#------------------------------------------------------------------------------
#$Date: 2019-11-05 13:15:47 +0100 (mar 05 de nov de 2019) $
#$Revision: 223348 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/17/7701737.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_7701737
loop_
_publ_author_name
'Fan, Xi'
'Fu, Hao'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Pyrazole-thermal synthesis: a new approach towards N-rich titanium-oxo
 clusters with photochromic behaviors.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8049
_journal_page_last               8052
_journal_paper_doi               10.1039/c9dt01628g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C29 H57 N7 O8 Ti3'
_chemical_formula_sum            'C29 H57 N7 O8 Ti3'
_chemical_formula_weight         775.51
_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     iterative
_audit_creation_date             2019-03-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-06 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.629(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7979(6)
_cell_length_b                   23.8477(14)
_cell_length_c                   13.0520(7)
_cell_measurement_reflns_used    3626
_cell_measurement_temperature    100.00(15)
_cell_measurement_theta_max      70.0660
_cell_measurement_theta_min      4.8980
_cell_volume                     3938.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  42.00   1.00    1.00    --    0.00  38.00  30.00   61
  2  ω    -18.00  52.00   1.00    1.00    --    0.00  57.00-120.00   70
  3  ω     -2.00  64.00   1.00    1.00    --   54.00 -77.00-180.00   66
  4  ω     12.00  96.00   1.00    1.00    --   54.00 -99.00 -60.00   84
  5  ω    -16.00  84.00   1.00    1.00    --   54.00 -77.00  60.00  100
  6  ω     58.00  93.00   1.00    1.00    --   54.00  57.00-120.00   35
  7  ω     40.00 122.00   1.00    1.00    --  108.00 -63.00  60.00   82
  8  ω    133.00 162.00   1.00    1.00    --  108.00  50.00 -30.00   29
  9  ω     43.00 112.00   1.00    1.00    --  108.00-111.00 -60.00   69
 10  ω     93.00 172.00   1.00    1.00    --  108.00  50.00  30.00   79
 11  ω     38.00  68.00   1.00    1.00    --  108.00 -77.00-120.00   30
 12  ω     91.00 176.00   1.00    1.00    --  108.00  63.00 120.00   85
 13  ω     67.00 128.00   1.00    1.00    --  108.00 -63.00 -90.00   61
 14  ω     36.00 102.00   1.00    1.00    --  108.00-111.00-120.00   66
 15  ω     93.00 141.00   1.00    1.00    --  108.00  38.00  90.00   48
 16  ω     69.00 118.00   1.00    1.00    --  108.00 -77.00   0.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0545242000
_diffrn_orient_matrix_UB_12      0.0042622000
_diffrn_orient_matrix_UB_13      0.0971992000
_diffrn_orient_matrix_UB_21      -0.0430261000
_diffrn_orient_matrix_UB_22      0.0583209000
_diffrn_orient_matrix_UB_23      -0.0352743000
_diffrn_orient_matrix_UB_31      -0.0999941000
_diffrn_orient_matrix_UB_32      -0.0274994000
_diffrn_orient_matrix_UB_33      -0.0596291000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16294
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.960
_diffrn_reflns_theta_min         3.895
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1273P)²+0.8790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4915
_reflns_number_total             7129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01628g2.cif
_cod_data_source_block           PTC-196
_cod_database_code               7701737
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         COTi
_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.
;
_reflns_odcompleteness_completeness 95.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C17(H17), C5(H5), C13(H13), C34(H34), C21(H21), C30(H30)
2.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C26(H26), C47(H47), C42(H42), C28(H28), C45(H45), C40(H40), C41(H41)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C35(H35A,H35B,H35C), C6(H6A,H6B,
 H6C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,
 H31B,H31C), C14(H14A,H14B,H14C), C32(H32A,H32B,H32C), C15(H15A,H15B,H15C),
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 16.979
_oxdiff_exptl_absorpt_empirical_full_min 0.311
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
Ti1 Ti -0.01761(7) 0.40023(4) 0.22121(7) 0.0265(3) Uani 1 1 d .
Ti2 Ti 0.23459(7) 0.45537(4) 0.19528(7) 0.0268(3) Uani 1 1 d .
Ti3 Ti 0.15102(7) 0.36158(4) 0.04178(7) 0.0273(3) Uani 1 1 d .
O4 O 0.2975(3) 0.41915(14) 0.3071(3) 0.0317(9) Uani 1 1 d .
O8 O 0.1641(3) 0.33947(15) -0.0878(3) 0.0350(9) Uani 1 1 d .
O12 O 0.0264(3) 0.34445(14) 0.3115(3) 0.0297(8) Uani 1 1 d .
O16 O -0.1460(3) 0.40660(14) 0.2661(3) 0.0318(8) Uani 1 1 d .
O20 O 0.2855(3) 0.40243(14) 0.0941(3) 0.0285(8) Uani 1 1 d .
N24 N 0.1159(3) 0.44894(17) -0.0249(3) 0.0286(10) Uani 1 1 d .
N25 N 0.1536(3) 0.49042(17) 0.0443(3) 0.0283(10) Uani 1 1 d .
O29 O 0.1894(3) 0.29596(14) 0.1052(3) 0.0347(9) Uani 1 1 d .
O33 O 0.3257(3) 0.51344(15) 0.1968(3) 0.0331(9) Uani 1 1 d .
O37 O 0.1119(2) 0.40291(13) 0.1612(3) 0.0257(8) Uani 1 1 d .
N38 N 0.0437(3) 0.47302(17) 0.3032(3) 0.0281(10) Uani 1 1 d .
N27 N 0.0818(3) 0.53191(17) -0.1010(3) 0.0281(10) Uani 1 1 d .
N39 N 0.1281(3) 0.50029(17) 0.2755(3) 0.0266(9) Uani 1 1 d .
N43 N -0.0149(3) 0.34229(17) 0.0145(4) 0.0317(11) Uani 1 1 d .
N44 N -0.0729(3) 0.34789(17) 0.0933(4) 0.0308(10) Uani 1 1 d .
C9 C 0.1428(4) 0.3347(2) -0.1963(5) 0.0385(14) Uani 1 1 d .
H9 H 0.071425 0.349081 -0.219084 0.046 Uiso 1 1 calc R
C46 C -0.1723(4) 0.3021(2) -0.0359(5) 0.0430(15) Uani 1 1 d .
H46 H -0.228369 0.283357 -0.074928 0.052 Uiso 1 1 calc R
C26 C 0.1336(4) 0.5384(2) -0.0040(4) 0.0281(11) Uani 1 1 d .
H26 H 0.153059 0.573076 0.025525 0.034 Uiso 1 1 calc R
C47 C -0.0752(4) 0.3150(2) -0.0640(5) 0.0350(13) Uani 1 1 d .
H47 H -0.054350 0.306272 -0.127356 0.042 Uiso 1 1 calc R
C17 C -0.2386(4) 0.4381(3) 0.2682(5) 0.0408(14) Uani 1 1 d .
H17 H -0.222800 0.477708 0.258004 0.049 Uiso 1 1 calc R
C5 C 0.3035(4) 0.3676(2) 0.3595(5) 0.0390(14) Uani 1 1 d .
H5 H 0.247297 0.342935 0.325944 0.047 Uiso 1 1 calc R
C42 C 0.0008(4) 0.5073(2) 0.3684(4) 0.0326(12) Uani 1 1 d .
H42 H -0.058028 0.498654 0.399350 0.039 Uiso 1 1 calc R
C28 C 0.0748(4) 0.4753(2) -0.1099(4) 0.0287(11) Uani 1 1 d .
H28 H 0.044017 0.457082 -0.169944 0.034 Uiso 1 1 calc R
C45 C -0.1676(4) 0.3233(2) 0.0627(5) 0.0335(13) Uani 1 1 d .
H45 H -0.221813 0.321014 0.102623 0.040 Uiso 1 1 calc R
C40 C 0.1365(4) 0.5503(2) 0.3220(4) 0.0312(12) Uani 1 1 d .
H40 H 0.188229 0.576791 0.314894 0.037 Uiso 1 1 calc R
C13 C -0.0229(5) 0.3045(3) 0.3670(5) 0.0443(16) Uani 1 1 d .
H13 H -0.095568 0.316329 0.370378 0.053 Uiso 1 1 calc R
C10 C 0.1443(5) 0.2730(3) -0.2267(5) 0.0480(16) Uani 1 1 d .
H10A H 0.212758 0.257446 -0.202568 0.072 Uiso 1 1 calc GR
H10B H 0.129186 0.269623 -0.300696 0.072 Uiso 1 1 calc GR
H10C H 0.091770 0.253014 -0.195793 0.072 Uiso 1 1 calc GR
C34 C 0.4211(4) 0.5415(2) 0.2354(5) 0.0412(14) Uani 1 1 d .
H34 H 0.478862 0.524244 0.204924 0.049 Uiso 1 1 calc R
C11 C 0.2194(5) 0.3695(3) -0.2485(5) 0.0484(16) Uani 1 1 d .
H11A H 0.210486 0.408427 -0.233580 0.073 Uiso 1 1 calc GR
H11B H 0.205473 0.363620 -0.322069 0.073 Uiso 1 1 calc GR
H11C H 0.290573 0.358273 -0.222804 0.073 Uiso 1 1 calc GR
C41 C 0.0572(5) 0.5570(2) 0.3823(5) 0.0409(14) Uani 1 1 d .
H41 H 0.044630 0.587640 0.422682 0.049 Uiso 1 1 calc R
C21 C 0.3893(4) 0.4057(2) 0.0650(5) 0.0386(14) Uani 1 1 d .
H21 H 0.437454 0.418946 0.125727 0.046 Uiso 1 1 calc R
C35 C 0.4447(5) 0.5353(3) 0.3529(6) 0.061(2) Uani 1 1 d .
H35A H 0.394313 0.556645 0.384228 0.091 Uiso 1 1 calc GR
H35B H 0.514655 0.548856 0.377168 0.091 Uiso 1 1 calc GR
H35C H 0.439940 0.496490 0.371213 0.091 Uiso 1 1 calc GR
C6 C 0.4100(6) 0.3412(3) 0.3516(8) 0.083(3) Uani 1 1 d .
H6A H 0.416767 0.335985 0.279957 0.125 Uiso 1 1 calc GR
H6B H 0.415004 0.305543 0.386138 0.125 Uiso 1 1 calc GR
H6C H 0.465397 0.365353 0.383676 0.125 Uiso 1 1 calc GR
C18 C -0.3245(5) 0.4198(3) 0.1826(6) 0.0543(18) Uani 1 1 d .
H18A H -0.297580 0.420125 0.117760 0.081 Uiso 1 1 calc GR
H18B H -0.383257 0.445101 0.178949 0.081 Uiso 1 1 calc GR
H18C H -0.347139 0.382581 0.196565 0.081 Uiso 1 1 calc GR
C30 C 0.2172(6) 0.2414(2) 0.0771(5) 0.0529(18) Uani 1 1 d .
H30 H 0.246738 0.243349 0.012107 0.063 Uiso 1 1 calc R
C22 C 0.3910(5) 0.4487(3) -0.0199(6) 0.0497(16) Uani 1 1 d .
H22A H 0.342309 0.437743 -0.079774 0.075 Uiso 1 1 calc GR
H22B H 0.460988 0.450992 -0.037747 0.075 Uiso 1 1 calc GR
H22C H 0.370875 0.484622 0.003944 0.075 Uiso 1 1 calc GR
C23 C 0.4266(5) 0.3493(3) 0.0380(5) 0.0452(15) Uani 1 1 d .
H23A H 0.435172 0.325866 0.098481 0.068 Uiso 1 1 calc GR
H23B H 0.493065 0.352865 0.012960 0.068 Uiso 1 1 calc GR
H23C H 0.375569 0.332816 -0.014817 0.068 Uiso 1 1 calc GR
C31 C 0.2987(6) 0.2156(3) 0.1600(7) 0.066(2) Uani 1 1 d .
H31A H 0.359307 0.239718 0.172815 0.099 Uiso 1 1 calc GR
H31B H 0.319585 0.179647 0.137031 0.099 Uiso 1 1 calc GR
H31C H 0.268698 0.211183 0.222671 0.099 Uiso 1 1 calc GR
C14 C 0.0370(5) 0.2989(3) 0.4764(5) 0.0474(16) Uani 1 1 d .
H14A H 0.107788 0.286483 0.473384 0.071 Uiso 1 1 calc GR
H14B H 0.001878 0.272060 0.514286 0.071 Uiso 1 1 calc GR
H14C H 0.038924 0.334590 0.510618 0.071 Uiso 1 1 calc GR
C32 C 0.1191(6) 0.2061(3) 0.0605(7) 0.073(3) Uani 1 1 d .
H32A H 0.081893 0.210221 0.118636 0.110 Uiso 1 1 calc GR
H32B H 0.138097 0.167523 0.053614 0.110 Uiso 1 1 calc GR
H32C H 0.074637 0.218128 -0.001461 0.110 Uiso 1 1 calc GR
C15 C -0.0246(7) 0.2483(3) 0.3092(6) 0.069(3) Uani 1 1 d .
H15A H -0.062186 0.252657 0.240274 0.103 Uiso 1 1 calc GR
H15B H -0.059253 0.220512 0.345437 0.103 Uiso 1 1 calc GR
H15C H 0.046537 0.236528 0.305753 0.103 Uiso 1 1 calc GR
C7 C 0.2893(7) 0.3761(4) 0.4696(6) 0.071(2) Uani 1 1 d .
H7A H 0.343154 0.400926 0.502548 0.107 Uiso 1 1 calc GR
H7B H 0.294622 0.340664 0.504867 0.107 Uiso 1 1 calc GR
H7C H 0.221011 0.392186 0.472307 0.107 Uiso 1 1 calc GR
C19 C -0.2732(5) 0.4314(4) 0.3731(6) 0.064(2) Uani 1 1 d .
H19A H -0.294596 0.393343 0.381697 0.097 Uiso 1 1 calc GR
H19B H -0.331569 0.456077 0.377980 0.097 Uiso 1 1 calc GR
H19C H -0.215524 0.440632 0.426263 0.097 Uiso 1 1 calc GR
C36 C 0.4114(5) 0.6020(2) 0.2023(7) 0.058(2) Uani 1 1 d .
H36A H 0.399894 0.604150 0.127994 0.087 Uiso 1 1 calc GR
H36B H 0.475294 0.621619 0.228890 0.087 Uiso 1 1 calc GR
H36C H 0.352904 0.618911 0.228896 0.087 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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_3
O12 Ti1 O16 93.38(17) .
O12 Ti1 O37 94.94(16) .
O12 Ti1 N38 102.53(16) .
O12 Ti1 N27 176.58(14) 3_565
O12 Ti1 N44 96.58(16) .
O16 Ti1 O37 171.65(15) .
O16 Ti1 N38 93.01(17) .
O16 Ti1 N27 85.10(16) 3_565
O16 Ti1 N44 95.22(17) .
O37 Ti1 N38 84.43(17) .
O37 Ti1 N27 86.64(15) 3_565
O37 Ti1 N44 84.61(17) .
N38 Ti1 N27 80.64(14) 3_565
N44 Ti1 N38 158.69(18) .
N44 Ti1 N27 80.53(15) 3_565
O4 Ti2 Ti3 104.51(11) .
O4 Ti2 O20 94.73(16) .
O4 Ti2 N25 172.74(16) .
O4 Ti2 O33 98.69(16) .
O4 Ti2 O37 96.99(15) .
O4 Ti2 N39 94.90(17) .
O20 Ti2 Ti3 39.73(9) .
O20 Ti2 N25 79.02(15) .
O20 Ti2 O37 77.42(15) .
O20 Ti2 N39 159.43(14) .
N25 Ti2 Ti3 68.32(10) .
O33 Ti2 Ti3 136.24(14) .
O33 Ti2 O20 102.52(17) .
O33 Ti2 N25 86.36(15) .
O33 Ti2 O37 164.26(14) .
O33 Ti2 N39 93.93(18) .
O37 Ti2 Ti3 38.74(11) .
O37 Ti2 N25 78.15(14) .
O37 Ti2 N39 83.39(16) .
N39 Ti2 Ti3 119.95(11) .
N39 Ti2 N25 89.92(16) .
O8 Ti3 Ti2 138.52(13) .
O8 Ti3 O20 105.42(17) .
O8 Ti3 N24 87.12(17) .
O8 Ti3 O29 96.85(18) .
O8 Ti3 O37 163.38(15) .
O8 Ti3 N43 90.60(18) .
O20 Ti3 Ti2 39.70(11) .
O20 Ti3 N24 78.21(14) .
O20 Ti3 N43 159.38(17) .
N24 Ti3 Ti2 67.30(10) .
O29 Ti3 Ti2 106.69(12) .
O29 Ti3 O20 95.99(15) .
O29 Ti3 N24 173.72(15) .
O29 Ti3 O37 98.92(17) .
O29 Ti3 N43 94.86(17) .
O37 Ti3 Ti2 39.52(10) .
O37 Ti3 O20 78.16(15) .
O37 Ti3 N24 77.64(16) .
O37 Ti3 N43 82.88(16) .
N43 Ti3 Ti2 120.02(13) .
N43 Ti3 N24 89.95(15) .
C5 O4 Ti2 144.0(3) .
C9 O8 Ti3 159.6(4) .
C13 O12 Ti1 135.7(3) .
C17 O16 Ti1 148.2(4) .
Ti2 O20 Ti3 100.56(17) .
C21 O20 Ti2 123.0(3) .
C21 O20 Ti3 135.7(3) .
N25 N24 Ti3 112.2(3) .
C28 N24 Ti3 142.3(4) .
C28 N24 N25 105.4(4) .
N24 N25 Ti2 112.2(3) .
C26 N25 Ti2 141.0(3) .
C26 N25 N24 106.7(4) .
C30 O29 Ti3 138.0(4) .
C34 O33 Ti2 152.2(3) .
Ti1 O37 Ti2 128.33(19) .
Ti1 O37 Ti3 129.60(16) .
Ti3 O37 Ti2 101.74(17) .
N39 N38 Ti1 120.4(3) .
C42 N38 Ti1 130.9(4) .
C42 N38 N39 107.0(4) .
C26 N27 Ti1 129.1(3) 3_565
C26 N27 C28 102.3(4) .
C28 N27 Ti1 128.6(3) 3_565
N38 N39 Ti2 119.0(3) .
C40 N39 Ti2 131.3(4) .
C40 N39 N38 108.7(5) .
N44 N43 Ti3 119.4(3) .
C47 N43 Ti3 131.7(4) .
C47 N43 N44 107.8(5) .
N43 N44 Ti1 119.8(3) .
C45 N44 Ti1 131.9(4) .
C45 N44 N43 107.5(4) .
O8 C9 C10 109.4(5) .
O8 C9 C11 111.5(4) .
C11 C9 C10 112.1(6) .
C45 C46 C47 104.5(5) .
N25 C26 N27 112.6(4) .
N43 C47 C46 109.8(6) .
O16 C17 C18 110.7(5) .
O16 C17 C19 109.0(5) .
C19 C17 C18 111.2(6) .
O4 C5 C6 108.3(6) .
O4 C5 C7 110.3(5) .
C7 C5 C6 111.2(6) .
N38 C42 C41 110.3(5) .
N24 C28 N27 113.0(4) .
N44 C45 C46 110.4(6) .
N39 C40 C41 110.2(5) .
O12 C13 C14 110.0(5) .
O12 C13 C15 108.3(6) .
C14 C13 C15 110.7(5) .
O33 C34 C35 110.0(5) .
O33 C34 C36 108.7(4) .
C36 C34 C35 112.1(6) .
C40 C41 C42 103.8(5) .
O20 C21 C22 110.3(4) .
O20 C21 C23 110.8(5) .
C23 C21 C22 113.5(6) .
O29 C30 C31 111.2(5) .
O29 C30 C32 108.4(6) .
C32 C30 C31 110.3(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O12 1.810(3) .
Ti1 O16 1.831(4) .
Ti1 O37 1.937(4) .
Ti1 N38 2.127(4) .
Ti1 N27 2.317(4) 3_565
Ti1 N44 2.119(4) .
Ti2 O4 1.781(3) .
Ti2 O20 2.005(4) .
Ti2 N25 2.246(4) .
Ti2 O33 1.809(3) .
Ti2 O37 2.005(3) .
Ti2 N39 2.128(4) .
Ti3 O8 1.803(4) .
Ti3 O20 2.006(3) .
Ti3 N24 2.276(4) .
Ti3 O29 1.804(3) .
Ti3 O37 1.972(4) .
Ti3 N43 2.149(4) .
O4 C5 1.403(6) .
O8 C9 1.407(7) .
O12 C13 1.403(7) .
O16 C17 1.407(7) .
O20 C21 1.438(7) .
N24 N25 1.377(5) .
N24 C28 1.315(6) .
N25 C26 1.313(6) .
O29 C30 1.413(7) .
O33 C34 1.417(6) .
N38 N39 1.356(6) .
N38 C42 1.353(7) .
N27 C26 1.347(6) .
N27 C28 1.356(6) .
N39 C40 1.335(6) .
N43 N44 1.363(7) .
N43 C47 1.352(6) .
N44 C45 1.351(6) .
C9 C10 1.524(8) .
C9 C11 1.521(9) .
C46 C47 1.383(9) .
C46 C45 1.375(9) .
C17 C18 1.509(8) .
C17 C19 1.508(9) .
C5 C6 1.519(10) .
C5 C7 1.489(10) .
C42 C41 1.385(8) .
C40 C41 1.384(9) .
C13 C14 1.522(8) .
C13 C15 1.536(10) .
C34 C35 1.525(9) .
C34 C36 1.507(8) .
C21 C22 1.512(9) .
C21 C23 1.487(8) .
C30 C31 1.515(9) .
C30 C32 1.499(10) .
