20B H 0.142150 0.547843 -0.031262 0.077 Uiso 1 1 calc R U . . .
H20C H 0.158183 0.483988 0.017746 0.077 Uiso 1 1 calc R U . . .
C21 C 0.22311(12) 0.6160(3) -0.02651(12) 0.0521(8) Uani 1 1 d . . . . .
H21A H 0.250037 0.655093 -0.011601 0.078 Uiso 1 1 calc R U . . .
H21B H 0.198557 0.654014 -0.049218 0.078 Uiso 1 1 calc R U . . .
H21C H 0.230074 0.564453 -0.045068 0.078 Uiso 1 1 calc R U . . .
C22 C 0.32370(8) 0.50279(17) 0.18917(9) 0.0257(5) Uani 1 1 d . . . . .
H22A H 0.353776 0.530391 0.194822 0.031 Uiso 1 1 calc R U . . .
H22B H 0.305371 0.551011 0.197894 0.031 Uiso 1 1 calc R U . . .
C23 C 0.37074(8) 0.37243(17) 0.24592(8) 0.0238(4) Uani 1 1 d . . . . .
C24 C 0.32968(8) 0.42006(17) 0.22394(8) 0.0248(5) Uani 1 1 d . . . . .
C25 C 0.29191(8) 0.3897(2) 0.23387(9) 0.0294(5) Uani 1 1 d . . . . .
H25 H 0.264205 0.422570 0.219206 0.035 Uiso 1 1 calc R U . . .
C26 C 0.29327(8) 0.3135(2) 0.26430(9) 0.0325(6) Uani 1 1 d . . . . .
C27 C 0.33490(9) 0.26865(19) 0.28614(9) 0.0310(5) Uani 1 1 d . . . . .
H27 H 0.336864 0.216852 0.307543 0.037 Uiso 1 1 calc R U . . .
C28 C 0.37390(8) 0.29667(18) 0.27789(8) 0.0263(5) Uani 1 1 d . . . . .
C29 C 0.25064(9) 0.2763(3) 0.27208(10) 0.0456(8) Uani 1 1 d . . . . .
C30 C 0.21126(11) 0.3439(4) 0.25252(18) 0.0835(16) Uani 1 1 d . . . . .
H30A H 0.185149 0.318454 0.258834 0.125 Uiso 1 1 calc R U . . .
H30B H 0.203396 0.352613 0.216605 0.125 Uiso 1 1 calc R U . . .
H30C H 0.219773 0.404396 0.269470 0.125 Uiso 1 1 calc R U . . .
C31 C 0.23777(16) 0.1828(4) 0.24351(14) 0.0808(16) Uani 1 1 d . . . . .
H31A H 0.263136 0.138885 0.256031 0.121 Uiso 1 1 calc R U . . .
H31B H 0.230794 0.193949 0.207918 0.121 Uiso 1 1 calc R U . . .
H31C H 0.211222 0.156194 0.248429 0.121 Uiso 1 1 calc R U . . .
C32 C 0.26002(10) 0.2559(3) 0.32675(11) 0.0476(8) Uani 1 1 d . . . . .
H32A H 0.269411 0.313745 0.346127 0.071 Uiso 1 1 calc R U . . .
H32B H 0.284162 0.209160 0.338851 0.071 Uiso 1 1 calc R U . . .
H32C H 0.232523 0.231721 0.330516 0.071 Uiso 1 1 calc R U . . .
C33 C 0.41746(8) 0.24159(18) 0.30343(8) 0.0275(5) Uani 1 1 d . . . . .
H33A H 0.410263 0.173864 0.301482 0.033 Uiso 1 1 calc R U . . .
H33B H 0.438217 0.252330 0.285262 0.033 Uiso 1 1 calc R U . . .
C34 C 0.46500(7) 0.35310(17) 0.36955(8) 0.0226(4) Uani 1 1 d . . . . .
C35 C 0.44133(8) 0.26861(17) 0.35768(8) 0.0250(5) Uani 1 1 d . . . . .
C36 C 0.44032(8) 0.21173(18) 0.39665(9) 0.0266(5) Uani 1 1 d . . . . .
H36 H 0.423968 0.154468 0.389098 0.032 Uiso 1 1 calc R U . . .
C37 C 0.46275(8) 0.23670(18) 0.44662(8) 0.0255(5) Uani 1 1 d . . . . .
C38 C 0.48773(7) 0.31997(18) 0.45646(8) 0.0246(5) Uani 1 1 d . . . . .
H38 H 0.503983 0.336989 0.490111 0.029 Uiso 1 1 calc R U . . .
C39 C 0.48961(7) 0.37862(17) 0.41877(8) 0.0226(4) Uani 1 1 d . . . . .
C40 C 0.45994(8) 0.17818(19) 0.49000(9) 0.0299(5) Uani 1 1 d . . . . .
C41 C 0.43437(11) 0.0865(2) 0.47234(11) 0.0421(7) Uani 1 1 d . . . . .
H41A H 0.403474 0.100180 0.449768 0.063 Uiso 1 1 calc R U . . .
H41B H 0.433387 0.051262 0.501150 0.063 Uiso 1 1 calc R U . . .
H41C H 0.449823 0.049119 0.454767 0.063 Uiso 1 1 calc R U . . .
C42 C 0.43495(10) 0.2355(2) 0.51728(10) 0.0368(6) Uani 1 1 d . . . . .
H42A H 0.451613 0.293592 0.530032 0.055 Uiso 1 1 calc R U . . .
H42B H 0.432831 0.198776 0.545099 0.055 Uiso 1 1 calc R U . . .
H42C H 0.404486 0.250749 0.494080 0.055 Uiso 1 1 calc R U . . .
C43 C 0.50771(10) 0.1549(3) 0.52698(11) 0.0459(7) Uani 1 1 d . . . . .
H43A H 0.523971 0.118411 0.509974 0.069 Uiso 1 1 calc R U . . .
H43B H 0.505396 0.118360 0.554763 0.069 Uiso 1 1 calc R U . . .
H43C H 0.524154 0.213232 0.539723 0.069 Uiso 1 1 calc R U . . .
C44 C 0.51792(7) 0.46734(17) 0.43051(8) 0.0240(4) Uani 1 1 d . . . . .
H44A H 0.517631 0.495930 0.399069 0.029 Uiso 1 1 calc R U . . .
H44B H 0.504486 0.512845 0.447127 0.029 Uiso 1 1 calc R U . . .
N1 N 0.39964(7) 0.52572(15) 0.13884(8) 0.0284(4) Uani 1 1 d . . . . .
C45 C 0.38236(10) 0.5739(2) 0.10530(12) 0.0436(7) Uani 1 1 d . . . . .
C46 C 0.35778(13) 0.6291(3) 0.06067(15) 0.0621(10) Uani 1 1 d . . . . .
H46A H 0.325190 0.619950 0.051765 0.093 Uiso 1 1 calc R U . . .
H46B H 0.366639 0.608588 0.033017 0.093 Uiso 1 1 calc R U . . .
H46C H 0.365122 0.695623 0.067426 0.093 Uiso 1 1 calc R U . . .
O6 O 0.45920(12) 0.5750(3) 0.27618(13) 0.0290(7) Uani 0.654(3) 1 d . U P A 1
Si1 Si 0.46602(4) 0.69048(8) 0.27867(4) 0.0339(4) Uani 0.654(3) 1 d . U P A 1
O7 O 0.500000 0.7174(3) 0.250000 0.0638(16) Uani 0.654(3) 2 d S TU P A 1
C60 C 0.4091(2) 0.7419(4) 0.2453(3) 0.083(2) Uani 0.654(3) 1 d . U P A 1
H60A H 0.388362 0.722544 0.261800 0.124 Uiso 0.654(3) 1 calc R U P A 1
H60B H 0.397536 0.719865 0.210705 0.124 Uiso 0.654(3) 1 calc R U P A 1
H60C H 0.411322 0.810444 0.245753 0.124 Uiso 0.654(3) 1 calc R U P A 1
C61 C 0.4947(3) 0.7221(5) 0.3454(2) 0.088(2) Uani 0.654(3) 1 d . U P A 1
H61A H 0.525667 0.697537 0.357532 0.132 Uiso 0.654(3) 1 calc R U P A 1
H61B H 0.478077 0.695060 0.364968 0.132 Uiso 0.654(3) 1 calc R U P A 1
H61C H 0.495580 0.790493 0.348948 0.132 Uiso 0.654(3) 1 calc R U P A 1
N2 N 0.52161(18) 0.0056(3) 0.38357(16) 0.1001(15) Uani 1 1 d D . . B 1
C47 C 0.54128(14) 0.0691(3) 0.40375(14) 0.0593(9) Uani 1 1 d D . . B 1
C48 C 0.56584(12) 0.1486(2) 0.42965(12) 0.0489(7) Uani 1 1 d D . . B 1
H48A H 0.546443 0.204166 0.420603 0.073 Uiso 1 1 calc R U . B 1
H48B H 0.592439 0.158260 0.420531 0.073 Uiso 1 1 calc R U . B 1
H48C H 0.575556 0.137924 0.465628 0.073 Uiso 1 1 calc R U . B 1
N3 N 0.21960(13) 0.6393(3) 0.41126(13) 0.0823(12) Uani 1 1 d D U . C 1
C49 C 0.19859(12) 0.6406(3) 0.37165(13) 0.0573(9) Uani 1 1 d D U . C 1
C50 C 0.1717(2) 0.6422(6) 0.31987(17) 0.148(4) Uani 1 1 d D U . C 1
H50A H 0.140522 0.658882 0.315480 0.222 Uiso 1 1 calc R U . C 1
H50B H 0.172154 0.580211 0.305439 0.222 Uiso 1 1 calc R U . C 1
H50C H 0.183923 0.688749 0.303083 0.222 Uiso 1 1 calc R U . C 1
N4 N 0.4176(6) -0.0156(14) 0.2396(8) 0.204(8) Uani 0.5 1 d D U P D -1
C51 C 0.4543(6) -0.0022(10) 0.2451(6) 0.133(5) Uani 0.5 1 d D U P D -1
C52 C 0.5000(8) 0.0129(7) 0.2491(16) 0.125(5) Uani 0.5 1 d D U P D -1
H52A H 0.501165 0.019548 0.215694 0.187 Uiso 0.5 1 calc R U P D -1
H52B H 0.518610 -0.040637 0.265984 0.187 Uiso 0.5 1 calc R U P D -1
H52C H 0.511615 0.070096 0.268294 0.187 Uiso 0.5 1 calc R U P D -1
N5 N 0.33133(18) 0.0340(4) 0.3456(2) 0.0851(16) Uani 0.788(5) 1 d D U P E 1
C53 C 0.36188(18) -0.0053(4) 0.3441(2) 0.0661(13) Uani 0.788(5) 1 d D U P E 1
C54 C 0.4013(2) -0.0577(6) 0.3439(3) 0.088(2) Uani 0.788(5) 1 d D U P E 1
H54A H 0.404098 -0.115551 0.363164 0.131 Uiso 0.788(5) 1 calc R U P E 1
H54B H 0.428507 -0.019477 0.358988 0.131 Uiso 0.788(5) 1 calc R U P E 1
H54C H 0.397712 -0.073214 0.309576 0.131 Uiso 0.788(5) 1 calc R U P E 1
N5X N 0.3769(7) 1.0044(12) 0.2672(6) 0.083(6) Uani 0.212(5) 1 d D U P E 2
C53X C 0.3943(6) 0.9686(12) 0.3041(6) 0.058(4) Uani 0.212(5) 1 d D U P E 2
C54X C 0.4198(9) 0.917(3) 0.3478(9) 0.108(10) Uani 0.212(5) 1 d D U P E 2
H54D H 0.423378 0.852071 0.338587 0.162 Uiso 0.212(5) 1 calc R U P E 2
H54E H 0.403897 0.917530 0.371267 0.162 Uiso 0.212(5) 1 calc R U P E 2
H54F H 0.449673 0.945727 0.363393 0.162 Uiso 0.212(5) 1 calc R U P E 2
N6 N 0.37721(18) 0.8100(6) 0.4271(4) 0.165(4) Uani 0.788(5) 1 d D U P E 1
C55 C 0.33992(16) 0.8119(4) 0.4151(2) 0.0717(15) Uani 0.788(5) 1 d D U P E 1
C56 C 0.29334(12) 0.8172(3) 0.40001(14) 0.0586(9) Uani 1 1 d D U . . .
H56A H 0.281481 0.856197 0.370040 0.088 Uiso 0.788(5) 1 calc R U P E 1
H56B H 0.285132 0.845148 0.426671 0.088 Uiso 0.788(5) 1 calc R U P E 1
H56C H 0.280409 0.754167 0.392657 0.088 Uiso 0.788(5) 1 calc R U P E 1
H56D H 0.261082 0.830417 0.391373 0.088 Uiso 0.212(5) 1 calc R U P E 2
H56E H 0.307008 0.802393 0.435575 0.088 Uiso 0.212(5) 1 calc R U P E 2
H56F H 0.296992 0.763799 0.380427 0.088 Uiso 0.212(5) 1 calc R U P E 2
N6X N 0.3313(7) 0.9678(12) 0.3784(7) 0.084(5) Uani 0.212(5) 1 d D U P E 2
C55X C 0.3162(7) 0.9017(12) 0.3888(8) 0.074(4) Uani 0.212(5) 1 d D U P E 2
N7 N 0.3960(6) 0.8142(10) 0.1264(5) 0.103(5) Uani 0.303(6) 1 d D U P F 1
C57 C 0.3900(7) 0.8850(10) 0.1393(5) 0.088(5) Uani 0.303(6) 1 d D U P F 1
C58 C 0.3798(7) 0.9758(11) 0.1519(6) 0.095(5) Uani 0.303(6) 1 d D U P F 1
N7X N 0.3526(9) 0.769(2) 0.1477(8) 0.116(7) Uani 0.197(6) 1 d D U P F 2
C57X C 0.3898(10) 0.790(3) 0.1641(12) 0.122(8) Uani 0.197(6) 1 d D U P F 2
C58X C 0.4378(10) 0.796(2) 0.1716(11) 0.117(8) Uani 0.197(6) 1 d D U P F 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'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 '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
O6 Ti1 O4 106.32(14) . .
O6 Ti1 O5 104.64(13) . 2_655
O4 Ti1 O5 95.19(7) . 2_655
O6 Ti1 O3 109.26(12) . .
O4 Ti1 O3 94.70(7) . .
O5 Ti1 O3 140.24(8) 2_655 .
O6 Ti1 O5 101.96(14) . .
O4 Ti1 O5 151.71(8) . .
O5 Ti1 O5 76.83(7) 2_655 .
O3 Ti1 O5 76.37(7) . .
O4 Ti1 Cl2X 103.12(10) . .
O5 Ti1 Cl2X 110.86(12) 2_655 .
O3 Ti1 Cl2X 104.15(12) . .
O5 Ti1 Cl2X 105.08(10) . .
O6 Ti1 Ti1 97.06(13) . 2_655
O4 Ti1 Ti1 134.65(6) . 2_655
O5 Ti1 Ti1 40.63(5) 2_655 2_655
O3 Ti1 Ti1 113.68(5) . 2_655
O5 Ti1 Ti1 38.36(5) . 2_655
O6 Ti1 Ti2 111.19(12) . .
O4 Ti1 Ti2 129.38(6) . .
O5 Ti1 Ti2 106.55(5) 2_655 .
O3 Ti1 Ti2 41.42(4) . .
O5 Ti1 Ti2 35.01(5) . .
Cl2X Ti1 Ti2 110.33(10) . .
Ti1 Ti1 Ti2 72.515(15) 2_655 .
O1 Ti2 O2 97.40(7) . .
O1 Ti2 O5 106.85(7) . .
O2 Ti2 O5 147.99(8) . .
O1 Ti2 O3 172.59(7) . .
O2 Ti2 O3 80.80(6) . .
O5 Ti2 O3 72.45(6) . .
O1 Ti2 N1 80.06(8) . .
O2 Ti2 N1 83.49(7) . .
O5 Ti2 N1 80.54(8) . .
O3 Ti2 N1 92.59(7) . .
O1 Ti2 Cl1 96.54(6) . .
O2 Ti2 Cl1 101.75(6) . .
O5 Ti2 Cl1 96.01(6) . .
O3 Ti2 Cl1 90.86(5) . .
N1 Ti2 Cl1 174.14(6) . .
O1 Ti2 Ti1 142.68(6) . .
O2 Ti2 Ti1 115.92(5) . .
O5 Ti2 Ti1 36.05(5) . .
O3 Ti2 Ti1 36.45(4) . .
N1 Ti2 Ti1 87.20(6) . .
Cl1 Ti2 Ti1 92.78(2) . .
C1 O1 Ti2 147.66(15) . .
C12 O2 Ti2 136.67(15) . .
C23 O3 Ti1 131.16(13) . .
C23 O3 Ti2 126.52(13) . .
Ti1 O3 Ti2 102.13(7) . .
C34 O4 Ti1 162.38(16) . .
Ti1 O5 Ti2 146.04(10) 2_655 .
Ti1 O5 Ti1 101.01(7) 2_655 .
Ti2 O5 Ti1 108.94(8) . .
O1 C1 C6 121.7(2) . .
O1 C1 C2 117.7(2) . .
C6 C1 C2 120.6(2) . .
C3 C2 C1 119.1(2) . .
C3 C2 C44 120.7(2) . 2_655
C1 C2 C44 120.2(2) . 2_655
C2 C3 C4 122.1(2) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C5 C4 C3 117.3(2) . .
C5 C4 C7 123.5(2) . .
C3 C4 C7 119.3(2) . .
C4 C5 C6 122.9(2) . .
C4 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C1 C6 C5 118.1(2) . .
C1 C6 C11 123.7(2) . .
C5 C6 C11 118.2(2) . .
C9 C7 C4 109.4(2) . .
C9 C7 C8 108.5(2) . .
C4 C7 C8 112.1(2) . .
C9 C7 C10 109.4(2) . .
C4 C7 C10 109.3(2) . .
C8 C7 C10 108.2(2) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C13 C11 C6 110.1(2) . .
C13 C11 H11A 109.6 . .
C6 C11 H11A 109.6 . .
C13 C11 H11B 109.6 . .
C6 C11 H11B 109.6 . .
H11A C11 H11B 108.2 . .
O2 C12 C17 119.1(2) . .
O2 C12 C13 118.7(2) . .
C17 C12 C13 122.0(2) . .
C14 C13 C12 117.8(2) . .
C14 C13 C11 122.3(2) . .
C12 C13 C11 119.5(2) . .
C13 C14 C15 122.3(2) . .
C13 C14 H14 118.9 . .
C15 C14 H14 118.9 . .
C14 C15 C16 117.9(2) . .
C14 C15 C18 119.5(2) . .
C16 C15 C18 122.7(3) . .
C17 C16 C15 121.7(2) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C12 C17 C16 118.3(2) . .
C12 C17 C22 119.7(2) . .
C16 C17 C22 121.7(2) . .
C19 C18 C20 109.3(3) . .
C19 C18 C15 112.2(2) . .
C20 C18 C15 108.8(3) . .
C19 C18 C21 108.6(3) . .
C20 C18 C21 108.9(3) . .
C15 C18 C21 108.9(2) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C24 C22 C17 114.7(2) . .
C24 C22 H22A 108.6 . .
C17 C22 H22A 108.6 . .
C24 C22 H22B 108.6 . .
C17 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
O3 C23 C28 120.4(2) . .
O3 C23 C24 119.2(2) . .
C28 C23 C24 120.3(2) . .
C25 C24 C23 118.9(2) . .
C25 C24 C22 117.7(2) . .
C23 C24 C22 123.4(2) . .
C26 C25 C24 122.6(2) . .
C26 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
C25 C26 C27 116.9(2) . .
C25 C26 C29 122.2(2) . .
C27 C26 C29 120.9(3) . .
C26 C27 C28 122.9(2) . .
C26 C27 H27 118.5 . .
C28 C27 H27 118.5 . .
C23 C28 C27 118.3(2) . .
C23 C28 C33 123.4(2) . .
C27 C28 C33 118.2(2) . .
C30 C29 C32 109.4(3) . .
C30 C29 C26 112.1(3) . .
C32 C29 C26 111.3(2) . .
C30 C29 C31 109.2(3) . .
C32 C29 C31 107.5(3) . .
C26 C29 C31 107.2(3) . .
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 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C35 C33 C28 113.1(2) . .
C35 C33 H33A 109.0 . .
C28 C33 H33A 109.0 . .
C35 C33 H33B 109.0 . .
C28 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
O4 C34 C35 118.90(19) . .
O4 C34 C39 119.3(2) . .
C35 C34 C39 121.8(2) . .
C36 C35 C34 118.2(2) . .
C36 C35 C33 122.1(2) . .
C34 C35 C33 119.7(2) . .
C35 C36 C37 121.8(2) . .
C35 C36 H36 119.1 . .
C37 C36 H36 119.1 . .
C38 C37 C36 117.6(2) . .
C38 C37 C40 119.6(2) . .
C36 C37 C40 122.8(2) . .
C39 C38 C37 122.3(2) . .
C39 C38 H38 118.8 . .
C37 C38 H38 118.8 . .
C38 C39 C34 118.0(2) . .
C38 C39 C44 121.2(2) . .
C34 C39 C44 120.8(2) . .
C41 C40 C37 112.1(2) . .
C41 C40 C42 108.4(2) . .
C37 C40 C42 108.6(2) . .
C41 C40 C43 108.5(2) . .
C37 C40 C43 110.4(2) . .
C42 C40 C43 108.8(2) . .
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 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C40 C43 H43A 109.5 . .
C40 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C40 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C2 C44 C39 111.5(2) 2_655 .
C2 C44 H44A 109.3 2_655 .
C39 C44 H44A 109.3 . .
C2 C44 H44B 109.3 2_655 .
C39 C44 H44B 109.3 . .
H44A C44 H44B 108.0 . .
C45 N1 Ti2 145.0(2) . .
N1 C45 C46 175.4(4) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
Si1 O6 Ti1 166.2(2) . .
O7 Si1 O6 108.3(2) . .
O7 Si1 C61 107.5(3) . .
O6 Si1 C61 107.0(3) . .
O7 Si1 C60 110.0(3) . .
O6 Si1 C60 106.4(3) . .
C61 Si1 C60 117.3(4) . .
Si1 O7 Si1 152.6(3) 2_655 .
Si1 C60 H60A 109.5 . .
Si1 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
Si1 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
Si1 C61 H61A 109.5 . .
Si1 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
Si1 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N2 C47 C48 179.3(4) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N3 C49 C50 179.3(5) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N4 C51 C52 177(3) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N5 C53 C54 177.8(7) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N5X C53X C54X 173(3) . .
C53X C54X H54D 109.5 . .
C53X C54X H54E 109.5 . .
H54D C54X H54E 109.5 . .
C53X C54X H54F 109.5 . .
H54D C54X H54F 109.5 . .
H54E C54X H54F 109.5 . .
N6 C55 C56 178.2(7) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55X C56 H56D 109.5 . .
C55X C56 H56E 109.5 . .
H56D C56 H56E 109.5 . .
C55X C56 H56F 109.5 . .
H56D C56 H56F 109.5 . .
H56E C56 H56F 109.5 . .
N6X C55X C56 176(2) . .
N7 C57 C58 175.4(18) . .
N7X C57X C58X 161(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O6 1.725(4) .
Ti1 O4 1.7828(16) .
Ti1 O5 1.9026(16) 2_655
Ti1 O3 1.9502(16) .
Ti1 O5 1.9967(16) .
Ti1 Cl2X 2.269(3) .
Ti1 Ti1 3.0096(7) 2_655
Ti1 Ti2 3.2091(5) .
Ti2 O1 1.8118(16) .
Ti2 O2 1.8180(16) .
Ti2 O5 1.9464(17) .
Ti2 O3 2.1713(15) .
Ti2 N1 2.276(2) .
Ti2 Cl1 2.2981(8) .
O1 C1 1.367(3) .
O2 C12 1.356(3) .
O3 C23 1.392(3) .
O4 C34 1.354(3) .
C1 C6 1.403(3) .
C1 C2 1.405(3) .
C2 C3 1.389(3) .
C2 C44 1.514(3) 2_655
C3 C4 1.408(3) .
C3 H3 0.9500 .
C4 C5 1.386(3) .
C4 C7 1.532(3) .
C5 C6 1.405(3) .
C5 H5 0.9500 .
C6 C11 1.522(3) .
C7 C9 1.528(4) .
C7 C8 1.536(3) .
C7 C10 1.542(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C13 1.515(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.394(3) .
C12 C13 1.403(3) .
C13 C14 1.395(3) .
C14 C15 1.399(4) .
C14 H14 0.9500 .
C15 C16 1.403(4) .
C15 C18 1.536(4) .
C16 C17 1.400(3) .
C16 H16 0.9500 .
C17 C22 1.519(3) .
C18 C19 1.521(5) .
C18 C20 1.535(4) .
C18 C21 1.552(4) .
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 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C24 1.515(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C28 1.400(3) .
C23 C24 1.401(3) .
C24 C25 1.398(3) .
C25 C26 1.388(4) .
C25 H25 0.9500 .
C26 C27 1.396(4) .
C26 C29 1.543(3) .
C27 C28 1.400(3) .
C27 H27 0.9500 .
C28 C33 1.527(3) .
C29 C30 1.516(5) .
C29 C32 1.521(4) .
C29 C31 1.543(6) .
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 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C35 1.519(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.396(3) .
C34 C39 1.397(3) .
C35 C36 1.395(3) .
C36 C37 1.401(3) .
C36 H36 0.9500 .
C37 C38 1.399(3) .
C37 C40 1.532(3) .
C38 C39 1.389(3) .
C38 H38 0.9500 .
C39 C44 1.518(3) .
C40 C41 1.527(4) .
C40 C42 1.538(4) .
C40 C43 1.541(4) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
N1 C45 1.150(4) .
C45 C46 1.468(4) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
O6 Si1 1.661(4) .
Si1 O7 1.6235(16) .
Si1 C61 1.861(6) .
Si1 C60 1.864(6) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
N2 C47 1.134(5) .
C47 C48 1.424(5) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
N3 C49 1.094(5) .
C49 C50 1.425(5) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
N4 C51 1.131(13) .
C51 C52 1.430(15) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
N5 C53 1.134(6) .
C53 C54 1.458(8) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
N5X C53X 1.127(13) .
C53X C54X 1.429(14) .
C54X H54D 0.9800 .
C54X H54E 0.9800 .
C54X H54F 0.9800 .
N6 C55 1.107(6) .
C55 C56 1.383(6) .
C56 C55X 1.501(12) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C56 H56D 0.9800 .
C56 H56E 0.9800 .
C56 H56F 0.9800 .
N6X C55X 1.144(13) .
N7 C57 1.116(12) .
C57 C58 1.415(13) .
N7X C57X 1.139(14) .
C57X C58X 1.462(15) .
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_4
O2 Ti2 O1 C1 42.0(3) . .
O5 Ti2 O1 C1 -116.9(3) . .
N1 Ti2 O1 C1 -40.0(3) . .
Cl1 Ti2 O1 C1 144.8(3) . .
Ti1 Ti2 O1 C1 -111.9(3) . .
O1 Ti2 O2 C12 -61.5(2) . .
O5 Ti2 O2 C12 77.9(3) . .
O3 Ti2 O2 C12 111.3(2) . .
N1 Ti2 O2 C12 17.6(2) . .
Cl1 Ti2 O2 C12 -159.8(2) . .
Ti1 Ti2 O2 C12 101.2(2) . .
O6 Ti1 O4 C34 -180(77) . .
O5 Ti1 O4 C34 -73.1(5) 2_655 .
O3 Ti1 O4 C34 68.4(5) . .
O5 Ti1 O4 C34 -1.3(6) . .
Cl2X Ti1 O4 C34 174.1(5) . .
Ti1 Ti1 O4 C34 -62.0(5) 2_655 .
Ti2 Ti1 O4 C34 43.3(5) . .
Ti2 O1 C1 C6 -58.6(4) . .
Ti2 O1 C1 C2 120.5(3) . .
O1 C1 C2 C3 -178.2(2) . .
C6 C1 C2 C3 1.0(4) . .
O1 C1 C2 C44 2.8(3) . 2_655
C6 C1 C2 C44 -178.1(2) . 2_655
C1 C2 C3 C4 -0.7(4) . .
C44 C2 C3 C4 178.4(2) 2_655 .
C2 C3 C4 C5 0.1(4) . .
C2 C3 C4 C7 178.7(2) . .
C3 C4 C5 C6 0.2(4) . .
C7 C4 C5 C6 -178.3(2) . .
O1 C1 C6 C5 178.4(2) . .
C2 C1 C6 C5 -0.7(4) . .
O1 C1 C6 C11 1.1(4) . .
C2 C1 C6 C11 -178.0(2) . .
C4 C5 C6 C1 0.1(4) . .
C4 C5 C6 C11 177.5(2) . .
C5 C4 C7 C9 121.5(3) . .
C3 C4 C7 C9 -57.0(3) . .
C5 C4 C7 C8 1.1(4) . .
C3 C4 C7 C8 -177.4(2) . .
C5 C4 C7 C10 -118.8(3) . .
C3 C4 C7 C10 62.7(3) . .
C1 C6 C11 C13 87.1(3) . .
C5 C6 C11 C13 -90.2(3) . .
Ti2 O2 C12 C17 -88.2(3) . .
Ti2 O2 C12 C13 87.1(3) . .
O2 C12 C13 C14 -176.4(2) . .
C17 C12 C13 C14 -1.3(3) . .
O2 C12 C13 C11 -3.1(3) . .
C17 C12 C13 C11 172.0(2) . .
C6 C11 C13 C14 79.7(3) . .
C6 C11 C13 C12 -93.3(2) . .
C12 C13 C14 C15 1.9(4) . .
C11 C13 C14 C15 -171.2(2) . .
C13 C14 C15 C16 -1.5(4) . .
C13 C14 C15 C18 178.1(2) . .
C14 C15 C16 C17 0.5(4) . .
C18 C15 C16 C17 -179.2(2) . .
O2 C12 C17 C16 175.4(2) . .
C13 C12 C17 C16 0.3(3) . .
O2 C12 C17 C22 1.4(3) . .
C13 C12 C17 C22 -173.7(2) . .
C15 C16 C17 C12 0.1(4) . .
C15 C16 C17 C22 174.0(2) . .
C14 C15 C18 C19 -174.4(3) . .
C16 C15 C18 C19 5.2(4) . .
C14 C15 C18 C20 64.5(3) . .
C16 C15 C18 C20 -115.8(3) . .
C14 C15 C18 C21 -54.1(4) . .
C16 C15 C18 C21 125.6(3) . .
C12 C17 C22 C24 -54.7(3) . .
C16 C17 C22 C24 131.6(2) . .
Ti1 O3 C23 C28 -68.5(3) . .
Ti2 O3 C23 C28 105.6(2) . .
Ti1 O3 C23 C24 114.0(2) . .
Ti2 O3 C23 C24 -72.0(3) . .
O3 C23 C24 C25 176.5(2) . .
C28 C23 C24 C25 -1.0(3) . .
O3 C23 C24 C22 -2.7(3) . .
C28 C23 C24 C22 179.7(2) . .
C17 C22 C24 C25 -78.3(3) . .
C17 C22 C24 C23 100.9(3) . .
C23 C24 C25 C26 -0.7(4) . .
C22 C24 C25 C26 178.6(2) . .
C24 C25 C26 C27 1.6(4) . .
C24 C25 C26 C29 -175.6(2) . .
C25 C26 C27 C28 -0.9(4) . .
C29 C26 C27 C28 176.4(2) . .
O3 C23 C28 C27 -175.9(2) . .
C24 C23 C28 C27 1.6(3) . .
O3 C23 C28 C33 2.8(3) . .
C24 C23 C28 C33 -179.7(2) . .
C26 C27 C28 C23 -0.6(4) . .
C26 C27 C28 C33 -179.4(2) . .
C25 C26 C29 C30 -12.4(4) . .
C27 C26 C29 C30 170.5(3) . .
C25 C26 C29 C32 -135.3(3) . .
C27 C26 C29 C32 47.6(4) . .
C25 C26 C29 C31 107.4(3) . .
C27 C26 C29 C31 -69.8(3) . .
C23 C28 C33 C35 101.6(3) . .
C27 C28 C33 C35 -79.7(3) . .
Ti1 O4 C34 C35 -42.5(6) . .
Ti1 O4 C34 C39 137.0(4) . .
O4 C34 C35 C36 -176.5(2) . .
C39 C34 C35 C36 4.0(3) . .
O4 C34 C35 C33 3.2(3) . .
C39 C34 C35 C33 -176.3(2) . .
C28 C33 C35 C36 104.7(3) . .
C28 C33 C35 C34 -75.0(3) . .
C34 C35 C36 C37 -0.9(3) . .
C33 C35 C36 C37 179.4(2) . .
C35 C36 C37 C38 -2.0(3) . .
C35 C36 C37 C40 176.5(2) . .
C36 C37 C38 C39 2.1(3) . .
C40 C37 C38 C39 -176.5(2) . .
C37 C38 C39 C34 0.9(3) . .
C37 C38 C39 C44 -178.5(2) . .
O4 C34 C39 C38 176.48(19) . .
C35 C34 C39 C38 -4.0(3) . .
O4 C34 C39 C44 -4.2(3) . .
C35 C34 C39 C44 175.4(2) . .
C38 C37 C40 C41 -175.6(2) . .
C36 C37 C40 C41 5.9(3) . .
C38 C37 C40 C42 64.6(3) . .
C36 C37 C40 C42 -113.9(3) . .
C38 C37 C40 C43 -54.6(3) . .
C36 C37 C40 C43 126.9(3) . .
C38 C39 C44 C2 52.9(3) . 2_655
C34 C39 C44 C2 -126.4(2) . 2_655
O4 Ti1 O6 Si1 110.4(10) . .
O5 Ti1 O6 Si1 10.4(11) 2_655 .
O3 Ti1 O6 Si1 -148.5(10) . .
O5 Ti1 O6 Si1 -68.9(11) . .
Ti1 Ti1 O6 Si1 -30.3(11) 2_655 .
Ti2 Ti1 O6 Si1 -104.2(10) . .
Ti1 O6 Si1 O7 34.6(11) . .
Ti1 O6 Si1 C61 -81.1(11) . .
Ti1 O6 Si1 C60 152.8(10) . .
O6 Si1 O7 Si1 -5.51(13) . 2_655
C61 Si1 O7 Si1 109.8(3) . 2_655
C60 Si1 O7 Si1 -121.4(3) . 2_655
