#------------------------------------------------------------------------------
#$Date: 2022-09-20 01:45:08 +0300 (Tue, 20 Sep 2022) $
#$Revision: 277988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711304.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_7711304
loop_
_publ_author_name
'Gao, Chang'
'Wang, Dexin'
'Liu, Yanshu'
'Zhang, Guanyun'
'Liu, Caiyun'
'Said, Amir'
'Niu, Huihui'
'Tung, Chen-Ho'
'Wang, Yifeng'
_publ_section_title
;
 New Picolinate-Functionalized Titanium-Oxide Clusters: Syntheses,
 Structure and Photocatalytic H2 Evolution
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01882A
_journal_year                    2022
_chemical_formula_moiety
'C108 H72 N18 O54 Ti12, 1.5(H4 O2), 2(C4 H11 N)'
_chemical_formula_sum            'C116 H100 N20 O57 Ti12'
_chemical_formula_weight         3260.95
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-04-04 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.021(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.8178(7)
_cell_length_b                   15.2483(3)
_cell_length_c                   32.1138(8)
_cell_measurement_reflns_used    11844
_cell_measurement_temperature    173
_cell_measurement_theta_max      75.9610
_cell_measurement_theta_min      2.9650
_cell_volume                     14678.5(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  88.00   1.00    0.29    --   48.45  67.00-157.00   58
  2  ω     88.00 161.00   1.00    1.13    --  106.49  67.00-157.00   73
  3  ω     93.00 173.00   1.00    1.13    --  106.49  57.00-120.00   80
  4  ω    102.00 177.00   1.00    1.13    --  106.49  19.00 150.00   75
  5  ω   -120.00 -30.00   1.00    0.29    --  -48.45 -67.00  69.00   90
  6  ω   -137.00-112.00   1.00    1.13    --  -86.25 -67.00  69.00   25
  7  ω    -61.00 -35.00   1.00    1.13    --  -86.25  67.00-157.00   26
  8  ω    -11.00  14.00   1.00    0.29    --  -48.45  67.00-157.00   25
  9  ω    -67.00 -31.00   1.00    0.29    --  -48.45  67.00-157.00   36
 10  ω    -42.00 -13.00   1.00    1.13    --  -86.25  38.00  30.00   29
 11  ω    -26.00  24.00   1.00    0.29    --  -48.45  19.00-150.00   50
 12  ω     39.00 105.00   1.00    1.13    --  106.49 -99.00 -60.00   66
 13  ω     35.00  64.00   1.00    1.13    --  106.49 -57.00 -60.00   29
 14  ω     40.00  81.00   1.00    1.13    --  106.49 -67.00  69.00   41
 15  ω     42.00 105.00   1.00    1.13    --  106.49 -77.00 120.00   63
 16  ω      3.00  55.00   1.00    0.29    --   48.45 -67.00  69.00   52
 17  ω     36.00  65.00   1.00    1.13    --  106.49 -57.00  30.00   29
 18  ω    140.00 178.00   1.00    1.13    --  106.49 125.00 120.00   38
 19  ω     96.00 130.00   1.00    1.13    --  106.49 125.00 120.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0203682000
_diffrn_orient_matrix_UB_12      -0.0559114000
_diffrn_orient_matrix_UB_13      0.0436424000
_diffrn_orient_matrix_UB_21      -0.0259668000
_diffrn_orient_matrix_UB_22      0.0540406000
_diffrn_orient_matrix_UB_23      0.0216855000
_diffrn_orient_matrix_UB_31      -0.0393777000
_diffrn_orient_matrix_UB_32      -0.0644947000
_diffrn_orient_matrix_UB_33      -0.0196682000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            44649
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.544
_diffrn_reflns_theta_min         3.013
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       needle
_exptl_crystal_F_000             6624
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.352
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         14543
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.1097
_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)+(0.1880P)²+245.4452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2974
_refine_ls_wR_factor_ref         0.3261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10617
_reflns_number_total             14543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01882a2.cif
_cod_data_source_block           2
_cod_original_cell_volume        14678.5(6)
_cod_database_code               7711304
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     'Ti O C N'
_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_max   0.942
_shelx_estimated_absorpt_t_min   0.713
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C40-C39
 1.42 with sigma of 0.02
 C58-C57
 1.45 with sigma of 0.02
 C57-N10
 1.45 with sigma of 0.02
 C58-N10
 2.35 with sigma of 0.02
 C39-C40
 1.42 with sigma of 0.02
 C41-C40
 1.42 with sigma of 0.02
 C41-N6
 1.42 with sigma of 0.02
 N6-C37
 1.42 with sigma of 0.02
 C37-C38
 1.42 with sigma of 0.02
 C39-C38
 1.42 with sigma of 0.02
 C42-C41
 1.42 with sigma of 0.02
 C39-C41
 2.35 with sigma of 0.02
 C39-C37
 2.35 with sigma of 0.02
 C37-C41
 2.35 with sigma of 0.02
 C40-C38
 2.35 with sigma of 0.02
 C38-N6
 2.35 with sigma of 0.02
 N6-C40
 2.35 with sigma of 0.02
 C37-C40
 2.8 with sigma of 0.02
 C39-N6
 2.8 with sigma of 0.02
 C38-C41
 2.8 with sigma of 0.02
 N10-C55
 1.45 with sigma of 0.02
 C56-N10
 2.35 with sigma of 0.02
 C56-C55
 1.45 with sigma of 0.02
3. Restrained planarity
 O26, O27, N9, C25, C26, C27, C28, C29, C30
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N10 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(N10) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Fixed Sof: H4A(0.5) H4B(0.5)
6.a Free rotating group:
 O4(H4A,H4B), O28(H28A,H28B)
6.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C57(H57A,H57B)
6.c Aromatic/amide H refined with riding coordinates:
 N10(H10A), C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21),
  C22(H22), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C45(H45), C46(H46),
  C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53)
6.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C58(H58A,H58B,H58C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 488 electrons were 
found in a volume of 1996Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[CH3CN] per Asymmetric Unit 
which account for 528 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.392
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 0.76013(4) 0.53667(8) 0.57334(5) 0.0395(3) Uani 1 1 d . . . . .
Ti2 Ti 0.65122(4) 0.59109(11) 0.49714(6) 0.0600(5) Uani 1 1 d . . . . .
Ti3 Ti 0.63332(4) 0.71531(8) 0.39505(5) 0.0395(3) Uani 1 1 d . . . . .
Ti4 Ti 0.64708(4) 0.91081(8) 0.45618(4) 0.0356(3) Uani 1 1 d . . . . .
Ti5 Ti 0.66204(5) 0.79167(12) 0.55384(6) 0.0614(5) Uani 1 1 d . . . . .
Ti6 Ti 0.77516(4) 0.73964(9) 0.63005(5) 0.0441(3) Uani 1 1 d . . . . .
O1 O 0.71094(16) 0.5701(4) 0.5218(2) 0.0567(15) Uani 1 1 d . . . . .
O2 O 0.64456(15) 0.6508(3) 0.44556(19) 0.0465(12) Uani 1 1 d . . . . .
O3 O 0.62590(15) 0.8231(3) 0.41583(18) 0.0416(11) Uani 1 1 d . . . . .
O4 O 0.7500 0.7500 0.5000 0.104(5) Uani 1 2 d GS . P . .
H4A H 0.7303 0.7547 0.4721 0.156 Uiso 0.5 1 d G U P . .
H4B H 0.7744 0.7352 0.4974 0.156 Uiso 0.5 1 d G U P . .
O5 O 0.76995(17) 0.6242(3) 0.61424(19) 0.0481(13) Uani 1 1 d . . . . .
O6 O 0.72029(18) 0.7746(4) 0.58970(19) 0.0522(14) Uani 1 1 d . . . . .
O7 O 0.67250(16) 0.8542(4) 0.5099(2) 0.0536(15) Uani 1 1 d . . . . .
O8 O 0.80995(17) 0.7814(3) 0.60245(19) 0.0474(12) Uani 1 1 d . . . . .
O9 O 0.80317(15) 0.5619(3) 0.55391(17) 0.0393(10) Uani 1 1 d . . . . .
O10 O 0.75943(19) 0.4052(3) 0.5528(2) 0.0588(15) Uani 1 1 d . . . . .
O11 O 0.7776(3) 0.2655(4) 0.5694(3) 0.091(3) Uani 1 1 d . . . . .
O12 O 0.63182(19) 0.4750(4) 0.4591(3) 0.088(3) Uani 1 1 d . . . . .
O13 O 0.5793(3) 0.3792(6) 0.4186(6) 0.169(7) Uani 1 1 d . . . . .
O14 O 0.6145(2) 0.6079(5) 0.3524(3) 0.098(3) Uani 1 1 d . . . . .
O15 O 0.5607(4) 0.5325(9) 0.2978(5) 0.213(9) Uani 1 1 d . . . . .
O16 O 0.64423(18) 0.5011(6) 0.5454(3) 0.098(3) Uani 1 1 d . . . . .
O17 O 0.71409(16) 0.4802(4) 0.5980(2) 0.0636(18) Uani 1 1 d . . . . .
O18 O 0.6364(2) 1.1731(4) 0.4880(3) 0.0749(19) Uani 1 1 d . . . . .
O19 O 0.65203(18) 1.0297(4) 0.49034(19) 0.0514(13) Uani 1 1 d . . . . .
O20 O 0.58423(16) 0.9115(3) 0.46213(19) 0.0472(12) Uani 1 1 d . . . . .
O21 O 0.5932(2) 0.8297(6) 0.5227(3) 0.108(4) Uani 1 1 d . . . . .
O22 O 0.6604(4) 0.9027(8) 0.5902(3) 0.135(5) Uani 1 1 d . . . . .
O23 O 0.6424(6) 0.9592(11) 0.6425(5) 0.192(7) Uani 1 1 d . . . . .
O24 O 0.7678(4) 0.9234(7) 0.7233(4) 0.125(4) Uani 1 1 d . . . . .
O25 O 0.7776(2) 0.8534(4) 0.6667(2) 0.0724(19) Uani 1 1 d . . . . .
O26 O 0.83371(18) 0.7113(3) 0.69026(18) 0.0528(13) Uani 1 1 d . . . . .
O27 O 0.89142(18) 0.7219(4) 0.67095(19) 0.0645(17) Uani 1 1 d . . . . .
O28 O 0.8153(3) 0.1789(5) 0.5181(4) 0.113(4) Uani 1 1 d G . . . .
H28A H 0.8325 0.1343 0.5303 0.169 Uiso 1 1 d G U . . .
H28B H 0.7911 0.1560 0.4978 0.169 Uiso 1 1 d G U . . .
O29 O 0.64579(16) 0.6820(4) 0.5304(2) 0.0617(17) Uani 1 1 d . . . . .
N1 N 0.80352(19) 0.4557(4) 0.6361(2) 0.0461(15) Uani 1 1 d . . . . .
N2 N 0.5758(2) 0.5765(5) 0.4727(3) 0.063(2) Uani 1 1 d . . . . .
N3 N 0.5583(2) 0.7004(5) 0.3703(2) 0.0555(18) Uani 1 1 d . . . . .
N4 N 0.60957(17) 1.0111(3) 0.40336(19) 0.0343(11) Uani 1 1 d . . . . .
N5 N 0.4966(3) 0.9427(7) 0.4455(3) 0.075(3) Uani 1 1 d . . . . .
N6 N 0.6386(3) 0.7459(8) 0.6054(3) 0.128(6) Uani 1 1 d D . . . .
N7 N 0.7479(2) 0.7044(6) 0.6819(2) 0.061(2) Uani 1 1 d . . . . .
N8 N 0.6223(3) 0.3498(7) 0.5797(4) 0.095(3) Uani 1 1 d . . . . .
N9 N 0.8841(4) 0.6264(4) 0.7689(3) 0.100(4) Uani 1 1 d . . . . .
N10 N 0.7214(6) 1.0168(17) 0.5864(8) 0.224(7) Uani 1 1 d D U . . .
H10A H 0.7043 0.9725 0.5866 0.268 Uiso 1 1 calc R U . . .
C1 C 0.8228(3) 0.4857(6) 0.6790(3) 0.056(2) Uani 1 1 d . . . . .
H1 H 0.8227 0.5470 0.6844 0.067 Uiso 1 1 calc R U . . .
C2 C 0.8430(4) 0.4294(7) 0.7156(4) 0.072(3) Uani 1 1 d . . . . .
H2 H 0.8554 0.4519 0.7458 0.086 Uiso 1 1 calc R U . . .
C3 C 0.8451(4) 0.3415(8) 0.7083(4) 0.089(4) Uani 1 1 d . . . . .
H3 H 0.8602 0.3027 0.7329 0.107 Uiso 1 1 calc R U . . .
C4 C 0.8243(3) 0.3102(5) 0.6635(4) 0.070(3) Uani 1 1 d . . . . .
H4 H 0.8240 0.2492 0.6571 0.084 Uiso 1 1 calc R U . . .
C5 C 0.8044(3) 0.3700(5) 0.6289(3) 0.057(2) Uani 1 1 d . . . . .
C6 C 0.7790(3) 0.3437(5) 0.5804(4) 0.065(3) Uani 1 1 d . . . . .
C7 C 0.6730(2) 0.4672(6) 0.5809(3) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.6561(2) 0.4030(5) 0.6052(3) 0.0432(17) Uani 1 1 d . . . . .
C9 C 0.6746(3) 0.4000(9) 0.6502(3) 0.082(3) Uani 1 1 d . . . . .
H9 H 0.6973 0.4406 0.6671 0.099 Uiso 1 1 calc R U . . .
C10 C 0.6610(4) 0.3389(13) 0.6715(4) 0.131(7) Uani 1 1 d . . . . .
H10 H 0.6749 0.3348 0.7038 0.157 Uiso 1 1 calc R U . . .
C11 C 0.6280(4) 0.2835(10) 0.6481(6) 0.124(7) Uani 1 1 d . . . . .
H11 H 0.6185 0.2406 0.6637 0.149 Uiso 1 1 calc R U . . .
C12 C 0.6088(5) 0.2888(10) 0.6030(7) 0.125(6) Uani 1 1 d . . . . .
H12 H 0.5851 0.2497 0.5865 0.151 Uiso 1 1 calc R U . . .
C13 C 0.5490(3) 0.6298(8) 0.4819(3) 0.072(3) Uani 1 1 d . . . . .
H13 H 0.5611 0.6814 0.4991 0.087 Uiso 1 1 calc R U . . .
C14 C 0.5041(3) 0.6133(10) 0.4675(5) 0.097(4) Uani 1 1 d . . . . .
H14 H 0.4858 0.6523 0.4755 0.117 Uiso 1 1 calc R U . . .
C15 C 0.4864(4) 0.5435(12) 0.4428(7) 0.135(7) Uani 1 1 d . . . . .
H15 H 0.4552 0.5330 0.4315 0.162 Uiso 1 1 calc R U . . .
C16 C 0.5137(4) 0.4864(11) 0.4336(7) 0.126(6) Uani 1 1 d . . . . .
H16 H 0.5020 0.4341 0.4168 0.152 Uiso 1 1 calc R U . . .
C17 C 0.5583(3) 0.5055(7) 0.4488(5) 0.087(4) Uani 1 1 d . . . . .
C18 C 0.5919(3) 0.4481(7) 0.4413(6) 0.109(6) Uani 1 1 d . . . . .
C19 C 0.5324(3) 0.7508(8) 0.3827(4) 0.072(3) Uani 1 1 d . . . . .
H19 H 0.5451 0.7947 0.4053 0.086 Uiso 1 1 calc R U . . .
C20 C 0.4859(4) 0.7391(15) 0.3621(6) 0.141(7) Uani 1 1 d . . . . .
H20 H 0.4672 0.7729 0.3720 0.170 Uiso 1 1 calc R U . . .
C21 C 0.4678(5) 0.6801(16) 0.3284(6) 0.149(8) Uani 1 1 d . . . . .
H21 H 0.4363 0.6737 0.3135 0.179 Uiso 1 1 calc R U . . .
C22 C 0.4951(4) 0.6300(9) 0.3162(5) 0.100(4) Uani 1 1 d . . . . .
H22 H 0.4831 0.5878 0.2925 0.120 Uiso 1 1 calc R U . . .
C23 C 0.5404(3) 0.6408(7) 0.3383(4) 0.074(3) Uani 1 1 d . . . . .
C24 C 0.5735(4) 0.5878(8) 0.3281(6) 0.122(6) Uani 1 1 d . . . . .
C25 C 0.8733(3) 0.6994(3) 0.6965(2) 0.061(2) Uani 1 1 d . U . . .
C26 C 0.9017(3) 0.6523(4) 0.7400(3) 0.094(3) Uani 1 1 d . U . . .
C27 C 0.9447(4) 0.6380(6) 0.7480(3) 0.135(4) Uani 1 1 d . U . . .
H27 H 0.9556 0.6577 0.7264 0.162 Uiso 1 1 calc R U . . .
C28 C 0.9730(5) 0.5960(7) 0.7864(4) 0.168(5) Uani 1 1 d . U . . .
H28 H 1.0033 0.5861 0.7919 0.202 Uiso 1 1 calc R U . . .
C29 C 0.9558(6) 0.5686(7) 0.8167(4) 0.175(5) Uani 1 1 d . U . . .
H29 H 0.9745 0.5391 0.8438 0.210 Uiso 1 1 calc R U . . .
C30 C 0.9114(6) 0.5839(6) 0.8079(3) 0.171(6) Uani 1 1 d . U . . .
H30 H 0.8999 0.5647 0.8290 0.205 Uiso 1 1 calc R U . . .
C31 C 0.7359(3) 0.6269(8) 0.6895(3) 0.074(3) Uani 1 1 d . . . . .
H31 H 0.7351 0.5798 0.6699 0.088 Uiso 1 1 calc R U . . .
C32 C 0.7241(4) 0.6116(12) 0.7263(5) 0.108(5) Uani 1 1 d . . . . .
H32 H 0.7162 0.5545 0.7322 0.129 Uiso 1 1 calc R U . . .
C33 C 0.7243(5) 0.6816(16) 0.7538(5) 0.131(7) Uani 1 1 d . . . . .
H33 H 0.7160 0.6734 0.7786 0.157 Uiso 1 1 calc R U . . .
C34 C 0.7361(4) 0.7603(13) 0.7451(4) 0.111(5) Uani 1 1 d . . . . .
H34 H 0.7359 0.8086 0.7637 0.133 Uiso 1 1 calc R U . . .
C35 C 0.7487(3) 0.7728(9) 0.7095(3) 0.079(3) Uani 1 1 d . . . . .
C36 C 0.7657(4) 0.8559(9) 0.6998(4) 0.089(4) Uani 1 1 d . . . . .
C37 C 0.6250(6) 0.6573(10) 0.6091(5) 0.146(5) Uani 1 1 d D U . . .
H37 H 0.6271 0.6133 0.5890 0.175 Uiso 1 1 calc R U . . .
C38 C 0.6092(6) 0.6360(9) 0.6413(5) 0.150(5) Uani 1 1 d D U . . .
H38 H 0.6017 0.5773 0.6451 0.180 Uiso 1 1 calc R U . . .
C39 C 0.6046(7) 0.7046(11) 0.6686(6) 0.166(5) Uani 1 1 d D U . . .
H39 H 0.5895 0.6946 0.6879 0.199 Uiso 1 1 calc R U . . .
C40 C 0.6229(6) 0.7896(10) 0.6671(5) 0.151(5) Uani 1 1 d D U . . .
H40 H 0.6269 0.8318 0.6902 0.181 Uiso 1 1 calc R U . . .
C41 C 0.6341(6) 0.8079(9) 0.6319(5) 0.140(5) Uani 1 1 d D U . . .
C42 C 0.6477(5) 0.8932(10) 0.6242(7) 0.138(7) Uani 1 1 d D . . . .
C43 C 0.5709(3) 0.8753(6) 0.4891(3) 0.063(3) Uani 1 1 d . . . . .
C44 C 0.5219(3) 0.8862(6) 0.4795(3) 0.058(2) Uani 1 1 d . . . . .
C45 C 0.5056(3) 0.8416(7) 0.5056(3) 0.069(3) Uani 1 1 d . . . . .
H45 H 0.5242 0.8033 0.5290 0.083 Uiso 1 1 calc R U . . .
C46 C 0.4620(3) 0.8530(9) 0.4978(4) 0.090(4) Uani 1 1 d . . . . .
H46 H 0.4499 0.8210 0.5155 0.108 Uiso 1 1 calc R U . . .
C47 C 0.4348(3) 0.9103(9) 0.4645(4) 0.082(3) Uani 1 1 d . . . . .
H47 H 0.4047 0.9193 0.4600 0.098 Uiso 1 1 calc R U . . .
C48 C 0.4522(3) 0.9533(8) 0.4385(3) 0.070(3) Uani 1 1 d . . . . .
H48 H 0.4337 0.9914 0.4150 0.084 Uiso 1 1 calc R U . . .
C49 C 0.6109(2) 1.0931(4) 0.4187(3) 0.0454(17) Uani 1 1 d . . . . .
C50 C 0.5931(3) 1.1624(6) 0.3903(4) 0.069(3) Uani 1 1 d . . . . .
H50 H 0.5938 1.2196 0.4022 0.083 Uiso 1 1 calc R U . . .
C51 C 0.5737(4) 1.1479(6) 0.3435(4) 0.081(3) Uani 1 1 d . . . . .
H51 H 0.5625 1.1956 0.3230 0.097 Uiso 1 1 calc R U . . .
C52 C 0.5711(3) 1.0636(7) 0.3272(3) 0.067(3) Uani 1 1 d . . . . .
H52 H 0.5570 1.0520 0.2954 0.081 Uiso 1 1 calc R U . . .
C53 C 0.5895(2) 0.9959(6) 0.3583(3) 0.0487(18) Uani 1 1 d . . . . .
H53 H 0.5879 0.9375 0.3474 0.058 Uiso 1 1 calc R U . . .
C54 C 0.6348(3) 1.1012(5) 0.4695(3) 0.0522(19) Uani 1 1 d . . . . .
C55 C 0.7127(12) 1.1070(16) 0.6042(11) 0.236(8) Uani 1 1 d D U . . .
H55A H 0.7411 1.1380 0.6215 0.283 Uiso 1 1 calc R U . . .
H55B H 0.6936 1.1447 0.5785 0.283 Uiso 1 1 calc R U . . .
C56 C 0.6904(12) 1.085(2) 0.6332(11) 0.283(12) Uani 1 1 d D U . . .
H56A H 0.6641 1.1229 0.6256 0.425 Uiso 1 1 calc R U . . .
H56B H 0.7108 1.0950 0.6651 0.425 Uiso 1 1 calc R U . . .
H56C H 0.6812 1.0238 0.6288 0.425 Uiso 1 1 calc R U . . .
C57 C 0.7576(8) 0.999(2) 0.5684(8) 0.206(7) Uani 1 1 d D U . . .
H57A H 0.7587 0.9353 0.5627 0.248 Uiso 1 1 calc R U . . .
H57B H 0.7500 1.0302 0.5392 0.248 Uiso 1 1 calc R U . . .
C58 C 0.7996(6) 1.0273(15) 0.6004(8) 0.177(7) Uani 1 1 d D U . . .
H58A H 0.8202 1.0332 0.5854 0.265 Uiso 1 1 calc R U . . .
H58B H 0.8115 0.9843 0.6251 0.265 Uiso 1 1 calc R U . . .
H58C H 0.7964 1.0842 0.6130 0.265 Uiso 1 1 calc R U . . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O10 95.0(3) . . ?
O1 Ti1 O17 87.3(2) . . ?
O1 Ti1 N1 159.3(2) . . ?
O5 Ti1 O1 106.2(3) . . ?
O5 Ti1 O10 154.9(2) . . ?
O5 Ti1 O17 88.4(3) . . ?
O5 Ti1 N1 84.0(2) . . ?
O9 Ti1 O1 98.8(2) . . ?
O9 Ti1 O5 99.3(2) . . ?
O9 Ti1 O10 90.3(2) . . ?
O9 Ti1 O17 168.4(2) . . ?
O9 Ti1 N1 97.2(2) . . ?
O10 Ti1 O17 79.3(3) . . ?
O10 Ti1 N1 71.8(2) . . ?
O17 Ti1 N1 74.9(2) . . ?
O1 Ti2 O2 101.1(2) . . ?
O1 Ti2 O12 97.0(3) . . ?
O1 Ti2 O16 89.2(2) . . ?
O1 Ti2 N2 163.4(3) . . ?
O2 Ti2 O12 89.8(3) . . ?
O2 Ti2 O16 164.7(3) . . ?
O2 Ti2 N2 91.4(2) . . ?
O12 Ti2 O16 77.6(4) . . ?
O12 Ti2 N2 71.8(3) . . ?
O16 Ti2 N2 76.5(2) . . ?
O29 Ti2 O1 103.1(3) . . ?
O29 Ti2 O2 98.6(2) . . ?
O29 Ti2 O12 156.1(3) . . ?
O29 Ti2 O16 89.9(3) . . ?
O29 Ti2 N2 85.6(3) . . ?
O2 Ti3 O3 99.8(2) . . ?
O2 Ti3 O8 98.3(2) . 7_666 ?
O2 Ti3 O14 93.4(3) . . ?
O2 Ti3 O27 169.2(2) . 7_666 ?
O2 Ti3 N3 93.2(2) . . ?
O3 Ti3 O8 104.1(2) . 7_666 ?
O3 Ti3 O14 155.3(2) . . ?
O3 Ti3 O27 84.6(2) . 7_666 ?
O3 Ti3 N3 86.0(3) . . ?
O8 Ti3 O14 94.4(3) 7_666 . ?
O8 Ti3 O27 90.0(2) 7_666 7_666 ?
O8 Ti3 N3 163.1(3) 7_666 . ?
O14 Ti3 O27 79.0(3) . 7_666 ?
O14 Ti3 N3 72.4(3) . . ?
O27 Ti3 N3 77.3(2) 7_666 . ?
O3 Ti4 O7 103.1(3) . . ?
O3 Ti4 O9 98.8(2) . 7_666 ?
O3 Ti4 O19 161.8(2) . . ?
O3 Ti4 O20 87.9(2) . . ?
O3 Ti4 N4 91.7(2) . . ?
O7 Ti4 O9 100.3(2) . 7_666 ?
O7 Ti4 O19 90.3(3) . . ?
O7 Ti4 O20 90.2(2) . . ?
O7 Ti4 N4 161.5(2) . . ?
O9 Ti4 O19 90.6(2) 7_666 . ?
O9 Ti4 O20 165.8(2) 7_666 . ?
O9 Ti4 N4 88.03(19) 7_666 . ?
O19 Ti4 O20 79.7(2) . . ?
O19 Ti4 N4 73.0(2) . . ?
O20 Ti4 N4 79.21(19) . . ?
O6 Ti5 O7 94.8(2) . . ?
O6 Ti5 O21 167.9(4) . . ?
O6 Ti5 O22 91.3(3) . . ?
O6 Ti5 O29 100.8(3) . . ?
O6 Ti5 N6 94.5(3) . . ?
O7 Ti5 O21 89.6(2) . . ?
O7 Ti5 O22 93.7(3) . . ?
O7 Ti5 N6 165.3(3) . . ?
O21 Ti5 N6 79.2(3) . . ?
O22 Ti5 O21 77.1(4) . . ?
O22 Ti5 N6 74.7(4) . . ?
O29 Ti5 O7 105.8(3) . . ?
O29 Ti5 O21 88.9(3) . . ?
O29 Ti5 O22 155.9(4) . . ?
O29 Ti5 N6 83.5(4) . . ?
O5 Ti6 O8 102.0(2) . . ?
O5 Ti6 O25 160.4(3) . . ?
O5 Ti6 O26 90.3(2) . . ?
O5 Ti6 N7 87.4(3) . . ?
O6 Ti6 O5 97.5(3) . . ?
O6 Ti6 O8 100.7(2) . . ?
O6 Ti6 O25 87.6(3) . . ?
O6 Ti6 O26 165.1(2) . . ?
O6 Ti6 N7 91.2(2) . . ?
O8 Ti6 O25 95.5(3) . . ?
O8 Ti6 O26 90.0(2) . . ?
O8 Ti6 N7 163.6(3) . . ?
O25 Ti6 O26 81.0(2) . . ?
O25 Ti6 N7 73.5(3) . . ?
O26 Ti6 N7 76.4(2) . . ?
Ti2 O1 Ti1 146.1(3) . . ?
Ti3 O2 Ti2 174.3(3) . . ?
Ti4 O3 Ti3 149.8(3) . . ?
H4A O4 H4B 104.6 . . ?
Ti1 O5 Ti6 152.3(3) . . ?
Ti5 O6 Ti6 169.0(3) . . ?
Ti4 O7 Ti5 145.2(3) . . ?
Ti6 O8 Ti3 144.7(3) . 7_666 ?
Ti1 O9 Ti4 170.8(3) . 7_666 ?
C6 O10 Ti1 123.2(6) . . ?
C18 O12 Ti2 123.3(8) . . ?
C24 O14 Ti3 123.4(8) . . ?
C7 O16 Ti2 130.8(5) . . ?
C7 O17 Ti1 134.1(5) . . ?
C54 O19 Ti4 122.6(5) . . ?
C43 O20 Ti4 132.9(5) . . ?
C43 O21 Ti5 133.8(5) . . ?
C42 O22 Ti5 117.8(11) . . ?
C36 O25 Ti6 122.9(8) . . ?
C25 O26 Ti6 132.0(5) . . ?
C25 O27 Ti3 132.9(5) . 7_666 ?
H28A O28 H28B 104.7 . . ?
Ti2 O29 Ti5 150.2(3) . . ?
C1 N1 Ti1 125.7(5) . . ?
C5 N1 Ti1 115.1(6) . . ?
C5 N1 C1 118.7(7) . . ?
C13 N2 Ti2 126.4(7) . . ?
C17 N2 Ti2 115.8(7) . . ?
C17 N2 C13 117.7(8) . . ?
C19 N3 Ti3 125.1(7) . . ?
C23 N3 Ti3 114.7(7) . . ?
C23 N3 C19 119.9(8) . . ?
C49 N4 Ti4 115.6(5) . . ?
C49 N4 C53 119.1(6) . . ?
C53 N4 Ti4 125.0(5) . . ?
C44 N5 C48 117.1(8) . . ?
C37 N6 Ti5 124.9(7) . . ?
C41 N6 Ti5 115.0(8) . . ?
C41 N6 C37 120.0(7) . . ?
C31 N7 Ti6 126.6(7) . . ?
C31 N7 C35 120.2(8) . . ?
C35 N7 Ti6 112.9(7) . . ?
C8 N8 C12 116.3(11) . . ?
C26 N9 C30 117.7(13) . . ?
C55 N10 H10A 117.4 . . ?
C57 N10 H10A 117.4 . . ?
C57 N10 C55 125(2) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.5(9) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(11) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.3(9) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.3(9) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 123.1(9) . . ?
N1 C5 C6 113.8(7) . . ?
C4 C5 C6 122.9(8) . . ?
O10 C6 C5 116.0(8) . . ?
O11 C6 O10 124.3(10) . . ?
O11 C6 C5 119.7(8) . . ?
O16 C7 C8 116.2(6) . . ?
O17 C7 O16 127.8(6) . . ?
O17 C7 C8 116.0(7) . . ?
N8 C8 C7 117.7(8) . . ?
C9 C8 N8 122.8(8) . . ?
C9 C8 C7 119.5(8) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.9(11) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(11) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(10) . . ?
C12 C11 H11 120.3 . . ?
N8 C12 H12 119.3 . . ?
C11 C12 N8 121.4(12) . . ?
C11 C12 H12 119.3 . . ?
N2 C13 H13 118.9 . . ?
N2 C13 C14 122.3(12) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(13) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(12) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(15) . . ?
C17 C16 H16 120.5 . . ?
N2 C17 C16 122.2(13) . . ?
N2 C17 C18 113.5(8) . . ?
C16 C17 C18 124.3(13) . . ?
O12 C18 C17 115.6(12) . . ?
O13 C18 O12 124.7(12) . . ?
O13 C18 C17 119.8(9) . . ?
N3 C19 H19 120.3 . . ?
N3 C19 C20 119.5(12) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(15) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(12) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(14) . . ?
C23 C22 H22 120.4 . . ?
N3 C23 C22 122.2(12) . . ?
N3 C23 C24 114.2(9) . . ?
C22 C23 C24 123.5(12) . . ?
O14 C24 C23 114.2(11) . . ?
O15 C24 O14 125.7(15) . . ?
O15 C24 C23 120.0(12) . . ?
O26 C25 O27 127.0(7) . . ?
O26 C25 C26 115.6(7) . . ?
O27 C25 C26 117.5(7) . . ?
N9 C26 C25 120.2(9) . . ?
N9 C26 C27 122.5(9) . . ?
C27 C26 C25 117.3(9) . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.5(12) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 121.3 . . ?
C27 C28 C29 117.3(14) . . ?
C29 C28 H28 121.3 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(12) . . ?
C30 C29 H29 119.8 . . ?
N9 C30 C29 120.6(14) . . ?
N9 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
N7 C31 H31 119.5 . . ?
N7 C31 C32 121.1(13) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.6(14) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.3(11) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.9(16) . . ?
C35 C34 H34 119.6 . . ?
N7 C35 C34 120.0(14) . . ?
N7 C35 C36 115.6(9) . . ?
C34 C35 C36 124.4(13) . . ?
O24 C36 O25 124.3(14) . . ?
O24 C36 C35 120.6(11) . . ?
O25 C36 C35 115.1(11) . . ?
N6 C37 H37 119.8 . . ?
C38 C37 N6 120.5(9) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 121.2 . . ?
C37 C38 C39 117.6(9) . . ?
C39 C38 H38 121.2 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.7(9) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.3(9) . . ?
C41 C40 H40 120.8 . . ?
N6 C41 C40 122.0(10) . . ?
N6 C41 C42 114.5(10) . . ?
C40 C41 C42 123.0(12) . . ?
O22 C42 C41 117.9(13) . . ?
O23 C42 O22 117.7(16) . . ?
O23 C42 C41 123.6(14) . . ?
O20 C43 C44 116.9(7) . . ?
O21 C43 O20 127.2(7) . . ?
O21 C43 C44 116.0(7) . . ?
N5 C44 C43 118.4(7) . . ?
C45 C44 N5 123.3(7) . . ?
C45 C44 C43 118.3(7) . . ?
C44 C45 H45 120.8 . . ?
C44 C45 C46 118.3(9) . . ?
C46 C45 H45 120.8 . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.4(10) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.6(8) . . ?
C48 C47 H47 120.7 . . ?
N5 C48 H48 119.4 . . ?
C47 C48 N5 121.3(9) . . ?
C47 C48 H48 119.4 . . ?
N4 C49 C50 122.5(8) . . ?
N4 C49 C54 113.7(6) . . ?
C50 C49 C54 123.8(8) . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.9(9) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 120.3 . . ?
C52 C51 C50 119.3(8) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 120.7 . . ?
C51 C52 C53 118.5(9) . . ?
C53 C52 H52 120.7 . . ?
N4 C53 C52 121.6(8) . . ?
N4 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
O18 C54 O19 125.3(9) . . ?
O18 C54 C49 119.8(8) . . ?
O19 C54 C49 114.9(7) . . ?
N10 C55 H55A 110.8 . . ?
N10 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
C56 C55 N10 104.7(16) . . ?
C56 C55 H55A 110.8 . . ?
C56 C55 H55B 110.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N10 C57 H57A 109.6 . . ?
N10 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C58 C57 N10 110.2(16) . . ?
C58 C57 H57A 109.6 . . ?
C58 C57 H57B 109.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.853(5) . ?
Ti1 O5 1.807(6) . ?
Ti1 O9 1.803(4) . ?
Ti1 O10 2.108(6) . ?
Ti1 O17 2.151(5) . ?
Ti1 N1 2.297(6) . ?
Ti2 O1 1.818(5) . ?
Ti2 O2 1.824(5) . ?
Ti2 O12 2.098(9) . ?
Ti2 O16 2.151(5) . ?
Ti2 O29 1.803(8) . ?
Ti2 N2 2.282(6) . ?
Ti3 O2 1.802(5) . ?
Ti3 O3 1.828(5) . ?
Ti3 O8 1.831(5) 7_666 ?
Ti3 O14 2.061(7) . ?
Ti3 O27 2.160(5) 7_666 ?
Ti3 N3 2.271(7) . ?
Ti4 O3 1.793(5) . ?
Ti4 O7 1.802(5) . ?
Ti4 O9 1.837(4) 7_666 ?
Ti4 O19 2.091(6) . ?
Ti4 O20 2.148(4) . ?
Ti4 N4 2.243(5) . ?
Ti5 O6 1.805(6) . ?
Ti5 O7 1.847(5) . ?
Ti5 O21 2.146(6) . ?
Ti5 O22 2.071(11) . ?
Ti5 O29 1.822(7) . ?
Ti5 N6 2.204(7) . ?
Ti6 O5 1.821(6) . ?
Ti6 O6 1.818(5) . ?
Ti6 O8 1.821(5) . ?
Ti6 O25 2.079(7) . ?
Ti6 O26 2.143(6) . ?
Ti6 N7 2.255(6) . ?
O4 H4A 0.8697 . ?
O4 H4B 0.8693 . ?
O8 Ti3 1.831(5) 7_666 ?
O9 Ti4 1.837(4) 7_666 ?
O10 C6 1.269(9) . ?
O11 C6 1.238(11) . ?
O12 C18 1.267(12) . ?
O13 C18 1.250(17) . ?
O14 C24 1.286(14) . ?
O15 C24 1.226(16) . ?
O16 C7 1.257(10) . ?
O17 C7 1.247(9) . ?
O18 C54 1.240(10) . ?
O19 C54 1.283(10) . ?
O20 C43 1.247(9) . ?
O21 C43 1.239(10) . ?
O22 C42 1.322(17) . ?
O23 C42 1.214(19) . ?
O24 C36 1.262(16) . ?
O25 C36 1.274(12) . ?
O26 C25 1.244(9) . ?
O27 Ti3 2.160(5) 7_666 ?
O27 C25 1.244(10) . ?
O28 H28A 0.8699 . ?
O28 H28B 0.8703 . ?
N1 C1 1.340(12) . ?
N1 C5 1.330(11) . ?
N2 C13 1.318(13) . ?
N2 C17 1.316(15) . ?
N3 C19 1.321(13) . ?
N3 C23 1.317(13) . ?
N4 C49 1.337(9) . ?
N4 C53 1.344(10) . ?
N5 C44 1.373(11) . ?
N5 C48 1.390(11) . ?
N6 C37 1.442(13) . ?
N6 C41 1.320(12) . ?
N7 C31 1.299(13) . ?
N7 C35 1.361(14) . ?
N8 C8 1.350(12) . ?
N8 C12 1.377(17) . ?
N9 C26 1.337(14) . ?
N9 C30 1.370(14) . ?
N10 H10A 0.8800 . ?
N10 C55 1.561(18) . ?
N10 C57 1.541(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(11) . ?
C5 C6 1.493(14) . ?
C7 C8 1.493(9) . ?
C8 C9 1.321(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.338(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.34(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.33(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.377(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.31(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.37(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(14) . ?
C17 C18 1.500(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.406(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.35(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.35(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(15) . ?
C23 C24 1.496(19) . ?
C25 C26 1.508(11) . ?
C26 C27 1.344(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.365(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.37(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.39(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.404(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.38(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.32(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(15) . ?
C35 C36 1.468(18) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.412(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.438(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.352(12) . ?
C41 C42 1.430(15) . ?
C43 C44 1.520(10) . ?
C44 C45 1.347(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.358(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(16) . ?
C47 H47 0.9500 . ?
C47 C48 1.359(15) . ?
C48 H48 0.9500 . ?
C49 C50 1.364(11) . ?
C49 C54 1.500(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(11) . ?
C53 H53 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.438(18) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.413(17) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 O10 C6 O11 177.1(8) . . . . ?
Ti1 O10 C6 C5 -2.0(11) . . . . ?
Ti1 O17 C7 O16 -16.8(18) . . . . ?
Ti1 O17 C7 C8 162.8(6) . . . . ?
Ti1 N1 C1 C2 170.4(7) . . . . ?
Ti1 N1 C5 C4 -172.2(7) . . . . ?
Ti1 N1 C5 C6 3.5(9) . . . . ?
Ti2 O12 C18 O13 -179.8(13) . . . . ?
Ti2 O12 C18 C17 0.7(17) . . . . ?
Ti2 O16 C7 O17 2.7(19) . . . . ?
Ti2 O16 C7 C8 -176.9(7) . . . . ?
Ti2 N2 C13 C14 -176.6(8) . . . . ?
Ti2 N2 C17 C16 177.2(12) . . . . ?
Ti2 N2 C17 C18 -1.3(13) . . . . ?
Ti3 O14 C24 O15 169.2(16) . . . . ?
Ti3 O14 C24 C23 -9(2) . . . . ?
Ti3 O27 C25 O26 -2.8(5) 7_666 . . . ?
Ti3 O27 C25 C26 177.1(4) 7_666 . . . ?
Ti3 N3 C19 C20 175.0(11) . . . . ?
Ti3 N3 C23 C22 -172.8(9) . . . . ?
Ti3 N3 C23 C24 6.2(12) . . . . ?
Ti4 O19 C54 O18 179.2(6) . . . . ?
Ti4 O19 C54 C49 -0.1(9) . . . . ?
Ti4 O20 C43 O21 3.5(18) . . . . ?
Ti4 O20 C43 C44 -175.0(6) . . . . ?
Ti4 N4 C49 C50 174.2(6) . . . . ?
Ti4 N4 C49 C54 -4.3(7) . . . . ?
Ti4 N4 C53 C52 -172.8(6) . . . . ?
Ti5 O21 C43 O20 2(2) . . . . ?
Ti5 O21 C43 C44 -179.2(8) . . . . ?
Ti5 O22 C42 O23 -172.7(14) . . . . ?
Ti5 O22 C42 C41 -3(2) . . . . ?
Ti5 N6 C37 C38 -177.4(13) . . . . ?
Ti5 N6 C41 C40 -175.6(14) . . . . ?
Ti5 N6 C41 C42 -3.3(19) . . . . ?
Ti6 O25 C36 O24 178.3(9) . . . . ?
Ti6 O25 C36 C35 -1.7(13) . . . . ?
Ti6 O26 C25 O27 19.4(4) . . . . ?
Ti6 O26 C25 C26 -160.5(4) . . . . ?
Ti6 N7 C31 C32 172.7(8) . . . . ?
Ti6 N7 C35 C34 -175.4(9) . . . . ?
Ti6 N7 C35 C36 1.6(11) . . . . ?
O1 Ti1 O5 Ti6 -45.1(7) . . . . ?
O1 Ti2 O29 Ti5 52.1(7) . . . . ?
O2 Ti2 O1 Ti1 164.7(6) . . . . ?
O2 Ti2 O29 Ti5 -51.5(7) . . . . ?
O2 Ti3 O3 Ti4 57.2(6) . . . . ?
O3 Ti4 O7 Ti5 -73.5(7) . . . . ?
O5 Ti1 O1 Ti2 -67.6(7) . . . . ?
O5 Ti6 O6 Ti5 49.7(19) . . . . ?
O5 Ti6 O8 Ti3 -74.3(6) . . . 7_666 ?
O6 Ti5 O7 Ti4 179.6(6) . . . . ?
O6 Ti5 O29 Ti2 -61.9(7) . . . . ?
O6 Ti6 O5 Ti1 57.2(6) . . . . ?
O6 Ti6 O8 Ti3 -174.5(6) . . . 7_666 ?
O7 Ti4 O3 Ti3 -43.4(6) . . . . ?
O7 Ti5 O6 Ti6 -157.4(19) . . . . ?
O7 Ti5 O29 Ti2 36.3(7) . . . . ?
O8 Ti3 O3 Ti4 -44.0(6) 7_666 . . . ?
O8 Ti6 O5 Ti1 -45.5(7) . . . . ?
O8 Ti6 O6 Ti5 153.6(19) . . . . ?
O9 Ti1 O1 Ti2 -170.0(6) . . . . ?
O9 Ti1 O5 Ti6 56.9(7) . . . . ?
O9 Ti4 O3 Ti3 59.5(6) 7_666 . . . ?
O9 Ti4 O7 Ti5 -175.1(6) 7_666 . . . ?
O10 Ti1 O1 Ti2 99.0(7) . . . . ?
O10 Ti1 O5 Ti6 168.1(5) . . . . ?
O12 Ti2 O1 Ti1 -104.1(7) . . . . ?
O12 Ti2 O29 Ti5 -160.9(6) . . . . ?
O14 Ti3 O3 Ti4 178.7(8) . . . . ?
O16 Ti2 O1 Ti1 -26.7(7) . . . . ?
O16 Ti2 O29 Ti5 141.3(6) . . . . ?
O16 C7 C8 N8 36.7(13) . . . . ?
O16 C7 C8 C9 -143.6(11) . . . . ?
O17 Ti1 O1 Ti2 19.9(7) . . . . ?
O17 Ti1 O5 Ti6 -131.8(6) . . . . ?
O17 C7 C8 N8 -142.9(10) . . . . ?
O17 C7 C8 C9 36.7(14) . . . . ?
O19 Ti4 O3 Ti3 179.8(5) . . . . ?
O19 Ti4 O7 Ti5 94.2(7) . . . . ?
O20 Ti4 O3 Ti3 -133.1(6) . . . . ?
O20 Ti4 O7 Ti5 14.5(7) . . . . ?
O20 C43 C44 N5 -7.5(15) . . . . ?
O20 C43 C44 C45 174.3(10) . . . . ?
O21 Ti5 O6 Ti6 92(2) . . . . ?
O21 Ti5 O7 Ti4 -11.7(7) . . . . ?
O21 Ti5 O29 Ti2 125.5(7) . . . . ?
O21 C43 C44 N5 173.8(11) . . . . ?
O21 C43 C44 C45 -4.4(16) . . . . ?
O22 Ti5 O6 Ti6 108.8(19) . . . . ?
O22 Ti5 O7 Ti4 -88.8(7) . . . . ?
O22 Ti5 O29 Ti2 179.3(6) . . . . ?
O25 Ti6 O5 Ti1 161.3(6) . . . . ?
O25 Ti6 O6 Ti5 -111.3(19) . . . . ?
O25 Ti6 O8 Ti3 96.9(6) . . . 7_666 ?
O26 Ti6 O5 Ti1 -135.5(6) . . . . ?
O26 Ti6 O6 Ti5 -71(2) . . . . ?
O26 Ti6 O8 Ti3 15.9(6) . . . 7_666 ?
O26 C25 C26 N9 -0.1(2) . . . . ?
O26 C25 C26 C27 179.94(15) . . . . ?
O27 Ti3 O3 Ti4 -132.7(6) 7_666 . . . ?
O27 C25 C26 N9 -179.96(12) . . . . ?
O27 C25 C26 C27 0.0(2) . . . . ?
O29 Ti2 O1 Ti1 63.0(7) . . . . ?
O29 Ti5 O6 Ti6 -50.2(19) . . . . ?
O29 Ti5 O7 Ti4 77.0(7) . . . . ?
N1 Ti1 O1 Ti2 50.0(13) . . . . ?
N1 Ti1 O5 Ti6 153.3(6) . . . . ?
N1 C1 C2 C3 2.7(15) . . . . ?
N1 C5 C6 O10 -1.3(11) . . . . ?
N1 C5 C6 O11 179.6(9) . . . . ?
N2 Ti2 O1 Ti1 -57.4(16) . . . . ?
N2 Ti2 O29 Ti5 -142.2(7) . . . . ?
N2 C13 C14 C15 -2(2) . . . . ?
N2 C17 C18 O12 0.5(18) . . . . ?
N2 C17 C18 O13 -179.0(14) . . . . ?
N3 Ti3 O3 Ti4 149.8(6) . . . . ?
N3 C19 C20 C21 -3(3) . . . . ?
N3 C23 C24 O14 0.8(19) . . . . ?
N3 C23 C24 O15 -177.4(16) . . . . ?
N4 Ti4 O3 Ti3 147.7(5) . . . . ?
N4 Ti4 O7 Ti5 69.2(11) . . . . ?
N4 C49 C50 C51 -1.8(14) . . . . ?
N4 C49 C54 O18 -176.4(7) . . . . ?
N4 C49 C54 O19 3.0(9) . . . . ?
N5 C44 C45 C46 0.3(18) . . . . ?
N6 Ti5 O6 Ti6 34.0(19) . . . . ?
N6 Ti5 O7 Ti4 -51(2) . . . . ?
N6 Ti5 O29 Ti2 -155.3(7) . . . . ?
N6 C37 C38 C39 3(3) . . . . ?
N6 C41 C42 O22 4(2) . . . . ?
N6 C41 C42 O23 173.3(17) . . . . ?
N7 Ti6 O5 Ti1 148.1(6) . . . . ?
N7 Ti6 O6 Ti5 -37.8(19) . . . . ?
N7 Ti6 O8 Ti3 49.8(12) . . . 7_666 ?
N7 C31 C32 C33 1.8(18) . . . . ?
N7 C35 C36 O24 179.9(10) . . . . ?
N7 C35 C36 O25 -0.1(14) . . . . ?
N8 C8 C9 C10 4(2) . . . . ?
N9 C26 C27 C28 -0.1(3) . . . . ?
C1 N1 C5 C4 0.0(12) . . . . ?
C1 N1 C5 C6 175.7(7) . . . . ?
C1 C2 C3 C4 -3.4(17) . . . . ?
C2 C3 C4 C5 2.5(16) . . . . ?
C3 C4 C5 N1 -0.8(14) . . . . ?
C3 C4 C5 C6 -176.2(9) . . . . ?
C4 C5 C6 O10 174.5(9) . . . . ?
C4 C5 C6 O11 -4.7(14) . . . . ?
C5 N1 C1 C2 -0.9(12) . . . . ?
C7 C8 C9 C10 -176.1(13) . . . . ?
C8 N8 C12 C11 0(2) . . . . ?
C8 C9 C10 C11 -2(3) . . . . ?
C9 C10 C11 C12 0(3) . . . . ?
C10 C11 C12 N8 1(3) . . . . ?
C12 N8 C8 C7 177.2(11) . . . . ?
C12 N8 C8 C9 -2.5(18) . . . . ?
C13 N2 C17 C16 0.2(17) . . . . ?
C13 N2 C17 C18 -178.3(10) . . . . ?
C13 C14 C15 C16 3(3) . . . . ?
C14 C15 C16 C17 -3(3) . . . . ?
C15 C16 C17 N2 1(2) . . . . ?
C15 C16 C17 C18 179.4(16) . . . . ?
C16 C17 C18 O12 -177.9(14) . . . . ?
C16 C17 C18 O13 3(2) . . . . ?
C17 N2 C13 C14 0.0(14) . . . . ?
C19 N3 C23 C22 1.6(15) . . . . ?
C19 N3 C23 C24 -179.4(11) . . . . ?
C19 C20 C21 C22 3(3) . . . . ?
C20 C21 C22 C23 0(3) . . . . ?
C21 C22 C23 N3 -2(2) . . . . ?
C21 C22 C23 C24 178.8(16) . . . . ?
C22 C23 C24 O14 179.8(13) . . . . ?
C22 C23 C24 O15 2(3) . . . . ?
C23 N3 C19 C20 1.2(16) . . . . ?
C25 C26 C27 C28 179.95(16) . . . . ?
C26 N9 C30 C29 0.0(2) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 N9 0.0(2) . . . . ?
C30 N9 C26 C25 -179.99(14) . . . . ?
C30 N9 C26 C27 0.0(2) . . . . ?
C31 N7 C35 C34 -1.0(14) . . . . ?
C31 N7 C35 C36 175.9(9) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 N7 1.8(19) . . . . ?
C33 C34 C35 C36 -174.9(13) . . . . ?
C34 C35 C36 O24 -3.3(18) . . . . ?
C34 C35 C36 O25 176.7(11) . . . . ?
C35 N7 C31 C32 -0.7(14) . . . . ?
C37 N6 C41 C40 9(2) . . . . ?
C37 N6 C41 C42 -178.5(15) . . . . ?
C37 C38 C39 C40 -10(3) . . . . ?
C38 C39 C40 C41 16(3) . . . . ?
C39 C40 C41 N6 -16(3) . . . . ?
C39 C40 C41 C42 172.6(18) . . . . ?
C40 C41 C42 O22 176.3(16) . . . . ?
C40 C41 C42 O23 -14(3) . . . . ?
C41 N6 C37 C38 -3(2) . . . . ?
C43 C44 C45 C46 178.4(11) . . . . ?
C44 N5 C48 C47 0.7(16) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C45 C46 C47 C48 2(2) . . . . ?
C46 C47 C48 N5 -1.9(17) . . . . ?
C48 N5 C44 C43 -178.1(9) . . . . ?
C48 N5 C44 C45 0.1(16) . . . . ?
C49 N4 C53 C52 1.5(10) . . . . ?
C49 C50 C51 C52 3.2(16) . . . . ?
C50 C49 C54 O18 5.2(12) . . . . ?
C50 C49 C54 O19 -175.5(8) . . . . ?
C50 C51 C52 C53 -2.4(15) . . . . ?
C51 C52 C53 N4 0.0(13) . . . . ?
C53 N4 C49 C50 -0.6(11) . . . . ?
C53 N4 C49 C54 -179.1(6) . . . . ?
C54 C49 C50 C51 176.6(8) . . . . ?
C55 N10 C57 C58 52(4) . . . . ?
C57 N10 C55 C56 -157(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.164 0.250 498.8 121.5 '6 CH3CN'
2 0.000 0.164 0.750 498.8 120.8 '6 CH3CN'
3 0.500 0.336 0.250 498.8 121.5 '6 CH3CN'
4 0.500 0.664 0.750 498.8 120.8 '6 CH3CN'
