#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:03:36 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568067.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_1568067
loop_
_publ_author_name
'Brown, Stephen E.'
'Mantaloufa, Ioanna'
'Andrews, Ryan T.'
'Barnes, Thomas J.'
'Lees, Martin R.'
'De Proft, Frank'
'Cunha, Ana V.'
'Pike, Sebastian D.'
_publ_section_title
;
 Photoactivation of titanium-oxo cluster
 [Ti₆O₆(OR)₆(O₂C
 t Bu)₆]: mechanism, photoactivated
 structures, and onward reactivity with O₂ to a peroxide
 complex.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              675
_journal_page_last               683
_journal_paper_doi               10.1039/d2sc05671b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C47.57 H88.14 Cl1.14 N1 O24 Ti6'
_chemical_formula_sum            'C47.57 H88.14 Cl1.14 N O24 Ti6'
_chemical_formula_weight         1385.83
_chemical_melting_point          ?
_chemical_name_systematic        Ti6O6(OiPr)4(pyridine)(O2)(O2CCMe3)6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2021-12-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6999
_audit_update_record
;
2022-06-30 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.146(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4104(3)
_cell_length_b                   20.6054(7)
_cell_length_c                   24.3253(6)
_cell_measurement_reflns_used    24116
_cell_measurement_temperature    100
_cell_measurement_theta_max      75
_cell_measurement_theta_min      3
_cell_volume                     7166.9(3)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.102
_diffrn_reflns_av_unetI/netI     0.067
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            74891
_diffrn_reflns_theta_full        68.264
_diffrn_reflns_theta_max         77.573
_diffrn_reflns_theta_min         3.391
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.379
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2895.398
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         14537
_refine_ls_number_restraints     672
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.0082081
_refine_ls_shift/su_mean         0.0002658
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² +51.29P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2815
_refine_ls_wR_factor_gt          0.2600
_refine_ls_wR_factor_ref         0.2815
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                10538
_reflns_number_total             14593
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.42
_oxford_diffrn_Wilson_scale      0.99
_oxford_refine_ls_r_factor_ref   0.1337
_oxford_refine_ls_scale          1.111(6)
_oxford_reflns_number_all        14537
_oxford_structure_analysis_title '2_ox\SP_T82_ox_auto.cif_od At 9:18 on 15/12'
_cod_data_source_file            d2sc05671b2.cif
_cod_data_source_block           'global_CCDC4'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568063--1568068.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C47.57 H88.14 Cl1.14 N1 O24 Ti6'
_cod_database_code               1568067
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C10 C 0.6078(4) 0.5773(4) 0.6513(3) 0.0501 1.0000 Uani . . . . . .
C11 C 0.5181(3) 0.5426(3) 0.6288(3) 0.0670 1.0000 Uani D . . . . .
C15 C 0.8290(5) 0.5937(5) 0.5432(3) 0.0604 1.0000 Uani . . . . . .
C16 C 0.8163(4) 0.5644(4) 0.4849(2) 0.0820 1.0000 Uani D . . . . .
C20 C 1.0876(5) 0.6955(4) 0.6020(3) 0.0587 1.0000 Uani . . . . . .
C21 C 1.1642(6) 0.7126(7) 0.5664(4) 0.0834 1.0000 Uani . . . . . .
C22 C 1.1322(7) 0.7045(9) 0.5067(4) 0.1347 1.0000 Uani . . . . . .
C23 C 1.1736(9) 0.7890(8) 0.5723(7) 0.1419 1.0000 Uani . . . . . .
C24 C 1.2545(6) 0.6851(7) 0.5888(4) 0.1081 1.0000 Uani . . . . . .
C25 C 1.1321(5) 0.7690(5) 0.7662(3) 0.0666 1.0000 Uani . . . . . .
C26 C 1.2261(6) 0.8026(7) 0.7853(5) 0.0986 1.0000 Uani . . . . . .
C27 C 1.2125(8) 0.8726(7) 0.7946(6) 0.1174 1.0000 Uani . . . . . .
C28 C 1.2999(7) 0.7797(8) 0.7527(6) 0.1321 1.0000 Uani . . . . . .
C29 C 1.2555(9) 0.7699(9) 0.8466(5) 0.1467 1.0000 Uani . . . . . .
C30 C 0.9152(5) 0.7491(5) 0.8754(3) 0.0606 1.0000 Uani . . . . . .
C35 C 0.6514(5) 0.6609(4) 0.8174(3) 0.0507 1.0000 Uani . . . . . .
C36 C 0.5718(5) 0.6629(4) 0.8539(3) 0.0574 1.0000 Uani . . . . . .
C37 C 0.5472(7) 0.7343(5) 0.8621(4) 0.0751 1.0000 Uani . . . . . .
C38 C 0.4870(5) 0.6280(5) 0.8228(4) 0.0745 1.0000 Uani . . . . . .
C39 C 0.6019(6) 0.6295(5) 0.9101(4) 0.0746 1.0000 Uani . . . . . .
O1 O 0.9360(7) 0.5602(5) 0.8179(3) 0.1127 1.0000 Uani . . . . . .
O2 O 0.8625(6) 0.5525(5) 0.8414(3) 0.1097 1.0000 Uani . . . . . .
O3 O 0.7858(3) 0.6098(2) 0.73356(18) 0.0448 1.0000 Uani . . . . . .
O4 O 0.8035(3) 0.7346(3) 0.7538(2) 0.0546 1.0000 Uani . . . . . .
O5 O 0.9649(3) 0.6725(3) 0.77202(18) 0.0478 1.0000 Uani . . . . . .
O6 O 0.9539(3) 0.7403(2) 0.68406(19) 0.0456 1.0000 Uani . . . . . .
O7 O 0.9345(3) 0.6206(2) 0.65940(18) 0.0459 1.0000 Uani . . . . . .
O8 O 0.7746(3) 0.6742(2) 0.64446(18) 0.0453 1.0000 Uani . . . . . .
O9 O 0.6038(3) 0.6331(3) 0.6710(2) 0.0512 1.0000 Uani . . . . . .
O10 O 0.6840(3) 0.5471(2) 0.6475(2) 0.0525 1.0000 Uani . . . . . .
O11 O 0.8127(3) 0.5575(3) 0.5823(2) 0.0563 1.0000 Uani . . . . . .
O12 O 0.8513(3) 0.6529(3) 0.5483(2) 0.0599 1.0000 Uani . . . . . .
O13 O 1.0048(3) 0.7128(3) 0.5824(2) 0.0589 1.0000 Uani . . . . . .
O14 O 1.1093(3) 0.6674(3) 0.6472(2) 0.0570 1.0000 Uani . . . . . .
O15 O 1.0577(3) 0.7985(3) 0.7717(2) 0.0623 1.0000 Uani . . . . . .
O16 O 1.1360(3) 0.7133(3) 0.7463(2) 0.0624 1.0000 Uani . . . . . .
O17 O 0.9264(4) 0.7860(3) 0.8354(2) 0.0635 1.0000 Uani . . . . . .
O18 O 0.8939(3) 0.6904(3) 0.8704(2) 0.0663 1.0000 Uani . . . . . .
O19 O 0.6318(3) 0.6840(3) 0.7694(2) 0.0529 1.0000 Uani . . . . . .
O20 O 0.7298(3) 0.6378(3) 0.83734(19) 0.0504 1.0000 Uani . . . . . .
O21 O 0.6466(3) 0.7633(3) 0.6776(2) 0.0599 1.0000 Uani D . . . . .
O22 O 0.8392(3) 0.7803(3) 0.5860(2) 0.0620 1.0000 Uani D . . . . .
O23 O 0.8674(3) 0.5010(2) 0.6861(2) 0.0536 1.0000 Uani . . . . . .
O24 O 1.0917(3) 0.5812(3) 0.7359(2) 0.0678 1.0000 Uani D . . . . .
Ti1 Ti 0.85652(8) 0.62994(8) 0.80421(5) 0.0541 1.0000 Uani . . . . . .
Ti2 Ti 0.92437(8) 0.75984(8) 0.75397(5) 0.0544 1.0000 Uani . . . . . .
Ti3 Ti 1.03165(8) 0.65210(7) 0.71033(5) 0.0513 1.0000 Uani . . . . . .
Ti4 Ti 0.88223(8) 0.70756(7) 0.61789(5) 0.0487 1.0000 Uani . . . . . .
Ti5 Ti 0.81834(8) 0.57776(6) 0.66628(5) 0.0453 1.0000 Uani . . . . . .
Ti6 Ti 0.70901(7) 0.69378(6) 0.70572(5) 0.0438 1.0000 Uani . . . . . .
C180 C 0.7280(13) 0.5261(13) 0.4681(11) 0.0857 0.240(10) Uani D . P 2 2 .
C181 C 0.7216(5) 0.5883(6) 0.4585(4) 0.0824 0.760(10) Uani D . P 2 1 .
C190 C 0.9002(14) 0.5200(13) 0.4850(12) 0.0851 0.240(10) Uani D . P 2 2 .
C191 C 0.8162(8) 0.4908(5) 0.4863(5) 0.0985 0.760(10) Uani D . P 2 1 .
C170 C 0.8910(6) 0.5876(6) 0.4512(4) 0.0842 0.760(10) Uani D . P 2 1 .
C171 C 0.823(2) 0.6190(11) 0.4439(10) 0.0840 0.240(10) Uani D . P 2 2 .
C130 C 0.4870(11) 0.5787(8) 0.5744(5) 0.0692 0.375(9) Uani D . P 3 2 .
C131 C 0.5244(7) 0.5212(6) 0.5692(3) 0.0708 0.625(9) Uani D . P 3 1 .
C120 C 0.4459(9) 0.5516(9) 0.6693(6) 0.0707 0.375(9) Uani D . P 3 2 .
C121 C 0.4332(6) 0.5861(5) 0.6310(5) 0.0794 0.625(9) Uani D . P 3 1 .
C140 C 0.5129(8) 0.4833(5) 0.6663(4) 0.0731 0.625(9) Uani D . P 3 1 .
C141 C 0.5320(12) 0.4705(5) 0.6175(7) 0.0738 0.375(9) Uani D . P 3 2 .
C510 C 1.1653(5) 0.5467(4) 0.7690(3) 0.1010 0.816(13) Uani D . P 4 2 .
C511 C 1.1728(13) 0.5401(12) 0.7399(11) 0.0807 0.184(13) Uani D . P 4 1 .
C530 C 1.2543(5) 0.5536(8) 0.7434(5) 0.1081 0.816(13) Uani D . P 4 2 .
C531 C 1.201(2) 0.531(3) 0.6834(15) 0.0841 0.184(13) Uani D . P 4 1 .
C520 C 1.1754(9) 0.5726(9) 0.8269(4) 0.1324 0.816(13) Uani D . P 4 2 .
C521 C 1.2495(14) 0.570(3) 0.7790(17) 0.0865 0.184(13) Uani D . P 4 1 .
C55 C 0.9710(8) 0.4232(7) 0.7348(6) 0.1178 1.0000 Uani . . . . . .
C54 C 0.9463(9) 0.4568(6) 0.6797(5) 0.0988 1.0000 Uani . . . . . .
C56 C 0.9162(13) 0.4134(7) 0.6326(6) 0.1528 1.0000 Uani . . . . . .
C450 C 0.570(2) 0.806(2) 0.6783(19) 0.0611 0.087(11) Uani D . P 6 1 .
C451 C 0.5815(4) 0.7879(3) 0.6342(2) 0.0827 0.913(11) Uani D . P 6 2 .
C460 C 0.4814(8) 0.769(5) 0.662(4) 0.0589 0.087(11) Uani D . P 6 1 .
C461 C 0.4853(5) 0.7832(6) 0.6513(5) 0.0944 0.913(11) Uani D . P 6 2 .
C470 C 0.572(5) 0.834(4) 0.735(3) 0.0645 0.087(11) Uani D . P 6 1 .
C471 C 0.6061(7) 0.8569(5) 0.6236(5) 0.1019 0.913(11) Uani D . P 6 2 .
C480 C 0.8049(13) 0.8169(11) 0.5374(6) 0.0765 0.28(3) Uani D . P 7 2 .
C481 C 0.8162(6) 0.8302(4) 0.5454(4) 0.0919 0.72(3) Uani D . P 7 1 .
C490 C 0.870(2) 0.807(2) 0.4940(8) 0.0827 0.28(3) Uani D . P 7 2 .
C491 C 0.9009(10) 0.8442(9) 0.5166(7) 0.1051 0.72(3) Uani D . P 7 1 .
C500 C 0.7131(17) 0.788(2) 0.5117(11) 0.0820 0.28(3) Uani D . P 7 2 .
C501 C 0.7440(11) 0.8041(10) 0.5000(5) 0.1058 0.72(3) Uani D . P 7 1 .
C40 C 0.8100(5) 0.8874(3) 0.7436(3) 0.0763 1.0000 Uani D . . . . .
C41 C 0.7815(6) 0.9479(4) 0.7244(4) 0.0911 1.0000 Uani D . . . . .
C42 C 0.8302(7) 0.9772(3) 0.6876(5) 0.1256 1.0000 Uani D . . . . .
C43 C 0.8997(7) 0.9449(4) 0.6665(4) 0.1155 1.0000 Uani D . . . . .
C44 C 0.9273(6) 0.8866(4) 0.6892(4) 0.1027 1.0000 Uani D . . . . .
N10 N 0.8830(4) 0.8571(2) 0.7275(2) 0.0522 1.0000 Uani D . . . . .
Cl1 Cl 0.2774(7) 1.0087(4) 0.4639(3) 0.1628 0.568(11) Uani . . P 1 1 .
Cl2 Cl 0.3789(13) 0.9266(7) 0.5368(4) 0.3095 0.568(11) Uani . . P 1 1 .
C9 C 0.3535(17) 0.9489(12) 0.4657(9) 0.1131 0.568(11) Uani . . P 1 1 .
C31 C 0.9285(6) 0.7789(6) 0.9333(4) 0.0816 1.0000 Uani . . . . . .
C33 C 1.0272(7) 0.8100(7) 0.9415(4) 0.1083 1.0000 Uani . . . . . .
C34 C 0.9184(9) 0.7295(6) 0.9772(4) 0.0997 1.0000 Uani . . . . . .
C32 C 0.8547(7) 0.8341(6) 0.9334(5) 0.1003 1.0000 Uani . . . . . .
H221 H 1.1757 0.7252 0.4856 0.2060 1.0000 Uiso R . . . . .
H222 H 1.0719 0.7244 0.4980 0.2059 1.0000 Uiso R . . . . .
H223 H 1.1280 0.6591 0.4979 0.2060 1.0000 Uiso R . . . . .
H232 H 1.2152 0.8045 0.5471 0.2070 1.0000 Uiso R . . . . .
H231 H 1.1979 0.8009 0.6094 0.2070 1.0000 Uiso R . . . . .
H233 H 1.1130 0.8082 0.5629 0.2069 1.0000 Uiso R . . . . .
H242 H 1.3023 0.7028 0.5692 0.1599 1.0000 Uiso R . . . . .
H241 H 1.2675 0.6954 0.6275 0.1599 1.0000 Uiso R . . . . .
H243 H 1.2522 0.6387 0.5840 0.1600 1.0000 Uiso R . . . . .
H273 H 1.2712 0.8921 0.8087 0.1809 1.0000 Uiso R . . . . .
H272 H 1.1678 0.8786 0.8206 0.1810 1.0000 Uiso R . . . . .
H271 H 1.1896 0.8924 0.7596 0.1810 1.0000 Uiso R . . . . .
H283 H 1.3592 0.7969 0.7692 0.1969 1.0000 Uiso R . . . . .
H282 H 1.3017 0.7330 0.7526 0.1970 1.0000 Uiso R . . . . .
H281 H 1.2855 0.7959 0.7155 0.1970 1.0000 Uiso R . . . . .
H371 H 0.4943 0.7360 0.8827 0.1169 1.0000 Uiso R . . . . .
H372 H 0.6002 0.7554 0.8827 0.1170 1.0000 Uiso R . . . . .
H373 H 0.5316 0.7546 0.8264 0.1170 1.0000 Uiso R . . . . .
H382 H 0.4356 0.6290 0.8450 0.1109 1.0000 Uiso R . . . . .
H381 H 0.4690 0.6498 0.7881 0.1109 1.0000 Uiso R . . . . .
H383 H 0.5034 0.5836 0.8161 0.1110 1.0000 Uiso R . . . . .
H392 H 0.5528 0.6341 0.9332 0.1119 1.0000 Uiso R . . . . .
H391 H 0.6576 0.6500 0.9279 0.1120 1.0000 Uiso R . . . . .
H393 H 0.6139 0.5841 0.9044 0.1119 1.0000 Uiso R . . . . .
H1803 H 0.7214 0.5212 0.4270 0.1300 0.240(10) Uiso R . P 2 2 .
H1802 H 0.6743 0.5507 0.4798 0.1300 0.240(10) Uiso R . P 2 2 .
H1801 H 0.7346 0.4830 0.4866 0.1300 0.240(10) Uiso R . P 2 2 .
H1813 H 0.7060 0.5673 0.4234 0.1259 0.760(10) Uiso R . P 2 1 .
H1812 H 0.7238 0.6344 0.4528 0.1260 0.760(10) Uiso R . P 2 1 .
H1811 H 0.6747 0.5786 0.4819 0.1260 0.760(10) Uiso R . P 2 1 .
H1901 H 0.8893 0.4977 0.4422 0.1290 0.240(10) Uiso R . P 2 2 .
H1902 H 0.9626 0.5518 0.4914 0.1290 0.240(10) Uiso R . P 2 2 .
H1903 H 0.8981 0.4837 0.5204 0.1290 0.240(10) Uiso R . P 2 2 .
H1913 H 0.7968 0.4751 0.4476 0.1480 0.760(10) Uiso R . P 2 1 .
H1912 H 0.8801 0.4753 0.5003 0.1480 0.760(10) Uiso R . P 2 1 .
H1911 H 0.7708 0.4765 0.5117 0.1478 0.760(10) Uiso R . P 2 1 .
H1703 H 0.8742 0.5756 0.4131 0.1270 0.760(10) Uiso R . P 2 1 .
H1702 H 0.9492 0.5672 0.4653 0.1270 0.760(10) Uiso R . P 2 1 .
H1701 H 0.8966 0.6340 0.4546 0.1269 0.760(10) Uiso R . P 2 1 .
H1711 H 0.8313 0.6025 0.4079 0.1270 0.240(10) Uiso R . P 2 2 .
H1713 H 0.8757 0.6460 0.4570 0.1270 0.240(10) Uiso R . P 2 2 .
H1712 H 0.7669 0.6443 0.4413 0.1270 0.240(10) Uiso R . P 2 2 .
H1301 H 0.4286 0.5612 0.5574 0.1050 0.375(9) Uiso R . P 3 2 .
H1303 H 0.4791 0.6240 0.5815 0.1050 0.375(9) Uiso R . P 3 2 .
H1302 H 0.5333 0.5735 0.5495 0.1050 0.375(9) Uiso R . P 3 2 .
H1311 H 0.4718 0.4937 0.5571 0.1061 0.625(9) Uiso R . P 3 1 .
H1312 H 0.5238 0.5582 0.5452 0.1060 0.625(9) Uiso R . P 3 1 .
H1313 H 0.5809 0.4971 0.5676 0.1059 0.625(9) Uiso R . P 3 1 .
H1203 H 0.3896 0.5285 0.6560 0.1060 0.375(9) Uiso R . P 3 2 .
H1202 H 0.4317 0.5970 0.6723 0.1059 0.375(9) Uiso R . P 3 2 .
H1201 H 0.4704 0.5354 0.7053 0.1060 0.375(9) Uiso R . P 3 2 .
H1213 H 0.3772 0.5602 0.6265 0.1190 0.625(9) Uiso R . P 3 1 .
H1212 H 0.4381 0.6078 0.6663 0.1189 0.625(9) Uiso R . P 3 1 .
H1211 H 0.4304 0.6178 0.6019 0.1190 0.625(9) Uiso R . P 3 1 .
H1401 H 0.4613 0.4562 0.6518 0.1100 0.625(9) Uiso R . P 3 1 .
H1403 H 0.5043 0.4973 0.7031 0.1100 0.625(9) Uiso R . P 3 1 .
H1402 H 0.5699 0.4588 0.6679 0.1099 0.625(9) Uiso R . P 3 1 .
H1411 H 0.4746 0.4476 0.6201 0.1110 0.375(9) Uiso R . P 3 2 .
H1413 H 0.5806 0.4532 0.6442 0.1110 0.375(9) Uiso R . P 3 2 .
H1412 H 0.5492 0.4652 0.5809 0.1109 0.375(9) Uiso R . P 3 2 .
H5101 H 1.1488 0.5006 0.7708 0.1211 0.816(13) Uiso R . P 4 2 .
H5111 H 1.1768 0.5039 0.7663 0.0960 0.184(13) Uiso R . P 4 1 .
H5301 H 1.3039 0.5327 0.7671 0.1630 0.816(13) Uiso R . P 4 2 .
H5302 H 1.2689 0.5987 0.7400 0.1631 0.816(13) Uiso R . P 4 2 .
H5303 H 1.2486 0.5338 0.7073 0.1629 0.816(13) Uiso R . P 4 2 .
H5312 H 1.2588 0.5063 0.6881 0.1260 0.184(13) Uiso R . P 4 1 .
H5311 H 1.2079 0.5669 0.6591 0.1260 0.184(13) Uiso R . P 4 1 .
H5313 H 1.1511 0.5032 0.6675 0.1260 0.184(13) Uiso R . P 4 1 .
H5202 H 1.2003 0.5393 0.8522 0.1940 0.816(13) Uiso R . P 4 2 .
H5201 H 1.2171 0.6094 0.8293 0.1940 0.816(13) Uiso R . P 4 2 .
H5203 H 1.1149 0.5859 0.8360 0.1940 0.816(13) Uiso R . P 4 2 .
H5213 H 1.2678 0.5951 0.7430 0.1310 0.184(13) Uiso R . P 4 1 .
H5212 H 1.3076 0.5453 0.8016 0.1310 0.184(13) Uiso R . P 4 1 .
H5211 H 1.2150 0.6013 0.8052 0.1310 0.184(13) Uiso R . P 4 1 .
H541 H 1.0004 0.4826 0.6710 0.1190 1.0000 Uiso R . . . . .
H561 H 0.9089 0.4371 0.5983 0.2260 1.0000 Uiso R . . . . .
H563 H 0.9630 0.3802 0.6314 0.2259 1.0000 Uiso R . . . . .
H562 H 0.8575 0.3936 0.6382 0.2260 1.0000 Uiso R . . . . .
H4501 H 0.5751 0.8423 0.6526 0.0750 0.087(11) Uiso R . P 6 1 .
H4511 H 0.5834 0.7619 0.5999 0.0990 0.913(11) Uiso R . P 6 2 .
H4613 H 0.4397 0.7936 0.6202 0.1400 0.913(11) Uiso R . P 6 2 .
H4612 H 0.4817 0.8146 0.6801 0.1400 0.913(11) Uiso R . P 6 2 .
H4611 H 0.4737 0.7406 0.6648 0.1399 0.913(11) Uiso R . P 6 2 .
H4711 H 0.5586 0.8748 0.5966 0.1510 0.913(11) Uiso R . P 6 2 .
H4712 H 0.6078 0.8806 0.6579 0.1509 0.913(11) Uiso R . P 6 2 .
H4713 H 0.6660 0.8599 0.6100 0.1510 0.913(11) Uiso R . P 6 2 .
H4801 H 0.7997 0.8633 0.5461 0.0930 0.28(3) Uiso R . P 7 2 .
H4811 H 0.7943 0.8703 0.5620 0.1060 0.72(3) Uiso R . P 7 1 .
H4901 H 0.8341 0.8060 0.4581 0.1290 0.28(3) Uiso R . P 7 2 .
H4903 H 0.9151 0.8420 0.4949 0.1290 0.28(3) Uiso R . P 7 2 .
H4902 H 0.9028 0.7668 0.5010 0.1290 0.28(3) Uiso R . P 7 2 .
H4911 H 0.8815 0.8684 0.4834 0.1470 0.72(3) Uiso R . P 7 1 .
H4912 H 0.9458 0.8686 0.5407 0.1469 0.72(3) Uiso R . P 7 1 .
H4913 H 0.9277 0.8033 0.5075 0.1470 0.72(3) Uiso R . P 7 1 .
H5002 H 0.6835 0.8178 0.4847 0.1250 0.28(3) Uiso R . P 7 2 .
H5001 H 0.6729 0.7802 0.5396 0.1250 0.28(3) Uiso R . P 7 2 .
H5003 H 0.7244 0.7475 0.4938 0.1250 0.28(3) Uiso R . P 7 2 .
H5012 H 0.7374 0.8339 0.4691 0.1511 0.72(3) Uiso R . P 7 1 .
H5011 H 0.6846 0.7989 0.5137 0.1510 0.72(3) Uiso R . P 7 1 .
H5013 H 0.7646 0.7625 0.4877 0.1510 0.72(3) Uiso R . P 7 1 .
H401 H 0.7757 0.8663 0.7689 0.0921 1.0000 Uiso R . . . . .
H411 H 0.7295 0.9683 0.7365 0.1109 1.0000 Uiso R . . . . .
H421 H 0.8163 1.0197 0.6768 0.1530 1.0000 Uiso R . . . . .
H431 H 0.9278 0.9620 0.6369 0.1370 1.0000 Uiso R . . . . .
H441 H 0.9791 0.8667 0.6774 0.1220 1.0000 Uiso R . . . . .
H92 H 0.4094 0.9626 0.4501 0.1240 0.568(11) Uiso R . P 1 1 .
H91 H 0.3253 0.9125 0.4448 0.1240 0.568(11) Uiso R . P 1 1 .
H331 H 1.0377 0.8288 0.9778 0.1579 1.0000 Uiso R . . . . .
H333 H 1.0316 0.8431 0.9143 0.1580 1.0000 Uiso R . . . . .
H332 H 1.0731 0.7771 0.9384 0.1580 1.0000 Uiso R . . . . .
H341 H 0.9229 0.7508 1.0125 0.1540 1.0000 Uiso R . . . . .
H343 H 0.9670 0.6976 0.9782 0.1540 1.0000 Uiso R . . . . .
H342 H 0.8581 0.7087 0.9696 0.1539 1.0000 Uiso R . . . . .
H321 H 0.8588 0.8531 0.9696 0.1531 1.0000 Uiso R . . . . .
H322 H 0.8656 0.8670 0.9070 0.1530 1.0000 Uiso R . . . . .
H323 H 0.7933 0.8163 0.9237 0.1531 1.0000 Uiso R . . . . .
H551 H 0.9909 0.4542 0.7637 0.1720 1.0000 Uiso R . . . . .
H552 H 1.0208 0.3926 0.7318 0.1720 1.0000 Uiso R . . . . .
H553 H 0.9169 0.4002 0.7439 0.1721 1.0000 Uiso R . . . . .
H291 H 1.2182 0.7883 0.8728 0.2091 1.0000 Uiso R . . . . .
H292 H 1.3208 0.7783 0.8584 0.2090 1.0000 Uiso R . . . . .
H293 H 1.2451 0.7237 0.8442 0.2091 1.0000 Uiso R . . . . .
H4701 H 0.6155 0.8688 0.7433 0.0990 0.087(11) Uiso R . P 6 1 .
H4702 H 0.5099 0.8485 0.7390 0.0990 0.087(11) Uiso R . P 6 1 .
H4703 H 0.5885 0.7989 0.7613 0.0990 0.087(11) Uiso R . P 6 1 .
H4601 H 0.4820 0.7532 0.6255 0.0719 0.087(11) Uiso R . P 6 1 .
H4602 H 0.4279 0.7957 0.6635 0.0719 0.087(11) Uiso R . P 6 1 .
H4603 H 0.4795 0.7336 0.6869 0.0719 0.087(11) Uiso R . P 6 1 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 . C10 . O9 . 119.6(6) yes
C11 . C10 . O10 . 116.5(6) yes
O9 . C10 . O10 . 123.9(6) yes
C10 . C11 . C131 . 109.3(6) yes
C10 . C11 . C121 . 111.2(6) yes
C131 . C11 . C121 . 110.33(6) yes
C10 . C11 . C140 . 105.2(6) yes
C131 . C11 . C140 . 110.31(6) yes
C121 . C11 . C140 . 110.32(6) yes
C10 . C11 . C130 . 103.2(7) yes
C10 . C11 . C120 . 109.0(7) yes
C130 . C11 . C120 . 110.29(6) yes
C10 . C11 . C141 . 113.5(8) yes
C130 . C11 . C141 . 110.30(6) yes
C120 . C11 . C141 . 110.31(6) yes
C16 . C15 . O11 . 117.1(8) yes
C16 . C15 . O12 . 118.2(8) yes
O11 . C15 . O12 . 124.6(7) yes
C15 . C16 . C181 . 105.1(6) yes
C15 . C16 . C191 . 112.0(7) yes
C181 . C16 . C191 . 109.34(6) yes
C15 . C16 . C170 . 111.5(6) yes
C181 . C16 . C170 . 109.35(6) yes
C191 . C16 . C170 . 109.36(6) yes
C15 . C16 . C180 . 117.1(12) yes
C15 . C16 . C190 . 103.5(12) yes
C180 . C16 . C190 . 109.35(6) yes
C15 . C16 . C171 . 107.8(12) yes
C180 . C16 . C171 . 109.35(6) yes
C190 . C16 . C171 . 109.35(6) yes
C21 . C20 . O13 . 115.5(7) yes
C21 . C20 . O14 . 119.2(7) yes
O13 . C20 . O14 . 125.3(7) yes
C20 . C21 . C22 . 111.8(8) yes
C20 . C21 . C23 . 103.8(9) yes
C22 . C21 . C23 . 102.3(12) yes
C20 . C21 . C24 . 111.9(8) yes
C22 . C21 . C24 . 118.4(9) yes
C23 . C21 . C24 . 106.9(10) yes
C21 . C22 . H221 . 109.3 no
C21 . C22 . H222 . 109.3 no
H221 . C22 . H222 . 109.2 no
C21 . C22 . H223 . 109.4 no
H221 . C22 . H223 . 110.0 no
H222 . C22 . H223 . 109.7 no
C21 . C23 . H232 . 109.0 no
C21 . C23 . H231 . 110.8 no
H232 . C23 . H231 . 109.3 no
C21 . C23 . H233 . 108.8 no
H232 . C23 . H233 . 109.5 no
H231 . C23 . H233 . 109.4 no
C21 . C24 . H242 . 109.3 no
C21 . C24 . H241 . 109.5 no
H242 . C24 . H241 . 109.8 no
C21 . C24 . H243 . 108.9 no
H242 . C24 . H243 . 109.6 no
H241 . C24 . H243 . 109.8 no
C26 . C25 . O15 . 118.8(9) yes
C26 . C25 . O16 . 116.7(8) yes
O15 . C25 . O16 . 124.5(7) yes
C25 . C26 . C27 . 110.9(9) yes
C25 . C26 . C28 . 111.0(8) yes
C27 . C26 . C28 . 120.6(12) yes
C25 . C26 . C29 . 102.1(9) yes
C27 . C26 . C29 . 106.7(10) yes
C28 . C26 . C29 . 103.5(12) yes
C26 . C27 . H273 . 109.7 no
C26 . C27 . H272 . 109.7 no
H273 . C27 . H272 . 109.9 no
C26 . C27 . H271 . 108.6 no
H273 . C27 . H271 . 109.1 no
H272 . C27 . H271 . 110.0 no
C26 . C28 . H283 . 108.5 no
C26 . C28 . H282 . 109.9 no
H283 . C28 . H282 . 110.3 no
C26 . C28 . H281 . 108.0 no
H283 . C28 . H281 . 109.9 no
H282 . C28 . H281 . 110.2 no
C26 . C29 . H291 . 109.7 no
C26 . C29 . H292 . 109.2 no
H291 . C29 . H292 . 109.5 no
C26 . C29 . H293 . 109.3 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.6 no
O17 . C30 . O18 . 124.1(7) yes
O17 . C30 . C31 . 117.1(9) yes
O18 . C30 . C31 . 118.7(8) yes
C36 . C35 . O19 . 115.4(6) yes
C36 . C35 . O20 . 119.0(7) yes
O19 . C35 . O20 . 125.6(6) yes
C35 . C36 . C37 . 107.6(7) yes
C35 . C36 . C38 . 108.0(6) yes
C37 . C36 . C38 . 109.4(7) yes
C35 . C36 . C39 . 110.6(6) yes
C37 . C36 . C39 . 110.9(7) yes
C38 . C36 . C39 . 110.2(7) yes
C36 . C37 . H371 . 108.2 no
C36 . C37 . H372 . 108.6 no
H371 . C37 . H372 . 110.0 no
C36 . C37 . H373 . 109.3 no
H371 . C37 . H373 . 110.0 no
H372 . C37 . H373 . 110.7 no
C36 . C38 . H382 . 109.4 no
C36 . C38 . H381 . 108.9 no
H382 . C38 . H381 . 109.8 no
C36 . C38 . H383 . 109.3 no
H382 . C38 . H383 . 109.6 no
H381 . C38 . H383 . 109.8 no
C36 . C39 . H392 . 109.1 no
C36 . C39 . H391 . 109.2 no
H392 . C39 . H391 . 109.1 no
C36 . C39 . H393 . 110.0 no
H392 . C39 . H393 . 109.8 no
H391 . C39 . H393 . 109.7 no
O2 . O1 . Ti1 . 69.2(6) yes
O1 . O2 . Ti1 . 70.1(6) yes
Ti1 . O3 . Ti5 . 133.6(2) yes
Ti1 . O3 . Ti6 . 107.8(2) yes
Ti5 . O3 . Ti6 . 100.7(2) yes
Ti1 . O4 . Ti2 . 90.6(2) yes
Ti1 . O4 . Ti6 . 94.1(2) yes
Ti2 . O4 . Ti6 . 138.6(3) yes
Ti1 . O5 . Ti2 . 105.4(2) yes
Ti1 . O5 . Ti3 . 133.5(3) yes
Ti2 . O5 . Ti3 . 101.1(2) yes
Ti2 . O6 . Ti3 . 94.6(2) yes
Ti2 . O6 . Ti4 . 133.2(2) yes
Ti3 . O6 . Ti4 . 98.9(2) yes
Ti3 . O7 . Ti4 . 102.3(2) yes
Ti3 . O7 . Ti5 . 133.8(3) yes
Ti4 . O7 . Ti5 . 99.56(18) yes
Ti4 . O8 . Ti5 . 101.27(19) yes
Ti4 . O8 . Ti6 . 134.5(3) yes
Ti5 . O8 . Ti6 . 99.4(2) yes
C10 . O9 . Ti6 . 130.4(4) yes
C10 . O10 . Ti5 . 129.5(5) yes
C15 . O11 . Ti5 . 129.7(5) yes
C15 . O12 . Ti4 . 130.0(5) yes
C20 . O13 . Ti4 . 129.5(5) yes
C20 . O14 . Ti3 . 129.6(5) yes
C25 . O15 . Ti2 . 125.1(5) yes
C25 . O16 . Ti3 . 131.1(5) yes
C30 . O17 . Ti2 . 126.8(6) yes
C30 . O18 . Ti1 . 134.5(5) yes
C35 . O19 . Ti6 . 131.7(4) yes
C35 . O20 . Ti1 . 131.5(5) yes
Ti6 . O21 . C450 . 149(2) yes
Ti6 . O21 . C451 . 146.0(4) yes
Ti4 . O22 . C481 . 161.7(5) yes
Ti4 . O22 . C480 . 150.9(10) yes
Ti5 . O23 . C54 . 143.6(6) yes
Ti3 . O24 . C511 . 150.2(12) yes
Ti3 . O24 . C510 . 154.1(5) yes
O4 . Ti1 . O20 . 84.02(18) yes
O4 . Ti1 . O18 . 84.2(2) yes
O20 . Ti1 . O18 . 78.9(2) yes
O4 . Ti1 . O5 . 69.40(17) yes
O20 . Ti1 . O5 . 149.8(2) yes
O18 . Ti1 . O5 . 84.3(2) yes
O4 . Ti1 . O3 . 70.15(18) yes
O20 . Ti1 . O3 . 88.30(18) yes
O18 . Ti1 . O3 . 152.4(2) yes
O5 . Ti1 . O3 . 95.49(18) yes
O4 . Ti1 . O1 . 152.7(3) yes
O20 . Ti1 . O1 . 123.0(3) yes
O18 . Ti1 . O1 . 103.6(3) yes
O5 . Ti1 . O1 . 85.2(3) yes
O3 . Ti1 . O1 . 103.9(3) yes
O4 . Ti1 . O2 . 165.3(3) yes
O20 . Ti1 . O2 . 82.3(3) yes
O18 . Ti1 . O2 . 98.6(3) yes
O5 . Ti1 . O2 . 125.2(3) yes
O3 . Ti1 . O2 . 103.9(3) yes
O4 . Ti1 . Ti2 . 35.26(10) yes
O20 . Ti1 . Ti2 . 114.30(16) yes
O18 . Ti1 . Ti2 . 74.04(18) yes
O5 . Ti1 . Ti2 . 36.13(14) yes
O3 . Ti1 . Ti2 . 89.57(15) yes
O4 . Ti1 . Ti3 . 77.38(10) yes
O20 . Ti1 . Ti3 . 159.92(15) yes
O18 . Ti1 . Ti3 . 106.35(15) yes
O5 . Ti1 . Ti3 . 22.61(14) yes
O3 . Ti1 . Ti3 . 78.39(13) yes
O4 . Ti1 . Ti6 . 34.91(11) yes
O20 . Ti1 . Ti6 . 74.47(14) yes
O18 . Ti1 . Ti6 . 114.39(19) yes
O5 . Ti1 . Ti6 . 90.27(13) yes
O3 . Ti1 . Ti6 . 38.06(14) yes
O1 . Ti1 . O2 . 40.6(3) yes
O1 . Ti1 . Ti2 . 121.1(3) yes
O2 . Ti1 . Ti2 . 159.2(3) yes
O1 . Ti1 . Ti3 . 75.3(3) yes
O2 . Ti1 . Ti3 . 115.2(3) yes
Ti2 . Ti1 . Ti3 . 51.41(4) yes
O1 . Ti1 . Ti6 . 141.1(3) yes
O2 . Ti1 . Ti6 . 134.3(3) yes
Ti2 . Ti1 . Ti6 . 65.11(4) yes
Ti3 . Ti1 . Ti6 . 85.88(4) yes
Ti1 . Ti2 . O15 . 124.74(18) yes
Ti1 . Ti2 . O17 . 79.40(18) yes
O15 . Ti2 . O17 . 78.3(2) yes
Ti1 . Ti2 . O5 . 38.46(13) yes
O15 . Ti2 . O5 . 93.7(2) yes
O17 . Ti2 . O5 . 93.3(2) yes
Ti1 . Ti2 . O6 . 106.88(16) yes
O15 . Ti2 . O6 . 87.8(2) yes
O17 . Ti2 . O6 . 165.8(2) yes
O5 . Ti2 . O6 . 84.7(2) yes
Ti1 . Ti2 . O4 . 54.11(18) yes
O15 . Ti2 . O4 . 166.6(2) yes
O17 . Ti2 . O4 . 88.7(2) yes
O5 . Ti2 . O4 . 89.8(2) yes
O6 . Ti2 . O4 . 105.4(2) yes
Ti1 . Ti2 . Ti3 . 72.80(5) yes
O15 . Ti2 . Ti3 . 81.47(17) yes
O17 . Ti2 . Ti3 . 126.52(18) yes
O5 . Ti2 . Ti3 . 39.46(13) yes
O6 . Ti2 . Ti3 . 47.15(15) yes
Ti1 . Ti2 . N10 . 144.56(14) yes
O15 . Ti2 . N10 . 85.4(2) yes
O17 . Ti2 . N10 . 90.8(2) yes
O5 . Ti2 . N10 . 175.5(2) yes
O6 . Ti2 . N10 . 90.8(2) yes
O4 . Ti2 . Ti3 . 109.00(17) yes
O4 . Ti2 . N10 . 92.1(2) yes
Ti3 . Ti2 . N10 . 136.10(15) yes
O6 . Ti3 . Ti2 . 38.25(12) yes
O6 . Ti3 . O16 . 86.3(2) yes
Ti2 . Ti3 . O16 . 77.12(16) yes
O6 . Ti3 . O14 . 87.7(2) yes
Ti2 . Ti3 . O14 . 120.81(18) yes
O16 . Ti3 . O14 . 77.6(2) yes
O6 . Ti3 . O5 . 76.06(19) yes
Ti2 . Ti3 . O5 . 39.42(15) yes
O16 . Ti3 . O5 . 86.8(2) yes
O14 . Ti3 . O5 . 158.2(2) yes
O6 . Ti3 . O7 . 77.33(19) yes
Ti2 . Ti3 . O7 . 96.67(14) yes
O16 . Ti3 . O7 . 159.6(2) yes
O14 . Ti3 . O7 . 89.5(2) yes
O5 . Ti3 . O7 . 100.78(18) yes
O6 . Ti3 . Ti1 . 85.28(12) yes
Ti2 . Ti3 . Ti1 . 55.79(4) yes
O16 . Ti3 . Ti1 . 109.57(15) yes
O14 . Ti3 . Ti1 . 169.56(14) yes
O5 . Ti3 . Ti1 . 23.90(15) yes
O6 . Ti3 . O24 . 176.2(2) yes
Ti2 . Ti3 . O24 . 137.98(19) yes
O16 . Ti3 . O24 . 93.2(2) yes
O14 . Ti3 . O24 . 95.9(2) yes
O5 . Ti3 . O24 . 100.1(2) yes
O6 . Ti3 . Ti4 . 37.39(12) yes
Ti2 . Ti3 . Ti4 . 69.04(4) yes
O16 . Ti3 . Ti4 . 118.68(18) yes
O14 . Ti3 . Ti4 . 78.16(14) yes
O5 . Ti3 . Ti4 . 96.56(14) yes
O7 . Ti3 . Ti1 . 81.46(14) yes
O7 . Ti3 . O24 . 103.9(2) yes
Ti1 . Ti3 . O24 . 91.30(18) yes
O7 . Ti3 . Ti4 . 42.09(16) yes
Ti1 . Ti3 . Ti4 . 91.60(4) yes
O24 . Ti3 . Ti4 . 144.71(19) yes
Ti3 . Ti4 . O7 . 35.65(12) yes
Ti3 . Ti4 . O13 . 76.78(15) yes
O7 . Ti4 . O13 . 88.4(2) yes
Ti3 . Ti4 . O12 . 117.07(17) yes
O7 . Ti4 . O12 . 87.5(2) yes
O13 . Ti4 . O12 . 77.9(2) yes
Ti3 . Ti4 . O6 . 43.70(15) yes
O7 . Ti4 . O6 . 77.22(19) yes
O13 . Ti4 . O6 . 86.17(19) yes
O12 . Ti4 . O6 . 158.3(2) yes
Ti3 . Ti4 . O8 . 98.19(14) yes
O7 . Ti4 . O8 . 77.85(18) yes
O13 . Ti4 . O8 . 161.3(2) yes
O12 . Ti4 . O8 . 88.8(2) yes
O6 . Ti4 . O8 . 102.75(19) yes
Ti3 . Ti4 . O22 . 143.04(18) yes
O7 . Ti4 . O22 . 178.1(2) yes
O13 . Ti4 . O22 . 92.5(2) yes
O12 . Ti4 . O22 . 94.3(2) yes
O6 . Ti4 . O22 . 101.1(2) yes
Ti3 . Ti4 . Ti5 . 67.87(4) yes
O7 . Ti4 . Ti5 . 37.50(11) yes
O13 . Ti4 . Ti5 . 120.84(17) yes
O12 . Ti4 . Ti5 . 78.12(18) yes
O6 . Ti4 . Ti5 . 97.98(15) yes
Ti3 . Ti4 . Ti6 . 90.63(4) yes
O7 . Ti4 . Ti6 . 83.12(12) yes
O13 . Ti4 . Ti6 . 166.99(15) yes
O12 . Ti4 . Ti6 . 111.37(15) yes
O6 . Ti4 . Ti6 . 82.37(13) yes
O8 . Ti4 . O22 . 101.6(2) yes
O8 . Ti4 . Ti5 . 42.27(15) yes
O22 . Ti4 . Ti5 . 142.48(17) yes
O8 . Ti4 . Ti6 . 22.88(14) yes
O22 . Ti4 . Ti6 . 95.70(17) yes
Ti5 . Ti4 . Ti6 . 55.28(4) yes
Ti4 . Ti5 . O8 . 36.46(11) yes
Ti4 . Ti5 . O11 . 77.15(17) yes
O8 . Ti5 . O11 . 88.2(2) yes
Ti4 . Ti5 . O10 . 120.07(16) yes
O8 . Ti5 . O10 . 89.43(19) yes
O11 . Ti5 . O10 . 78.3(2) yes
Ti4 . Ti5 . O7 . 42.94(15) yes
O8 . Ti5 . O7 . 77.49(18) yes
O11 . Ti5 . O7 . 86.2(2) yes
O10 . Ti5 . O7 . 160.1(2) yes
Ti4 . Ti5 . O3 . 98.38(15) yes
O8 . Ti5 . O3 . 77.96(19) yes
O11 . Ti5 . O3 . 160.9(2) yes
O10 . Ti5 . O3 . 88.35(19) yes
O7 . Ti5 . O3 . 103.28(19) yes
Ti4 . Ti5 . O23 . 138.00(17) yes
O8 . Ti5 . O23 . 173.7(2) yes
O11 . Ti5 . O23 . 93.1(2) yes
O10 . Ti5 . O23 . 96.9(2) yes
O7 . Ti5 . O23 . 96.4(2) yes
Ti4 . Ti5 . Ti6 . 68.73(4) yes
O8 . Ti5 . Ti6 . 37.58(12) yes
O11 . Ti5 . Ti6 . 120.21(16) yes
O10 . Ti5 . Ti6 . 78.57(15) yes
O7 . Ti5 . Ti6 . 98.95(15) yes
O3 . Ti5 . O23 . 102.2(2) yes
O3 . Ti5 . Ti6 . 42.54(15) yes
O23 . Ti5 . Ti6 . 144.00(18) yes
Ti5 . Ti6 . Ti1 . 66.77(4) yes
Ti5 . Ti6 . O3 . 36.78(12) yes
Ti1 . Ti6 . O3 . 34.17(12) yes
Ti5 . Ti6 . O9 . 77.31(14) yes
Ti1 . Ti6 . O9 . 115.67(15) yes
O3 . Ti6 . O9 . 87.91(19) yes
Ti5 . Ti6 . O19 . 120.74(16) yes
Ti1 . Ti6 . O19 . 76.63(14) yes
O3 . Ti6 . O19 . 89.36(19) yes
O9 . Ti6 . O19 . 78.9(2) yes
Ti5 . Ti6 . Ti4 . 55.99(4) yes
Ti1 . Ti6 . Ti4 . 91.83(4) yes
O3 . Ti6 . Ti4 . 82.96(12) yes
O9 . Ti6 . Ti4 . 110.08(14) yes
O19 . Ti6 . Ti4 . 167.86(14) yes
Ti5 . Ti6 . O8 . 43.03(15) yes
Ti1 . Ti6 . O8 . 98.45(13) yes
O3 . Ti6 . O8 . 77.67(18) yes
O9 . Ti6 . O8 . 87.82(19) yes
O19 . Ti6 . O8 . 161.8(2) yes
Ti5 . Ti6 . O4 . 100.48(15) yes
Ti1 . Ti6 . O4 . 50.98(18) yes
O3 . Ti6 . O4 . 81.8(2) yes
O9 . Ti6 . O4 . 164.7(2) yes
O19 . Ti6 . O4 . 89.6(2) yes
Ti5 . Ti6 . O21 . 139.27(18) yes
Ti1 . Ti6 . O21 . 148.67(18) yes
O3 . Ti6 . O21 . 176.0(2) yes
O9 . Ti6 . O21 . 91.2(2) yes
O19 . Ti6 . O21 . 94.3(2) yes
Ti4 . Ti6 . O8 . 22.60(14) yes
Ti4 . Ti6 . O4 . 80.01(14) yes
O8 . Ti6 . O4 . 100.94(19) yes
Ti4 . Ti6 . O21 . 93.74(16) yes
O8 . Ti6 . O21 . 98.4(2) yes
O4 . Ti6 . O21 . 99.8(2) yes
C16 . C180 . H1803 . 107.2 no
C16 . C180 . H1802 . 108.4 no
H1803 . C180 . H1802 . 111.0 no
C16 . C180 . H1801 . 108.3 no
H1803 . C180 . H1801 . 110.7 no
H1802 . C180 . H1801 . 111.1 no
C16 . C181 . H1813 . 109.2 no
C16 . C181 . H1812 . 109.8 no
H1813 . C181 . H1812 . 109.1 no
C16 . C181 . H1811 . 110.1 no
H1813 . C181 . H1811 . 109.3 no
H1812 . C181 . H1811 . 109.3 no
C16 . C190 . H1901 . 103.0 no
C16 . C190 . H1902 . 106.1 no
H1901 . C190 . H1902 . 112.8 no
C16 . C190 . H1903 . 107.5 no
H1901 . C190 . H1903 . 114.4 no
H1902 . C190 . H1903 . 112.3 no
C16 . C191 . H1913 . 107.6 no
C16 . C191 . H1912 . 108.9 no
H1913 . C191 . H1912 . 111.0 no
C16 . C191 . H1911 . 108.2 no
H1913 . C191 . H1911 . 111.0 no
H1912 . C191 . H1911 . 110.1 no
C16 . C170 . H1703 . 109.3 no
C16 . C170 . H1702 . 108.5 no
H1703 . C170 . H1702 . 109.6 no
C16 . C170 . H1701 . 109.0 no
H1703 . C170 . H1701 . 110.2 no
H1702 . C170 . H1701 . 110.1 no
C16 . C171 . H1711 . 111.3 no
C16 . C171 . H1713 . 109.0 no
H1711 . C171 . H1713 . 109.2 no
C16 . C171 . H1712 . 108.8 no
H1711 . C171 . H1712 . 109.3 no
H1713 . C171 . H1712 . 109.3 no
C11 . C130 . H1301 . 109.6 no
C11 . C130 . H1303 . 110.1 no
H1301 . C130 . H1303 . 109.1 no
C11 . C130 . H1302 . 109.6 no
H1301 . C130 . H1302 . 109.1 no
H1303 . C130 . H1302 . 109.3 no
C11 . C131 . H1311 . 108.9 no
C11 . C131 . H1312 . 110.5 no
H1311 . C131 . H1312 . 109.4 no
C11 . C131 . H1313 . 109.8 no
H1311 . C131 . H1313 . 108.9 no
H1312 . C131 . H1313 . 109.4 no
C11 . C120 . H1203 . 109.6 no
C11 . C120 . H1202 . 109.5 no
H1203 . C120 . H1202 . 109.2 no
C11 . C120 . H1201 . 110.0 no
H1203 . C120 . H1201 . 109.4 no
H1202 . C120 . H1201 . 109.1 no
C11 . C121 . H1213 . 109.6 no
C11 . C121 . H1212 . 109.6 no
H1213 . C121 . H1212 . 109.1 no
C11 . C121 . H1211 . 109.4 no
H1213 . C121 . H1211 . 109.6 no
H1212 . C121 . H1211 . 109.5 no
C11 . C140 . H1401 . 109.7 no
C11 . C140 . H1403 . 109.6 no
H1401 . C140 . H1403 . 109.5 no
C11 . C140 . H1402 . 109.6 no
H1401 . C140 . H1402 . 109.1 no
H1403 . C140 . H1402 . 109.3 no
C11 . C141 . H1411 . 109.4 no
C11 . C141 . H1413 . 109.8 no
H1411 . C141 . H1413 . 109.5 no
C11 . C141 . H1412 . 109.3 no
H1411 . C141 . H1412 . 109.3 no
H1413 . C141 . H1412 . 109.5 no
O24 . C510 . C530 . 109.21(7) yes
O24 . C510 . C520 . 109.22(7) yes
C530 . C510 . C520 . 111.70(7) yes
O24 . C510 . H5101 . 109.7 no
C530 . C510 . H5101 . 109.5 no
C520 . C510 . H5101 . 107.4 no
O24 . C511 . C531 . 109.22(7) yes
O24 . C511 . C521 . 109.22(7) yes
C531 . C511 . C521 . 111.70(7) yes
O24 . C511 . H5111 . 118.3 no
C531 . C511 . H5111 . 120.1 no
C521 . C511 . H5111 . 85.4 no
C510 . C530 . H5301 . 108.5 no
C510 . C530 . H5302 . 109.6 no
H5301 . C530 . H5302 . 109.3 no
C510 . C530 . H5303 . 111.0 no
H5301 . C530 . H5303 . 109.4 no
H5302 . C530 . H5303 . 109.1 no
C511 . C531 . H5312 . 106.8 no
C511 . C531 . H5311 . 121.4 no
H5312 . C531 . H5311 . 109.4 no
C511 . C531 . H5313 . 99.4 no
H5312 . C531 . H5313 . 109.6 no
H5311 . C531 . H5313 . 109.5 no
C510 . C520 . H5202 . 109.4 no
C510 . C520 . H5201 . 108.9 no
H5202 . C520 . H5201 . 110.0 no
C510 . C520 . H5203 . 109.5 no
H5202 . C520 . H5203 . 109.4 no
H5201 . C520 . H5203 . 109.7 no
C511 . C521 . H5213 . 85.3 no
C511 . C521 . H5212 . 126.5 no
H5213 . C521 . H5212 . 113.0 no
C511 . C521 . H5211 . 105.4 no
H5213 . C521 . H5211 . 112.2 no
H5212 . C521 . H5211 . 111.7 no
C54 . C55 . H551 . 111.0 no
C54 . C55 . H552 . 109.2 no
H551 . C55 . H552 . 109.2 no
C54 . C55 . H553 . 108.8 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.1 no
C55 . C54 . O23 . 106.7(9) yes
C55 . C54 . C56 . 115.1(12) yes
O23 . C54 . C56 . 107.4(11) yes
C55 . C54 . H541 . 109.3 no
O23 . C54 . H541 . 109.2 no
C56 . C54 . H541 . 108.9 no
C54 . C56 . H561 . 110.8 no
C54 . C56 . H563 . 108.4 no
H561 . C56 . H563 . 109.4 no
C54 . C56 . H562 . 109.1 no
H561 . C56 . H562 . 109.5 no
H563 . C56 . H562 . 109.5 no
O21 . C450 . C460 . 108.61(7) yes
O21 . C450 . C470 . 108.61(7) yes
C460 . C450 . C470 . 110.78(7) yes
O21 . C450 . H4501 . 110.3 no
C460 . C450 . H4501 . 110.4 no
C470 . C450 . H4501 . 108.1 no
O21 . C451 . C461 . 108.61(7) yes
O21 . C451 . C471 . 108.61(7) yes
C461 . C451 . C471 . 110.79(7) yes
O21 . C451 . H4511 . 110.5 no
C461 . C451 . H4511 . 108.7 no
C471 . C451 . H4511 . 109.6 no
C450 . C460 . H4601 . 108.4 no
C450 . C460 . H4602 . 111.5 no
H4601 . C460 . H4602 . 109.5 no
C450 . C460 . H4603 . 108.5 no
H4601 . C460 . H4603 . 109.5 no
H4602 . C460 . H4603 . 109.5 no
C451 . C461 . H4613 . 109.4 no
C451 . C461 . H4612 . 107.2 no
H4613 . C461 . H4612 . 109.3 no
C451 . C461 . H4611 . 111.1 no
H4613 . C461 . H4611 . 109.9 no
H4612 . C461 . H4611 . 109.9 no
C450 . C470 . H4701 . 114.1 no
C450 . C470 . H4702 . 107.0 no
H4701 . C470 . H4702 . 109.4 no
C450 . C470 . H4703 . 107.5 no
H4701 . C470 . H4703 . 109.3 no
H4702 . C470 . H4703 . 109.5 no
C451 . C471 . H4711 . 108.7 no
C451 . C471 . H4712 . 108.4 no
H4711 . C471 . H4712 . 109.6 no
C451 . C471 . H4713 . 111.2 no
H4711 . C471 . H4713 . 109.4 no
H4712 . C471 . H4713 . 109.6 no
O22 . C480 . C490 . 108.98(7) yes
O22 . C480 . C500 . 108.97(7) yes
C490 . C480 . C500 . 104.46(7) yes
O22 . C480 . H4801 . 111.1 no
C490 . C480 . H4801 . 110.2 no
C500 . C480 . H4801 . 112.8 no
O22 . C481 . C491 . 108.98(7) yes
O22 . C481 . C501 . 108.97(7) yes
C491 . C481 . C501 . 104.46(7) yes
O22 . C481 . H4811 . 112.0 no
C491 . C481 . H4811 . 110.4 no
C501 . C481 . H4811 . 111.7 no
C480 . C490 . H4901 . 108.7 no
C480 . C490 . H4903 . 111.3 no
H4901 . C490 . H4903 . 109.4 no
C480 . C490 . H4902 . 108.7 no
H4901 . C490 . H4902 . 109.4 no
H4903 . C490 . H4902 . 109.5 no
C481 . C491 . H4911 . 108.8 no
C481 . C491 . H4912 . 109.7 no
H4911 . C491 . H4912 . 110.2 no
C481 . C491 . H4913 . 107.9 no
H4911 . C491 . H4913 . 110.3 no
H4912 . C491 . H4913 . 109.8 no
C480 . C500 . H5002 . 108.5 no
C480 . C500 . H5001 . 110.2 no
H5002 . C500 . H5001 . 109.4 no
C480 . C500 . H5003 . 109.9 no
H5002 . C500 . H5003 . 109.5 no
H5001 . C500 . H5003 . 109.4 no
C481 . C501 . H5012 . 109.5 no
C481 . C501 . H5011 . 110.1 no
H5012 . C501 . H5011 . 109.4 no
C481 . C501 . H5013 . 109.3 no
H5012 . C501 . H5013 . 109.1 no
H5011 . C501 . H5013 . 109.4 no
C41 . C40 . N10 . 122.83(7) yes
C41 . C40 . H401 . 118.7 no
N10 . C40 . H401 . 118.4 no
C40 . C41 . C42 . 118.23(7) yes
C40 . C41 . H411 . 121.2 no
C42 . C41 . H411 . 120.6 no
C41 . C42 . C43 . 120.14(7) yes
C41 . C42 . H421 . 119.9 no
C43 . C42 . H421 . 120.0 no
C42 . C43 . C44 . 118.21(7) yes
C42 . C43 . H431 . 121.0 no
C44 . C43 . H431 . 120.7 no
C43 . C44 . N10 . 122.81(7) yes
C43 . C44 . H441 . 118.0 no
N10 . C44 . H441 . 119.2 no
Ti2 . N10 . C44 . 119.3(3) yes
Ti2 . N10 . C40 . 123.3(3) yes
C44 . N10 . C40 . 117.21(7) yes
Cl2 . C9 . Cl1 . 105.9(13) yes
Cl2 . C9 . H92 . 111.9 no
Cl1 . C9 . H92 . 110.8 no
Cl2 . C9 . H91 . 109.3 no
Cl1 . C9 . H91 . 109.4 no
H92 . C9 . H91 . 109.4 no
C30 . C31 . C33 . 107.0(7) yes
C30 . C31 . C34 . 111.9(9) yes
C33 . C31 . C34 . 111.0(9) yes
C30 . C31 . C32 . 106.8(8) yes
C33 . C31 . C32 . 108.3(10) yes
C34 . C31 . C32 . 111.6(8) yes
C31 . C33 . H331 . 108.9 no
C31 . C33 . H333 . 110.1 no
H331 . C33 . H333 . 109.4 no
C31 . C33 . H332 . 109.3 no
H331 . C33 . H332 . 109.1 no
H333 . C33 . H332 . 110.0 no
C31 . C34 . H341 . 109.1 no
C31 . C34 . H343 . 110.5 no
H341 . C34 . H343 . 108.9 no
C31 . C34 . H342 . 109.2 no
H341 . C34 . H342 . 109.5 no
H343 . C34 . H342 . 109.7 no
C31 . C32 . H321 . 109.7 no
C31 . C32 . H322 . 110.2 no
H321 . C32 . H322 . 109.1 no
C31 . C32 . H323 . 109.2 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C10 . C11 . 1.518(8) yes
C10 . O9 . 1.250(9) yes
C10 . O10 . 1.276(8) yes
C11 . C131 . 1.528(5) yes
C11 . C121 . 1.524(5) yes
C11 . C140 . 1.534(5) yes
C11 . C130 . 1.535(6) yes
C11 . C120 . 1.532(6) yes
C11 . C141 . 1.529(6) yes
C15 . C16 . 1.530(9) yes
C15 . O11 . 1.255(10) yes
C15 . O12 . 1.262(11) yes
C16 . C181 . 1.517(5) yes
C16 . C191 . 1.517(5) yes
C16 . C170 . 1.510(5) yes
C16 . C180 . 1.510(6) yes
C16 . C190 . 1.515(6) yes
C16 . C171 . 1.516(6) yes
C20 . C21 . 1.526(10) yes
C20 . O13 . 1.279(9) yes
C20 . O14 . 1.248(9) yes
C21 . C22 . 1.479(13) yes
C21 . C23 . 1.585(18) yes
C21 . C24 . 1.462(13) yes
C22 . H221 . 0.958 no
C22 . H222 . 0.960 no
C22 . H223 . 0.960 no
C23 . H232 . 0.962 no
C23 . H231 . 0.959 no
C23 . H233 . 0.959 no
C24 . H242 . 0.957 no
C24 . H241 . 0.961 no
C24 . H243 . 0.963 no
C25 . C26 . 1.540(11) yes
C25 . O15 . 1.254(10) yes
C25 . O16 . 1.250(11) yes
C26 . C27 . 1.476(17) yes
C26 . C28 . 1.482(14) yes
C26 . C29 . 1.642(19) yes
C27 . H273 . 0.962 no
C27 . H272 . 0.965 no
C27 . H271 . 0.963 no
C28 . H283 . 0.965 no
C28 . H282 . 0.962 no
C28 . H281 . 0.963 no
C29 . H291 . 0.962 no
C29 . H292 . 0.965 no
C29 . H293 . 0.964 no
C30 . O17 . 1.262(10) yes
C30 . O18 . 1.250(10) yes
C30 . C31 . 1.526(11) yes
C35 . C36 . 1.535(9) yes
C35 . O19 . 1.261(9) yes
C35 . O20 . 1.265(8) yes
C36 . C37 . 1.533(12) yes
C36 . C38 . 1.534(11) yes
C36 . C39 . 1.544(12) yes
C37 . H371 . 0.963 no
C37 . H372 . 0.962 no
C37 . H373 . 0.966 no
C38 . H382 . 0.970 no
C38 . H381 . 0.964 no
C38 . H383 . 0.964 no
C39 . H392 . 0.962 no
C39 . H391 . 0.961 no
C39 . H393 . 0.964 no
O1 . O2 . 1.275(11) yes
O1 . Ti1 . 1.842(9) yes
O2 . Ti1 . 1.831(9) yes
O3 . Ti1 . 1.931(5) yes
O3 . Ti5 . 1.877(5) yes
O3 . Ti6 . 2.120(5) yes
O4 . Ti1 . 2.551(6) yes
O4 . Ti2 . 1.818(4) yes
O4 . Ti6 . 1.879(5) yes
O5 . Ti1 . 2.031(5) yes
O5 . Ti2 . 1.926(5) yes
O5 . Ti3 . 1.927(5) yes
O6 . Ti2 . 1.848(5) yes
O6 . Ti3 . 2.188(5) yes
O6 . Ti4 . 1.924(5) yes
O7 . Ti3 . 1.867(4) yes
O7 . Ti4 . 2.147(5) yes
O7 . Ti5 . 1.918(4) yes
O8 . Ti4 . 1.883(4) yes
O8 . Ti5 . 2.131(5) yes
O8 . Ti6 . 1.905(4) yes
O9 . Ti6 . 2.063(5) yes
O10 . Ti5 . 2.034(5) yes
O11 . Ti5 . 2.076(5) yes
O12 . Ti4 . 2.036(6) yes
O13 . Ti4 . 2.064(5) yes
O14 . Ti3 . 2.033(5) yes
O15 . Ti2 . 2.075(5) yes
O16 . Ti3 . 2.071(5) yes
O17 . Ti2 . 2.049(5) yes
O18 . Ti1 . 2.054(6) yes
O19 . Ti6 . 2.027(5) yes
O20 . Ti1 . 2.092(4) yes
O21 . Ti6 . 1.782(5) yes
O21 . C450 . 1.415(7) yes
O21 . Ti6 . 1.782(5) yes
O21 . C451 . 1.416(5) yes
O22 . Ti4 . 1.766(5) yes
O22 . C481 . 1.435(6) yes
O22 . Ti4 . 1.766(5) yes
O22 . C480 . 1.436(7) yes
O23 . Ti5 . 1.774(5) yes
O23 . C54 . 1.480(12) yes
O24 . Ti3 . 1.772(6) yes
O24 . C511 . 1.436(7) yes
O24 . Ti3 . 1.772(6) yes
O24 . C510 . 1.437(6) yes
Ti1 . Ti2 . 3.148(2) yes
Ti1 . Ti3 . 3.6369(17) yes
Ti1 . Ti6 . 3.2744(18) yes
Ti2 . Ti3 . 2.976(2) yes
Ti2 . N10 . 2.166(5) yes
Ti3 . Ti4 . 3.1295(17) yes
Ti4 . Ti5 . 3.1075(19) yes
Ti4 . Ti6 . 3.4931(16) yes
Ti5 . Ti6 . 3.0812(17) yes
C180 . H1803 . 0.998 no
C180 . H1802 . 0.996 no
C180 . H1801 . 0.995 no
C181 . H1813 . 0.960 no
C181 . H1812 . 0.960 no
C181 . H1811 . 0.958 no
C190 . H1901 . 1.131 no
C190 . H1902 . 1.107 no
C190 . H1903 . 1.144 no
C191 . H1913 . 1.003 no
C191 . H1912 . 0.992 no
C191 . H1911 . 0.998 no
C170 . H1703 . 0.960 no
C170 . H1702 . 0.961 no
C170 . H1701 . 0.962 no
C171 . H1711 . 0.959 no
C171 . H1713 . 0.960 no
C171 . H1712 . 0.961 no
C130 . H1301 . 0.960 no
C130 . H1303 . 0.959 no
C130 . H1302 . 0.961 no
C131 . H1311 . 0.963 no
C131 . H1312 . 0.960 no
C131 . H1313 . 0.957 no
C120 . H1203 . 0.962 no
C120 . H1202 . 0.961 no
C120 . H1201 . 0.963 no
C121 . H1213 . 0.961 no
C121 . H1212 . 0.961 no
C121 . H1211 . 0.961 no
C140 . H1401 . 0.961 no
C140 . H1403 . 0.962 no
C140 . H1402 . 0.961 no
C141 . H1411 . 0.961 no
C141 . H1413 . 0.963 no
C141 . H1412 . 0.959 no
C510 . C530 . 1.501(6) yes
C510 . C520 . 1.495(6) yes
C510 . H5101 . 0.981 no
C511 . C531 . 1.499(7) yes
C511 . C521 . 1.498(7) yes
C511 . H5111 . 0.980 no
C530 . H5301 . 0.962 no
C530 . H5302 . 0.960 no
C530 . H5303 . 0.961 no
C531 . H5312 . 0.961 no
C531 . H5311 . 0.962 no
C531 . H5313 . 0.962 no
C520 . H5202 . 0.961 no
C520 . H5201 . 0.965 no
C520 . H5203 . 0.966 no
C521 . H5213 . 1.075 no
C521 . H5212 . 1.074 no
C521 . H5211 . 1.070 no
C55 . C54 . 1.512(16) yes
C55 . H551 . 0.966 no
C55 . H552 . 0.964 no
C55 . H553 . 0.962 no
C54 . C56 . 1.474(18) yes
C54 . H541 . 0.987 no
C56 . H561 . 0.963 no
C56 . H563 . 0.964 no
C56 . H562 . 0.964 no
C450 . C460 . 1.498(7) yes
C450 . C470 . 1.498(7) yes
C450 . H4501 . 0.979 no
C451 . C461 . 1.499(6) yes
C451 . C471 . 1.495(6) yes
C451 . H4511 . 0.994 no
C460 . H4601 . 0.950 no
C460 . H4602 . 0.950 no
C460 . H4603 . 0.950 no
C461 . H4613 . 0.962 no
C461 . H4612 . 0.959 no
C461 . H4611 . 0.960 no
C470 . H4701 . 0.961 no
C470 . H4702 . 0.962 no
C470 . H4703 . 0.962 no
C471 . H4711 . 0.961 no
C471 . H4712 . 0.965 no
C471 . H4713 . 0.965 no
C480 . C490 . 1.514(7) yes
C480 . C500 . 1.515(7) yes
C480 . H4801 . 0.984 no
C481 . C491 . 1.510(6) yes
C481 . C501 . 1.518(7) yes
C481 . H4811 . 0.989 no
C490 . H4901 . 0.962 no
C490 . H4903 . 0.959 no
C490 . H4902 . 0.962 no
C491 . H4911 . 0.961 no
C491 . H4912 . 0.961 no
C491 . H4913 . 0.964 no
C500 . H5002 . 0.962 no
C500 . H5001 . 0.959 no
C500 . H5003 . 0.961 no
C501 . H5012 . 0.966 no
C501 . H5011 . 0.964 no
C501 . H5013 . 0.965 no
C40 . C41 . 1.374(5) yes
C40 . N10 . 1.323(5) yes
C40 . H401 . 0.943 no
C41 . C42 . 1.348(5) yes
C41 . H411 . 0.938 no
C42 . C43 . 1.354(5) yes
C42 . H421 . 0.931 no
C43 . C44 . 1.361(5) yes
C43 . H431 . 0.938 no
C44 . N10 . 1.339(5) yes
C44 . H441 . 0.929 no
Cl1 . C9 . 1.65(2) yes
Cl2 . C9 . 1.78(2) yes
C9 . H92 . 0.974 no
C9 . H91 . 0.968 no
C31 . C33 . 1.550(12) yes
C31 . C34 . 1.495(15) yes
C31 . C32 . 1.557(15) yes
C33 . H331 . 0.958 no
C33 . H333 . 0.957 no
C33 . H332 . 0.957 no
C34 . H341 . 0.960 no
C34 . H343 . 0.959 no
C34 . H342 . 0.966 no
C32 . H321 . 0.958 no
C32 . H322 . 0.961 no
C32 . H323 . 0.959 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C531 . H5303 . C530 . 129 0.84 0.96 1.63(2) yes
C531 . H5303 . C521 . 126 0.84 1.90 2.48(2) yes
C531 . H5311 . O14 . 128 0.96 2.51 3.19(2) yes
C471 . H4501 . C450 . 144 0.93 0.98 1.82(2) yes
C471 . H4501 . C460 . 135 0.93 2.06 2.79(2) yes
C471 . H4501 . C461 . 129 0.93 1.77 2.46(2) yes
C471 . H4501 . C470 . 148 0.93 2.03 2.86(2) yes
C461 . H4612 . C470 . 126 0.96 1.80 2.49(2) yes
C471 . H4712 . C470 . 122 0.96 2.24 2.86(2) yes
C490 . H4902 . O13 . 137 0.96 2.57 3.34(2) yes
C41 . H411 . O23 4_656 151 0.94 2.57 3.42(2) yes
C42 . H421 . O20 4_656 171 0.93 2.53 3.46(2) yes
C470 . H4703 . O19 . 144 0.96 2.45 3.28(2) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 217 29 CH2Cl2
2 0.068 0.596 0.951 24 5 ' '
3 0.500 0.500 1.000 217 29 CH2Cl2
4 0.432 0.096 0.549 25 5 ' '
5 0.568 0.904 0.451 24 5 ' '
6 0.932 0.404 0.049 25 6 ' '
