#------------------------------------------------------------------------------
#$Date: 2025-12-02 23:57:26 +0100 (Tue 02 de Dec de 2025) $
#$Revision: 303998 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/52/7135277.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_7135277
loop_
_publ_author_name
'Liu, Chenrui'
'Peng, Lingya'
'Chen, Yumeng'
'An, Jingyi'
'Li, Zhaoxin'
'Huang, Wenshuang'
'Cui, Ganglong'
'Hu, Shaowei'
_publ_section_title
;
 Catalytic Dinitrogen Silylation by Tris(pyrazolyl)borate-Supported
 Titanium Complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC04879F
_journal_year                    2025
_chemical_formula_moiety         'C54 H78 B2 N14 O4 Ti2'
_chemical_formula_sum            'C54 H78 B2 N14 O4 Ti2'
_chemical_formula_weight         1104.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-02-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-06 deposited with the CCDC.	2025-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                102.8615(15)
_cell_angle_beta                 110.4311(18)
_cell_angle_gamma                101.9723(18)
_cell_formula_units_Z            2
_cell_length_a                   14.5243(3)
_cell_length_b                   15.2715(3)
_cell_length_c                   20.3140(3)
_cell_measurement_reflns_used    28568
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2400
_cell_measurement_theta_min      3.2820
_cell_volume                     3910.78(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  21.00   0.50    0.05    --  -46.91  69.00-127.00  160
  2  ω   -111.00 -63.00   0.50    0.05    --  -46.91 -69.00 100.00   96
  3  ω    -15.00  53.00   0.50    0.05    --   46.91 -69.00 100.00  136
  4  ω     41.00 119.00   0.50    0.05    --   46.91  69.00-127.00  156
  5  ω   -164.00 -83.00   0.50    2.00    -- -102.00 -69.00 100.00  162
  6  ω    -80.00 -31.00   0.50    2.00    -- -102.00  69.00-127.00   98
  7  ω     88.00 138.00   0.50    2.00    --  104.75  69.00-127.00  100
  8  ω     32.00  87.00   0.50    2.00    --  104.75 -69.00 100.00  110
  9  ω   -109.00 -81.00   0.50    0.05    --  -46.91-125.00-150.00   56
 10  ω   -114.00 -82.00   0.50    0.05    --  -46.91-125.00   0.00   64
 11  ω     -6.00  28.00   0.50    0.05    --  -46.91  19.00  30.00   68
 12  ω    -94.00 -16.00   0.50    0.05    --  -46.91 125.00-150.00  156
 13  ω    -26.00  22.00   0.50    0.05    --   46.91 -37.00 120.00   96
 14  ω   -135.00 -89.00   0.50    2.00    -- -102.00-125.00 150.00   92
 15  ω   -116.00 -90.00   0.50    2.00    -- -102.00 125.00 -60.00   52
 16  ω   -172.00-143.00   0.50    2.00    -- -102.00-125.00 150.00   58
 17  ω    -60.00 -34.00   0.50    2.00    -- -102.00  61.00  90.00   52
 18  ω    -68.00 -30.00   0.50    2.00    -- -102.00  61.00 150.00   76
 19  ω   -162.00 -78.00   0.50    2.00    -- -102.00-125.00-120.00  168
 20  ω    -82.00 -43.00   0.50    2.00    -- -102.00 125.00 -60.00   78
 21  ω   -175.00-130.00   0.50    2.00    -- -102.00-125.00-150.00   90
 22  ω   -115.00 -71.00   0.50    2.00    -- -102.00-125.00-150.00   88
 23  ω    -66.00 -34.00   0.50    2.00    -- -102.00  61.00 -90.00   64
 24  ω     97.00 135.00   0.50    2.00    --  104.75  45.00  90.00   76
 25  ω    151.00 177.00   0.50    2.00    --  104.75  45.00-180.00   52
 26  ω     49.00  75.00   0.50    2.00    --  104.75-125.00-120.00   52
 27  ω     92.00 138.00   0.50    2.00    --  104.75  45.00-180.00   92
 28  ω     62.00 117.00   0.50    2.00    --  104.75-125.00 120.00  110
 29  ω     36.00  92.00   0.50    2.00    --  104.75-125.00  90.00  112
 30  ω    127.00 161.00   0.50    2.00    --  104.75  15.00 -30.00   68
 31  ω     79.00 177.00   0.50    2.00    --  104.75 125.00  60.00  196
 32  ω     82.00 167.00   0.50    2.00    --  104.75 125.00 150.00  170
 33  ω     70.00 102.00   0.50    2.00    --  104.75 -94.00 150.00   64
 34  ω     32.00 104.00   0.50    2.00    --  104.75 -94.00-180.00  144
 35  ω     55.00 114.00   0.50    2.00    --  104.75-125.00  60.00  118
 36  ω     65.00 106.00   0.50    2.00    --  104.75 -94.00  90.00   82
 37  ω     84.00 109.00   0.50    2.00    --  104.75 -94.00 -30.00   50
 38  ω    152.00 177.00   0.50    2.00    --  104.75  45.00  90.00   50
 39  ω     37.00  62.00   0.50    2.00    --  104.75 -61.00-150.00   50
 40  ω     86.00 117.00   0.50    2.00    --  104.75-125.00-120.00   62
 41  ω     36.00  73.00   0.50    2.00    --  104.75 -61.00-120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1006100000
_diffrn_orient_matrix_UB_12      -0.0101413000
_diffrn_orient_matrix_UB_13      -0.0650802000
_diffrn_orient_matrix_UB_21      0.0339559000
_diffrn_orient_matrix_UB_22      0.1078115000
_diffrn_orient_matrix_UB_23      0.0159162000
_diffrn_orient_matrix_UB_31      0.0540273000
_diffrn_orient_matrix_UB_32      -0.0116808000
_diffrn_orient_matrix_UB_33      -0.0530783000
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50770
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.503
_diffrn_reflns_theta_min         3.278
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.938
_exptl_crystal_description       cube
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         15687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0522
_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)+(0.0693P)²+2.3664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14256
_reflns_number_total             15687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc04879f2.cif
_cod_data_source_block           exp_8762_auto_sq
_cod_original_cell_volume        3910.76(14)
_cod_database_code               7135277
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N B Ti'
_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   0.922
_shelx_estimated_absorpt_t_min   0.904
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C51(H27A,H27B), C54(H24A,H24B), C27(H54A,H54B), C24(H51A,H51B), C52(H26A,H52),
  C53(H25A,H25B), C26(H53A,H53B), C25(H52A,H52B)
2.c Aromatic/amide H refined with riding coordinates:
 C40(H8), C13(H35), C35(H13), C18(H47), C30(H3), C8(H30), C47(H18), C20(H45),
 C19(H46), C45(H20), C3(H40), C46(H19)
2.d Idealised Me refined as rotating group:
 C42(H10A,H10B,H10C), C15(H37A,H37B,H37C), C32(H5A,H5B,H5C), C49(H23A,H23B,
 H23C), C11(H33A,H33B,H33C), C37(H15A,H15B,H15C), C5(H42A,H42B,H42C), C10(H32A,
 H32B,H32C), C22(H50A,H50B,H50C), C28(H1A,H1B,H1C), C23(H49A,H49B,H49C),
 C50(H22A,H22B,H22C), C33(H11A,H11B,H11C), C38(H6A,H6B,H6C), C6(H28A,H28B,H28C),
  C1(H38A,H38B,H38C)
;
_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 1.865
_oxdiff_exptl_absorpt_empirical_full_min 0.297
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ti2 Ti 0.62223(2) 0.34699(2) 0.33117(2) 0.01842(8) Uani 1 1 d . . . . .
Ti1 Ti 0.69748(3) 0.65714(2) 0.30553(2) 0.02245(9) Uani 1 1 d . . . . .
O4 O 0.68282(10) 0.38290(9) 0.45085(7) 0.0240(3) Uani 1 1 d . . . . .
O3 O 0.73476(10) 0.30602(10) 0.32028(8) 0.0276(3) Uani 1 1 d . . . . .
O2 O 0.85691(11) 0.72431(10) 0.38457(8) 0.0309(3) Uani 1 1 d . . . . .
O1 O 0.63521(12) 0.71546(10) 0.36576(8) 0.0316(3) Uani 1 1 d . . . . .
N14 N 0.51788(11) 0.29266(11) 0.21427(8) 0.0212(3) Uani 1 1 d . . . . .
N2 N 0.66400(11) 0.46653(11) 0.33053(8) 0.0210(3) Uani 1 1 d . . . . .
N6 N 0.77122(13) 0.62016(11) 0.22710(9) 0.0259(3) Uani 1 1 d . . . . .
N5 N 0.74909(13) 0.65007(11) 0.16606(9) 0.0263(3) Uani 1 1 d . . . . .
N12 N 0.47597(12) 0.35913(11) 0.34096(8) 0.0213(3) Uani 1 1 d . . . . .
N7 N 0.56147(13) 0.62401(11) 0.13932(9) 0.0256(3) Uani 1 1 d . . . . .
N10 N 0.55619(12) 0.19615(11) 0.32863(9) 0.0239(3) Uani 1 1 d . . . . .
N8 N 0.56090(13) 0.60120(11) 0.20108(8) 0.0239(3) Uani 1 1 d . . . . .
N13 N 0.42039(12) 0.23050(11) 0.18901(9) 0.0230(3) Uani 1 1 d . . . . .
N9 N 0.45393(12) 0.14754(11) 0.28559(9) 0.0249(3) Uani 1 1 d . . . . .
N3 N 0.68684(14) 0.78799(12) 0.20125(9) 0.0285(3) Uani 1 1 d . . . . .
N4 N 0.71720(14) 0.79484(11) 0.27480(9) 0.0283(3) Uani 1 1 d . . . . .
N1 N 0.68244(12) 0.54620(11) 0.32403(8) 0.0217(3) Uani 1 1 d . . . . .
N11 N 0.38586(12) 0.28550(12) 0.30046(9) 0.0238(3) Uani 1 1 d . . . . .
C41 C 0.52727(15) 0.31253(14) 0.15567(10) 0.0249(4) Uani 1 1 d . . . . .
C36 C 0.45226(15) 0.43064(14) 0.37581(10) 0.0244(4) Uani 1 1 d . . . . .
C43 C 0.80099(14) 0.27016(13) 0.30313(10) 0.0225(3) Uani 1 1 d . . . . .
C48 C 0.76746(15) 0.18968(14) 0.23984(11) 0.0266(4) Uani 1 1 d . . . . .
C31 C 0.59803(16) 0.13547(14) 0.35772(11) 0.0262(4) Uani 1 1 d . . . . .
C17 C 0.50595(16) 0.79074(14) 0.36104(12) 0.0292(4) Uani 1 1 d . . . . .
C44 C 0.90752(15) 0.31099(15) 0.34914(11) 0.0279(4) Uani 1 1 d . . . . .
C42 C 0.62656(16) 0.37517(15) 0.16261(11) 0.0296(4) Uani 1 1 d . . . . .
H10A H 0.642466 0.346912 0.121270 0.044 Uiso 1 1 calc R U . . .
H10B H 0.682527 0.382240 0.209632 0.044 Uiso 1 1 calc R U . . .
H10C H 0.619693 0.437379 0.161477 0.044 Uiso 1 1 calc R U . . .
C39 C 0.36927(15) 0.21350(15) 0.11530(11) 0.0273(4) Uani 1 1 d . . . . .
C40 C 0.43575(16) 0.26414(15) 0.09251(11) 0.0300(4) Uani 1 1 d . . . . .
H8 H 0.421834 0.265674 0.043552 0.036 Uiso 1 1 calc R U . . .
C14 C 0.46515(15) 0.54506(14) 0.18152(11) 0.0261(4) Uani 1 1 d . . . . .
C29 C 0.43155(16) 0.05810(14) 0.28801(11) 0.0283(4) Uani 1 1 d . . . . .
C16 C 0.58783(16) 0.76022(13) 0.40016(11) 0.0274(4) Uani 1 1 d . . . . .
C13 C 0.40378(16) 0.53270(15) 0.10784(11) 0.0293(4) Uani 1 1 d . . . . .
H35 H 0.332778 0.496817 0.080462 0.035 Uiso 1 1 calc R U . . .
C9 C 0.84408(15) 0.57842(14) 0.22830(12) 0.0290(4) Uani 1 1 d . . . . .
C15 C 0.43449(16) 0.50575(15) 0.23449(12) 0.0304(4) Uani 1 1 d . . . . .
H37A H 0.473464 0.462661 0.248553 0.046 Uiso 1 1 calc R U . . .
H37B H 0.360284 0.471216 0.210794 0.046 Uiso 1 1 calc R U . . .
H37C H 0.449591 0.557567 0.278911 0.046 Uiso 1 1 calc R U . . .
C12 C 0.46667(16) 0.58287(14) 0.08277(11) 0.0283(4) Uani 1 1 d . . . . .
C34 C 0.30663(15) 0.31087(16) 0.31032(11) 0.0306(4) Uani 1 1 d . . . . .
C4 C 0.73507(18) 0.88563(15) 0.31120(12) 0.0326(4) Uani 1 1 d . . . . .
C32 C 0.70961(17) 0.16234(15) 0.40818(12) 0.0313(4) Uani 1 1 d . . . . .
H5A H 0.716425 0.139476 0.450532 0.047 Uiso 1 1 calc R U . . .
H5B H 0.739774 0.231307 0.426022 0.047 Uiso 1 1 calc R U . . .
H5C H 0.745978 0.133891 0.381165 0.047 Uiso 1 1 calc R U . . .
C21 C 0.62022(17) 0.77992(14) 0.47773(11) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.6844(2) 0.87230(15) 0.19210(12) 0.0369(5) Uani 1 1 d . . . . .
C35 C 0.34587(15) 0.40232(16) 0.35795(11) 0.0297(4) Uani 1 1 d . . . . .
H13 H 0.308446 0.438892 0.375232 0.036 Uiso 1 1 calc R U . . .
C51 C 0.76724(15) 0.46581(14) 0.50206(11) 0.0281(4) Uani 1 1 d . . . . .
H27A H 0.742111 0.520294 0.513700 0.034 Uiso 1 1 calc R U . . .
H27B H 0.818517 0.482533 0.481494 0.034 Uiso 1 1 calc R U . . .
C49 C 0.94150(16) 0.39577(15) 0.41645(11) 0.0310(4) Uani 1 1 d . . . . .
H23A H 0.918237 0.446682 0.401035 0.047 Uiso 1 1 calc R U . . .
H23B H 1.017099 0.417294 0.442336 0.047 Uiso 1 1 calc R U . . .
H23C H 0.911291 0.378525 0.449819 0.047 Uiso 1 1 calc R U . . .
C11 C 0.44229(18) 0.59380(16) 0.00758(11) 0.0335(4) Uani 1 1 d . . . . .
H33A H 0.443495 0.659024 0.010696 0.050 Uiso 1 1 calc R U . . .
H33B H 0.373479 0.550465 -0.027195 0.050 Uiso 1 1 calc R U . . .
H33C H 0.493942 0.579061 -0.009908 0.050 Uiso 1 1 calc R U . . .
C18 C 0.46041(18) 0.84034(16) 0.40025(13) 0.0348(4) Uani 1 1 d . . . . .
H47 H 0.405440 0.860928 0.373964 0.042 Uiso 1 1 calc R U . . .
C7 C 0.80903(16) 0.62833(14) 0.13074(11) 0.0302(4) Uani 1 1 d . . . . .
C30 C 0.52233(17) 0.04810(14) 0.33375(11) 0.0294(4) Uani 1 1 d . . . . .
H3 H 0.531336 -0.006816 0.346278 0.035 Uiso 1 1 calc R U . . .
C54 C 0.63376(17) 0.34482(15) 0.49404(11) 0.0303(4) Uani 1 1 d . . . . .
H24A H 0.598912 0.275875 0.470205 0.036 Uiso 1 1 calc R U . . .
H24B H 0.582046 0.375831 0.499217 0.036 Uiso 1 1 calc R U . . .
C37 C 0.52982(15) 0.52451(14) 0.42373(11) 0.0269(4) Uani 1 1 d . . . . .
H15A H 0.495968 0.573680 0.421572 0.040 Uiso 1 1 calc R U . . .
H15B H 0.584480 0.537231 0.406151 0.040 Uiso 1 1 calc R U . . .
H15C H 0.560097 0.524427 0.475039 0.040 Uiso 1 1 calc R U . . .
C27 C 0.90269(17) 0.70203(17) 0.45207(12) 0.0353(5) Uani 1 1 d . . . . .
H54A H 0.922458 0.643867 0.441771 0.042 Uiso 1 1 calc R U . . .
H54B H 0.854290 0.693461 0.476123 0.042 Uiso 1 1 calc R U . . .
C8 C 0.87017(17) 0.58277(15) 0.16887(12) 0.0334(4) Uani 1 1 d . . . . .
H30 H 0.920023 0.559055 0.157174 0.040 Uiso 1 1 calc R U . . .
C47 C 0.84089(17) 0.15259(16) 0.22535(13) 0.0350(5) Uani 1 1 d . . . . .
H18 H 0.818768 0.099453 0.182455 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7700(2) 0.92269(15) 0.39328(12) 0.0365(5) Uani 1 1 d . . . . .
H42A H 0.714008 0.938967 0.404418 0.055 Uiso 1 1 calc R U . . .
H42B H 0.830538 0.979211 0.414202 0.055 Uiso 1 1 calc R U . . .
H42C H 0.788222 0.874222 0.415112 0.055 Uiso 1 1 calc R U . . .
C24 C 0.93867(17) 0.78780(16) 0.37556(13) 0.0358(5) Uani 1 1 d . . . . .
H51A H 0.918252 0.842724 0.364696 0.043 Uiso 1 1 calc R U . . .
H51B H 0.953140 0.754293 0.334460 0.043 Uiso 1 1 calc R U . . .
C20 C 0.57198(18) 0.82919(16) 0.51371(12) 0.0365(5) Uani 1 1 d . . . . .
H45 H 0.594019 0.841807 0.565690 0.044 Uiso 1 1 calc R U . . .
C19 C 0.49286(19) 0.86046(17) 0.47623(14) 0.0388(5) Uani 1 1 d . . . . .
H46 H 0.461427 0.894961 0.501937 0.047 Uiso 1 1 calc R U . . .
C52 C 0.81392(18) 0.43792(19) 0.57052(12) 0.0382(5) Uani 1 1 d . . . . .
H26A H 0.844609 0.493473 0.616057 0.046 Uiso 1 1 calc R U . . .
H52 H 0.867983 0.408924 0.567701 0.046 Uiso 1 1 calc R U . . .
C10 C 0.88700(17) 0.53488(16) 0.28682(13) 0.0345(4) Uani 1 1 d . . . . .
H32A H 0.900626 0.477769 0.264742 0.052 Uiso 1 1 calc R U . . .
H32B H 0.836844 0.518240 0.307643 0.052 Uiso 1 1 calc R U . . .
H32C H 0.951585 0.580189 0.326313 0.052 Uiso 1 1 calc R U . . .
C53 C 0.7218(2) 0.36599(18) 0.56959(12) 0.0392(5) Uani 1 1 d . . . . .
H25A H 0.738629 0.307745 0.575295 0.047 Uiso 1 1 calc R U . . .
H25B H 0.702904 0.392981 0.610195 0.047 Uiso 1 1 calc R U . . .
C22 C 0.46957(19) 0.77180(17) 0.27879(13) 0.0370(5) Uani 1 1 d . . . . .
H50A H 0.526937 0.801580 0.268134 0.056 Uiso 1 1 calc R U . . .
H50B H 0.412930 0.798038 0.261189 0.056 Uiso 1 1 calc R U . . .
H50C H 0.445139 0.703443 0.253433 0.056 Uiso 1 1 calc R U . . .
C28 C 0.32503(18) -0.01083(16) 0.24858(14) 0.0388(5) Uani 1 1 d . . . . .
H1A H 0.279814 0.011667 0.269805 0.058 Uiso 1 1 calc R U . . .
H1B H 0.327061 -0.072548 0.254278 0.058 Uiso 1 1 calc R U . . .
H1C H 0.298255 -0.016860 0.195774 0.058 Uiso 1 1 calc R U . . .
C23 C 0.7091(2) 0.74924(18) 0.52007(12) 0.0411(5) Uani 1 1 d . . . . .
H49A H 0.773574 0.787706 0.521943 0.062 Uiso 1 1 calc R U . . .
H49B H 0.696980 0.682500 0.495084 0.062 Uiso 1 1 calc R U . . .
H49C H 0.714417 0.757618 0.570660 0.062 Uiso 1 1 calc R U . . .
C50 C 0.65458(16) 0.14420(16) 0.19077(12) 0.0348(5) Uani 1 1 d . . . . .
H22A H 0.618001 0.124460 0.220039 0.052 Uiso 1 1 calc R U . . .
H22B H 0.645090 0.088822 0.150845 0.052 Uiso 1 1 calc R U . . .
H22C H 0.626775 0.189565 0.169328 0.052 Uiso 1 1 calc R U . . .
C45 C 0.97801(17) 0.27050(19) 0.33281(14) 0.0411(5) Uani 1 1 d . . . . .
H20 H 1.049702 0.297968 0.364143 0.049 Uiso 1 1 calc R U . . .
C33 C 0.19794(17) 0.2457(2) 0.27368(14) 0.0426(5) Uani 1 1 d . . . . .
H11A H 0.152654 0.278388 0.287288 0.064 Uiso 1 1 calc R U . . .
H11B H 0.194820 0.189817 0.290025 0.064 Uiso 1 1 calc R U . . .
H11C H 0.175092 0.226075 0.219711 0.064 Uiso 1 1 calc R U . . .
C3 C 0.7149(2) 0.93651(15) 0.26099(12) 0.0380(5) Uani 1 1 d . . . . .
H40 H 0.721056 1.001821 0.272249 0.046 Uiso 1 1 calc R U . . .
C38 C 0.25991(17) 0.15075(19) 0.07123(12) 0.0406(5) Uani 1 1 d . . . . .
H6A H 0.214434 0.177446 0.089723 0.061 Uiso 1 1 calc R U . . .
H6B H 0.254295 0.087710 0.076226 0.061 Uiso 1 1 calc R U . . .
H6C H 0.239351 0.145973 0.018876 0.061 Uiso 1 1 calc R U . . .
C6 C 0.8059(2) 0.65472(19) 0.06338(13) 0.0422(5) Uani 1 1 d . . . . .
H28A H 0.835960 0.723359 0.077526 0.063 Uiso 1 1 calc R U . . .
H28B H 0.733976 0.635038 0.026897 0.063 Uiso 1 1 calc R U . . .
H28C H 0.845620 0.623034 0.041684 0.063 Uiso 1 1 calc R U . . .
C46 C 0.94528(18) 0.19105(19) 0.27177(15) 0.0438(6) Uani 1 1 d . . . . .
H19 H 0.993776 0.163242 0.261832 0.053 Uiso 1 1 calc R U . . .
C1 C 0.6553(3) 0.88545(17) 0.11743(13) 0.0481(6) Uani 1 1 d . . . . .
H38A H 0.707174 0.875219 0.098672 0.072 Uiso 1 1 calc R U . . .
H38B H 0.652078 0.949844 0.121735 0.072 Uiso 1 1 calc R U . . .
H38C H 0.587523 0.839896 0.083016 0.072 Uiso 1 1 calc R U . . .
B1 B 0.65935(19) 0.69150(15) 0.14286(12) 0.0277(4) Uani 1 1 d . . . . .
H1 H 0.646318 0.699574 0.093214 0.033 Uiso 1 1 calc R U . . .
B2 B 0.38209(16) 0.19734(15) 0.24404(12) 0.0234(4) Uani 1 1 d . . . . .
H2 H 0.309657 0.153260 0.216846 0.028 Uiso 1 1 calc R U . . .
C26 C 0.9962(2) 0.7866(2) 0.49967(16) 0.0626(9) Uani 1 1 d . . . . .
H53A H 0.978154 0.836453 0.528389 0.075 Uiso 1 1 calc R U . . .
H53B H 1.050573 0.769100 0.534616 0.075 Uiso 1 1 calc R U . . .
C25 C 1.0311(3) 0.8191(3) 0.44730(18) 0.0831(14) Uani 1 1 d . . . . .
H52A H 1.084500 0.791157 0.441109 0.100 Uiso 1 1 calc R U . . .
H52B H 1.061024 0.888789 0.465532 0.100 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'
B B 0.0090 0.0039 '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
O4 Ti2 N14 162.33(5) . . ?
O4 Ti2 N12 83.62(5) . . ?
O4 Ti2 N10 85.60(5) . . ?
O3 Ti2 O4 96.42(6) . . ?
O3 Ti2 N14 96.60(6) . . ?
O3 Ti2 N12 166.60(6) . . ?
O3 Ti2 N10 85.11(6) . . ?
N14 Ti2 N12 80.96(6) . . ?
N14 Ti2 N10 83.65(6) . . ?
N2 Ti2 O4 95.82(6) . . ?
N2 Ti2 O3 99.01(6) . . ?
N2 Ti2 N14 93.90(6) . . ?
N2 Ti2 N12 94.31(6) . . ?
N2 Ti2 N10 175.45(6) . . ?
N12 Ti2 N10 81.53(6) . . ?
O2 Ti1 N6 82.44(6) . . ?
O2 Ti1 N8 160.46(6) . . ?
O2 Ti1 N4 84.48(6) . . ?
O1 Ti1 O2 97.31(6) . . ?
O1 Ti1 N6 166.34(6) . . ?
O1 Ti1 N8 97.20(6) . . ?
O1 Ti1 N4 84.56(6) . . ?
N6 Ti1 N4 81.81(6) . . ?
N8 Ti1 N6 80.37(6) . . ?
N8 Ti1 N4 83.94(6) . . ?
N1 Ti1 O2 96.51(6) . . ?
N1 Ti1 O1 98.77(7) . . ?
N1 Ti1 N6 94.83(6) . . ?
N1 Ti1 N8 94.14(6) . . ?
N1 Ti1 N4 176.36(6) . . ?
C51 O4 Ti2 124.37(11) . . ?
C51 O4 C54 106.46(14) . . ?
C54 O4 Ti2 127.53(12) . . ?
C43 O3 Ti2 171.54(13) . . ?
C27 O2 Ti1 123.73(12) . . ?
C27 O2 C24 108.62(15) . . ?
C24 O2 Ti1 127.15(12) . . ?
C16 O1 Ti1 172.56(13) . . ?
N13 N14 Ti2 121.72(11) . . ?
C41 N14 Ti2 131.22(13) . . ?
C41 N14 N13 106.95(14) . . ?
N1 N2 Ti2 173.20(14) . . ?
N5 N6 Ti1 119.64(12) . . ?
C9 N6 Ti1 133.62(13) . . ?
C9 N6 N5 106.48(16) . . ?
N6 N5 B1 120.24(15) . . ?
C7 N5 N6 109.86(17) . . ?
C7 N5 B1 129.59(17) . . ?
N11 N12 Ti2 119.79(11) . . ?
C36 N12 Ti2 132.78(13) . . ?
C36 N12 N11 107.16(15) . . ?
N8 N7 B1 120.61(15) . . ?
C12 N7 N8 109.65(16) . . ?
C12 N7 B1 129.67(16) . . ?
N9 N10 Ti2 119.65(11) . . ?
C31 N10 Ti2 133.89(13) . . ?
C31 N10 N9 106.27(15) . . ?
N7 N8 Ti1 121.35(12) . . ?
C14 N8 Ti1 132.06(12) . . ?
C14 N8 N7 106.57(15) . . ?
N14 N13 B2 120.21(15) . . ?
C39 N13 N14 109.63(15) . . ?
C39 N13 B2 129.97(16) . . ?
N10 N9 B2 119.85(15) . . ?
C29 N9 N10 110.62(16) . . ?
C29 N9 B2 129.52(17) . . ?
N4 N3 B1 119.67(15) . . ?
C2 N3 N4 110.64(16) . . ?
C2 N3 B1 129.68(17) . . ?
N3 N4 Ti1 118.62(12) . . ?
C4 N4 Ti1 134.19(13) . . ?
C4 N4 N3 105.89(15) . . ?
N2 N1 Ti1 174.03(14) . . ?
N12 N11 B2 120.71(14) . . ?
C34 N11 N12 109.70(16) . . ?
C34 N11 B2 128.80(17) . . ?
N14 C41 C42 121.27(17) . . ?
N14 C41 C40 109.67(17) . . ?
C40 C41 C42 129.02(17) . . ?
N12 C36 C35 109.16(17) . . ?
N12 C36 C37 123.15(16) . . ?
C35 C36 C37 127.68(18) . . ?
O3 C43 C48 121.23(17) . . ?
O3 C43 C44 119.52(17) . . ?
C44 C43 C48 119.24(17) . . ?
C43 C48 C50 120.21(17) . . ?
C47 C48 C43 118.93(19) . . ?
C47 C48 C50 120.84(19) . . ?
N10 C31 C32 122.51(17) . . ?
N10 C31 C30 110.01(17) . . ?
C30 C31 C32 127.48(18) . . ?
C16 C17 C22 120.65(18) . . ?
C18 C17 C16 118.95(19) . . ?
C18 C17 C22 120.39(19) . . ?
C43 C44 C49 118.45(17) . . ?
C45 C44 C43 119.7(2) . . ?
C45 C44 C49 121.83(19) . . ?
C41 C42 H10A 109.5 . . ?
C41 C42 H10B 109.5 . . ?
C41 C42 H10C 109.5 . . ?
H10A C42 H10B 109.5 . . ?
H10A C42 H10C 109.5 . . ?
H10B C42 H10C 109.5 . . ?
N13 C39 C40 107.51(17) . . ?
N13 C39 C38 122.99(17) . . ?
C40 C39 C38 129.49(18) . . ?
C41 C40 H8 126.9 . . ?
C39 C40 C41 106.23(17) . . ?
C39 C40 H8 126.9 . . ?
N8 C14 C13 109.74(17) . . ?
N8 C14 C15 122.24(17) . . ?
C13 C14 C15 128.01(19) . . ?
N9 C29 C30 107.26(17) . . ?
N9 C29 C28 122.86(19) . . ?
C30 C29 C28 129.85(18) . . ?
O1 C16 C17 121.07(18) . . ?
O1 C16 C21 119.99(19) . . ?
C17 C16 C21 118.92(19) . . ?
C14 C13 H35 126.9 . . ?
C12 C13 C14 106.17(18) . . ?
C12 C13 H35 126.9 . . ?
N6 C9 C8 109.86(18) . . ?
N6 C9 C10 122.12(18) . . ?
C8 C9 C10 128.01(19) . . ?
C14 C15 H37A 109.5 . . ?
C14 C15 H37B 109.5 . . ?
C14 C15 H37C 109.5 . . ?
H37A C15 H37B 109.5 . . ?
H37A C15 H37C 109.5 . . ?
H37B C15 H37C 109.5 . . ?
N7 C12 C13 107.87(17) . . ?
N7 C12 C11 122.63(18) . . ?
C13 C12 C11 129.50(19) . . ?
N11 C34 C35 107.84(17) . . ?
N11 C34 C33 122.7(2) . . ?
C35 C34 C33 129.47(19) . . ?
N4 C4 C5 122.77(18) . . ?
N4 C4 C3 110.04(18) . . ?
C3 C4 C5 127.18(19) . . ?
C31 C32 H5A 109.5 . . ?
C31 C32 H5B 109.5 . . ?
C31 C32 H5C 109.5 . . ?
H5A C32 H5B 109.5 . . ?
H5A C32 H5C 109.5 . . ?
H5B C32 H5C 109.5 . . ?
C16 C21 C23 119.15(19) . . ?
C20 C21 C16 119.6(2) . . ?
C20 C21 C23 121.20(19) . . ?
N3 C2 C3 107.62(18) . . ?
N3 C2 C1 121.9(2) . . ?
C3 C2 C1 130.4(2) . . ?
C36 C35 H13 126.9 . . ?
C34 C35 C36 106.14(17) . . ?
C34 C35 H13 126.9 . . ?
O4 C51 H27A 110.9 . . ?
O4 C51 H27B 110.9 . . ?
O4 C51 C52 104.18(17) . . ?
H27A C51 H27B 108.9 . . ?
C52 C51 H27A 110.9 . . ?
C52 C51 H27B 110.9 . . ?
C44 C49 H23A 109.5 . . ?
C44 C49 H23B 109.5 . . ?
C44 C49 H23C 109.5 . . ?
H23A C49 H23B 109.5 . . ?
H23A C49 H23C 109.5 . . ?
H23B C49 H23C 109.5 . . ?
C12 C11 H33A 109.5 . . ?
C12 C11 H33B 109.5 . . ?
C12 C11 H33C 109.5 . . ?
H33A C11 H33B 109.5 . . ?
H33A C11 H33C 109.5 . . ?
H33B C11 H33C 109.5 . . ?
C17 C18 H47 118.9 . . ?
C19 C18 C17 122.1(2) . . ?
C19 C18 H47 118.9 . . ?
N5 C7 C8 107.78(18) . . ?
N5 C7 C6 122.8(2) . . ?
C8 C7 C6 129.4(2) . . ?
C31 C30 H3 127.1 . . ?
C29 C30 C31 105.83(17) . . ?
C29 C30 H3 127.1 . . ?
O4 C54 H24A 110.7 . . ?
O4 C54 H24B 110.7 . . ?
O4 C54 C53 105.02(17) . . ?
H24A C54 H24B 108.8 . . ?
C53 C54 H24A 110.7 . . ?
C53 C54 H24B 110.7 . . ?
C36 C37 H15A 109.5 . . ?
C36 C37 H15B 109.5 . . ?
C36 C37 H15C 109.5 . . ?
H15A C37 H15B 109.5 . . ?
H15A C37 H15C 109.5 . . ?
H15B C37 H15C 109.5 . . ?
O2 C27 H54A 111.0 . . ?
O2 C27 H54B 111.0 . . ?
O2 C27 C26 103.60(18) . . ?
H54A C27 H54B 109.0 . . ?
C26 C27 H54A 111.0 . . ?
C26 C27 H54B 111.0 . . ?
C9 C8 H30 127.0 . . ?
C7 C8 C9 106.00(19) . . ?
C7 C8 H30 127.0 . . ?
C48 C47 H18 119.1 . . ?
C46 C47 C48 121.8(2) . . ?
C46 C47 H18 119.1 . . ?
C4 C5 H42A 109.5 . . ?
C4 C5 H42B 109.5 . . ?
C4 C5 H42C 109.5 . . ?
H42A C5 H42B 109.5 . . ?
H42A C5 H42C 109.5 . . ?
H42B C5 H42C 109.5 . . ?
O2 C24 H51A 110.6 . . ?
O2 C24 H51B 110.6 . . ?
O2 C24 C25 105.73(18) . . ?
H51A C24 H51B 108.7 . . ?
C25 C24 H51A 110.6 . . ?
C25 C24 H51B 110.6 . . ?
C21 C20 H45 119.0 . . ?
C19 C20 C21 122.0(2) . . ?
C19 C20 H45 119.0 . . ?
C18 C19 H46 120.8 . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 H46 120.8 . . ?
C51 C52 H26A 111.0 . . ?
C51 C52 H52 111.0 . . ?
C51 C52 C53 103.99(18) . . ?
H26A C52 H52 109.0 . . ?
C53 C52 H26A 111.0 . . ?
C53 C52 H52 111.0 . . ?
C9 C10 H32A 109.5 . . ?
C9 C10 H32B 109.5 . . ?
C9 C10 H32C 109.5 . . ?
H32A C10 H32B 109.5 . . ?
H32A C10 H32C 109.5 . . ?
H32B C10 H32C 109.5 . . ?
C54 C53 C52 105.12(17) . . ?
C54 C53 H25A 110.7 . . ?
C54 C53 H25B 110.7 . . ?
C52 C53 H25A 110.7 . . ?
C52 C53 H25B 110.7 . . ?
H25A C53 H25B 108.8 . . ?
C17 C22 H50A 109.5 . . ?
C17 C22 H50B 109.5 . . ?
C17 C22 H50C 109.5 . . ?
H50A C22 H50B 109.5 . . ?
H50A C22 H50C 109.5 . . ?
H50B C22 H50C 109.5 . . ?
C29 C28 H1A 109.5 . . ?
C29 C28 H1B 109.5 . . ?
C29 C28 H1C 109.5 . . ?
H1A C28 H1B 109.5 . . ?
H1A C28 H1C 109.5 . . ?
H1B C28 H1C 109.5 . . ?
C21 C23 H49A 109.5 . . ?
C21 C23 H49B 109.5 . . ?
C21 C23 H49C 109.5 . . ?
H49A C23 H49B 109.5 . . ?
H49A C23 H49C 109.5 . . ?
H49B C23 H49C 109.5 . . ?
C48 C50 H22A 109.5 . . ?
C48 C50 H22B 109.5 . . ?
C48 C50 H22C 109.5 . . ?
H22A C50 H22B 109.5 . . ?
H22A C50 H22C 109.5 . . ?
H22B C50 H22C 109.5 . . ?
C44 C45 H20 119.4 . . ?
C46 C45 C44 121.1(2) . . ?
C46 C45 H20 119.4 . . ?
C34 C33 H11A 109.5 . . ?
C34 C33 H11B 109.5 . . ?
C34 C33 H11C 109.5 . . ?
H11A C33 H11B 109.5 . . ?
H11A C33 H11C 109.5 . . ?
H11B C33 H11C 109.5 . . ?
C4 C3 H40 127.1 . . ?
C2 C3 C4 105.81(18) . . ?
C2 C3 H40 127.1 . . ?
C39 C38 H6A 109.5 . . ?
C39 C38 H6B 109.5 . . ?
C39 C38 H6C 109.5 . . ?
H6A C38 H6B 109.5 . . ?
H6A C38 H6C 109.5 . . ?
H6B C38 H6C 109.5 . . ?
C7 C6 H28A 109.5 . . ?
C7 C6 H28B 109.5 . . ?
C7 C6 H28C 109.5 . . ?
H28A C6 H28B 109.5 . . ?
H28A C6 H28C 109.5 . . ?
H28B C6 H28C 109.5 . . ?
C47 C46 H19 120.4 . . ?
C45 C46 C47 119.2(2) . . ?
C45 C46 H19 120.4 . . ?
C2 C1 H38A 109.5 . . ?
C2 C1 H38B 109.5 . . ?
C2 C1 H38C 109.5 . . ?
H38A C1 H38B 109.5 . . ?
H38A C1 H38C 109.5 . . ?
H38B C1 H38C 109.5 . . ?
N5 B1 N7 109.15(15) . . ?
N5 B1 N3 109.46(17) . . ?
N5 B1 H1 109.9 . . ?
N7 B1 N3 108.55(17) . . ?
N7 B1 H1 109.9 . . ?
N3 B1 H1 109.9 . . ?
N13 B2 H2 110.0 . . ?
N9 B2 N13 109.91(15) . . ?
N9 B2 H2 110.0 . . ?
N11 B2 N13 107.78(15) . . ?
N11 B2 N9 109.04(15) . . ?
N11 B2 H2 110.0 . . ?
C27 C26 H53A 110.8 . . ?
C27 C26 H53B 110.8 . . ?
H53A C26 H53B 108.9 . . ?
C25 C26 C27 104.7(2) . . ?
C25 C26 H53A 110.8 . . ?
C25 C26 H53B 110.8 . . ?
C24 C25 H52A 110.4 . . ?
C24 C25 H52B 110.4 . . ?
C26 C25 C24 106.8(2) . . ?
C26 C25 H52A 110.4 . . ?
C26 C25 H52B 110.4 . . ?
H52A C25 H52B 108.6 . . ?
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
Ti2 O4 2.1674(13) . ?
Ti2 O3 1.9305(14) . ?
Ti2 N14 2.1710(15) . ?
Ti2 N2 1.8049(16) . ?
Ti2 N12 2.2424(15) . ?
Ti2 N10 2.2858(15) . ?
Ti1 O2 2.1628(15) . ?
Ti1 O1 1.9312(15) . ?
Ti1 N6 2.2463(17) . ?
Ti1 N8 2.1722(16) . ?
Ti1 N4 2.3137(16) . ?
Ti1 N1 1.8019(15) . ?
O4 C51 1.438(2) . ?
O4 C54 1.452(2) . ?
O3 C43 1.309(2) . ?
O2 C27 1.450(2) . ?
O2 C24 1.462(2) . ?
O1 C16 1.322(3) . ?
N14 N13 1.374(2) . ?
N14 C41 1.336(2) . ?
N2 N1 1.237(2) . ?
N6 N5 1.373(2) . ?
N6 C9 1.340(3) . ?
N5 C7 1.354(3) . ?
N5 B1 1.539(3) . ?
N12 N11 1.371(2) . ?
N12 C36 1.340(2) . ?
N7 N8 1.377(2) . ?
N7 C12 1.351(3) . ?
N7 B1 1.542(3) . ?
N10 N9 1.367(2) . ?
N10 C31 1.343(2) . ?
N8 C14 1.340(3) . ?
N13 C39 1.353(3) . ?
N13 B2 1.544(2) . ?
N9 C29 1.353(3) . ?
N9 B2 1.543(3) . ?
N3 N4 1.374(2) . ?
N3 C2 1.347(3) . ?
N3 B1 1.544(3) . ?
N4 C4 1.340(3) . ?
N11 C34 1.351(3) . ?
N11 B2 1.539(3) . ?
C41 C42 1.497(3) . ?
C41 C40 1.392(3) . ?
C36 C35 1.403(3) . ?
C36 C37 1.488(3) . ?
C43 C48 1.418(3) . ?
C43 C44 1.410(3) . ?
C48 C47 1.393(3) . ?
C48 C50 1.497(3) . ?
C31 C32 1.491(3) . ?
C31 C30 1.398(3) . ?
C17 C16 1.413(3) . ?
C17 C18 1.397(3) . ?
C17 C22 1.503(3) . ?
C44 C49 1.505(3) . ?
C44 C45 1.396(3) . ?
C42 H10A 0.9800 . ?
C42 H10B 0.9800 . ?
C42 H10C 0.9800 . ?
C39 C40 1.381(3) . ?
C39 C38 1.495(3) . ?
C40 H8 0.9500 . ?
C14 C13 1.394(3) . ?
C14 C15 1.493(3) . ?
C29 C30 1.384(3) . ?
C29 C28 1.492(3) . ?
C16 C21 1.417(3) . ?
C13 H35 0.9500 . ?
C13 C12 1.374(3) . ?
C9 C8 1.397(3) . ?
C9 C10 1.500(3) . ?
C15 H37A 0.9800 . ?
C15 H37B 0.9800 . ?
C15 H37C 0.9800 . ?
C12 C11 1.499(3) . ?
C34 C35 1.376(3) . ?
C34 C33 1.495(3) . ?
C4 C5 1.493(3) . ?
C4 C3 1.403(3) . ?
C32 H5A 0.9800 . ?
C32 H5B 0.9800 . ?
C32 H5C 0.9800 . ?
C21 C20 1.387(3) . ?
C21 C23 1.510(3) . ?
C2 C3 1.376(3) . ?
C2 C1 1.498(3) . ?
C35 H13 0.9500 . ?
C51 H27A 0.9900 . ?
C51 H27B 0.9900 . ?
C51 C52 1.517(3) . ?
C49 H23A 0.9800 . ?
C49 H23B 0.9800 . ?
C49 H23C 0.9800 . ?
C11 H33A 0.9800 . ?
C11 H33B 0.9800 . ?
C11 H33C 0.9800 . ?
C18 H47 0.9500 . ?
C18 C19 1.386(3) . ?
C7 C8 1.374(3) . ?
C7 C6 1.499(3) . ?
C30 H3 0.9500 . ?
C54 H24A 0.9900 . ?
C54 H24B 0.9900 . ?
C54 C53 1.528(3) . ?
C37 H15A 0.9800 . ?
C37 H15B 0.9800 . ?
C37 H15C 0.9800 . ?
C27 H54A 0.9900 . ?
C27 H54B 0.9900 . ?
C27 C26 1.499(4) . ?
C8 H30 0.9500 . ?
C47 H18 0.9500 . ?
C47 C46 1.385(3) . ?
C5 H42A 0.9800 . ?
C5 H42B 0.9800 . ?
C5 H42C 0.9800 . ?
C24 H51A 0.9900 . ?
C24 H51B 0.9900 . ?
C24 C25 1.487(4) . ?
C20 H45 0.9500 . ?
C20 C19 1.381(4) . ?
C19 H46 0.9500 . ?
C52 H26A 0.9900 . ?
C52 H52 0.9900 . ?
C52 C53 1.536(3) . ?
C10 H32A 0.9800 . ?
C10 H32B 0.9800 . ?
C10 H32C 0.9800 . ?
C53 H25A 0.9900 . ?
C53 H25B 0.9900 . ?
C22 H50A 0.9800 . ?
C22 H50B 0.9800 . ?
C22 H50C 0.9800 . ?
C28 H1A 0.9800 . ?
C28 H1B 0.9800 . ?
C28 H1C 0.9800 . ?
C23 H49A 0.9800 . ?
C23 H49B 0.9800 . ?
C23 H49C 0.9800 . ?
C50 H22A 0.9800 . ?
C50 H22B 0.9800 . ?
C50 H22C 0.9800 . ?
C45 H20 0.9500 . ?
C45 C46 1.384(4) . ?
C33 H11A 0.9800 . ?
C33 H11B 0.9800 . ?
C33 H11C 0.9800 . ?
C3 H40 0.9500 . ?
C38 H6A 0.9800 . ?
C38 H6B 0.9800 . ?
C38 H6C 0.9800 . ?
C6 H28A 0.9800 . ?
C6 H28B 0.9800 . ?
C6 H28C 0.9800 . ?
C46 H19 0.9500 . ?
C1 H38A 0.9800 . ?
C1 H38B 0.9800 . ?
C1 H38C 0.9800 . ?
B1 H1 1.0000 . ?
B2 H2 1.0000 . ?
C26 H53A 0.9900 . ?
C26 H53B 0.9900 . ?
C26 C25 1.463(4) . ?
C25 H52A 0.9900 . ?
C25 H52B 0.9900 . ?
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
Ti2 O4 C51 C52 -153.20(13) . . . . ?
Ti2 O4 C54 C53 160.32(13) . . . . ?
Ti2 N14 N13 C39 175.51(13) . . . . ?
Ti2 N14 N13 B2 0.0(2) . . . . ?
Ti2 N14 C41 C42 6.8(3) . . . . ?
Ti2 N14 C41 C40 -175.58(14) . . . . ?
Ti2 N12 N11 C34 -175.12(12) . . . . ?
Ti2 N12 N11 B2 -4.5(2) . . . . ?
Ti2 N12 C36 C35 174.36(13) . . . . ?
Ti2 N12 C36 C37 -4.3(3) . . . . ?
Ti2 N10 N9 C29 176.16(12) . . . . ?
Ti2 N10 N9 B2 -4.9(2) . . . . ?
Ti2 N10 C31 C32 5.1(3) . . . . ?
Ti2 N10 C31 C30 -175.21(13) . . . . ?
Ti1 O2 C27 C26 -160.09(19) . . . . ?
Ti1 O2 C24 C25 176.3(2) . . . . ?
Ti1 N6 N5 C7 173.99(13) . . . . ?
Ti1 N6 N5 B1 -11.8(2) . . . . ?
Ti1 N6 C9 C8 -173.02(14) . . . . ?
Ti1 N6 C9 C10 7.1(3) . . . . ?
Ti1 N8 C14 C13 177.48(14) . . . . ?
Ti1 N8 C14 C15 -1.6(3) . . . . ?
Ti1 N4 C4 C5 13.8(4) . . . . ?
Ti1 N4 C4 C3 -165.47(17) . . . . ?
O4 C51 C52 C53 -30.1(2) . . . . ?
O4 C54 C53 C52 13.8(2) . . . . ?
O3 C43 C48 C47 -178.05(18) . . . . ?
O3 C43 C48 C50 0.4(3) . . . . ?
O3 C43 C44 C49 -0.7(3) . . . . ?
O3 C43 C44 C45 177.26(19) . . . . ?
O2 C27 C26 C25 -32.8(4) . . . . ?
O2 C24 C25 C26 -9.6(4) . . . . ?
O1 C16 C21 C20 178.23(18) . . . . ?
O1 C16 C21 C23 0.1(3) . . . . ?
N14 N13 C39 C40 1.2(2) . . . . ?
N14 N13 C39 C38 -178.2(2) . . . . ?
N14 N13 B2 N9 -59.5(2) . . . . ?
N14 N13 B2 N11 59.2(2) . . . . ?
N14 C41 C40 C39 0.1(2) . . . . ?
N6 N5 C7 C8 0.6(2) . . . . ?
N6 N5 C7 C6 -177.83(19) . . . . ?
N6 N5 B1 N7 -50.1(2) . . . . ?
N6 N5 B1 N3 68.6(2) . . . . ?
N6 C9 C8 C7 -0.6(2) . . . . ?
N5 N6 C9 C8 1.0(2) . . . . ?
N5 N6 C9 C10 -178.88(18) . . . . ?
N5 C7 C8 C9 0.0(2) . . . . ?
N12 N11 C34 C35 0.0(2) . . . . ?
N12 N11 C34 C33 -179.76(19) . . . . ?
N12 N11 B2 N13 -55.6(2) . . . . ?
N12 N11 B2 N9 63.6(2) . . . . ?
N12 C36 C35 C34 -0.5(2) . . . . ?
N7 N8 C14 C13 -0.8(2) . . . . ?
N7 N8 C14 C15 -179.89(17) . . . . ?
N10 N9 C29 C30 -0.4(2) . . . . ?
N10 N9 C29 C28 177.79(18) . . . . ?
N10 N9 B2 N13 60.9(2) . . . . ?
N10 N9 B2 N11 -57.0(2) . . . . ?
N10 C31 C30 C29 0.3(2) . . . . ?
N8 N7 C12 C13 -0.1(2) . . . . ?
N8 N7 C12 C11 -179.69(18) . . . . ?
N8 N7 B1 N5 58.8(2) . . . . ?
N8 N7 B1 N3 -60.4(2) . . . . ?
N8 C14 C13 C12 0.8(2) . . . . ?
N13 N14 C41 C42 -177.07(17) . . . . ?
N13 N14 C41 C40 0.6(2) . . . . ?
N13 C39 C40 C41 -0.8(2) . . . . ?
N9 N10 C31 C32 179.81(17) . . . . ?
N9 N10 C31 C30 -0.5(2) . . . . ?
N9 C29 C30 C31 0.1(2) . . . . ?
N3 N4 C4 C5 -180.0(2) . . . . ?
N3 N4 C4 C3 0.8(3) . . . . ?
N3 C2 C3 C4 -0.2(3) . . . . ?
N4 N3 C2 C3 0.7(3) . . . . ?
N4 N3 C2 C1 179.1(2) . . . . ?
N4 N3 B1 N5 -53.2(2) . . . . ?
N4 N3 B1 N7 65.9(2) . . . . ?
N4 C4 C3 C2 -0.4(3) . . . . ?
N11 N12 C36 C35 0.5(2) . . . . ?
N11 N12 C36 C37 -178.15(16) . . . . ?
N11 C34 C35 C36 0.3(2) . . . . ?
C41 N14 N13 C39 -1.1(2) . . . . ?
C41 N14 N13 B2 -176.56(16) . . . . ?
C36 N12 N11 C34 -0.29(19) . . . . ?
C36 N12 N11 B2 170.36(15) . . . . ?
C43 C48 C47 C46 1.2(3) . . . . ?
C43 C44 C45 C46 0.4(4) . . . . ?
C48 C43 C44 C49 -179.41(17) . . . . ?
C48 C43 C44 C45 -1.5(3) . . . . ?
C48 C47 C46 C45 -2.3(4) . . . . ?
C31 N10 N9 C29 0.5(2) . . . . ?
C31 N10 N9 B2 179.50(16) . . . . ?
C17 C16 C21 C20 -0.6(3) . . . . ?
C17 C16 C21 C23 -178.76(19) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C44 C43 C48 C47 0.7(3) . . . . ?
C44 C43 C48 C50 179.09(18) . . . . ?
C44 C45 C46 C47 1.4(4) . . . . ?
C42 C41 C40 C39 177.5(2) . . . . ?
C39 N13 B2 N9 126.1(2) . . . . ?
C39 N13 B2 N11 -115.2(2) . . . . ?
C14 C13 C12 N7 -0.4(2) . . . . ?
C14 C13 C12 C11 179.2(2) . . . . ?
C29 N9 B2 N13 -120.3(2) . . . . ?
C29 N9 B2 N11 121.8(2) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C16 C21 C20 C19 -0.3(3) . . . . ?
C9 N6 N5 C7 -1.0(2) . . . . ?
C9 N6 N5 B1 173.16(17) . . . . ?
C15 C14 C13 C12 179.8(2) . . . . ?
C12 N7 N8 Ti1 -177.97(12) . . . . ?
C12 N7 N8 C14 0.5(2) . . . . ?
C12 N7 B1 N5 -124.7(2) . . . . ?
C12 N7 B1 N3 116.1(2) . . . . ?
C34 N11 B2 N13 113.1(2) . . . . ?
C34 N11 B2 N9 -127.67(19) . . . . ?
C32 C31 C30 C29 179.96(19) . . . . ?
C21 C20 C19 C18 1.0(3) . . . . ?
C2 N3 N4 Ti1 167.89(16) . . . . ?
C2 N3 N4 C4 -0.9(2) . . . . ?
C2 N3 B1 N5 128.2(2) . . . . ?
C2 N3 B1 N7 -112.7(2) . . . . ?
C51 O4 C54 C53 -33.9(2) . . . . ?
C51 C52 C53 C54 9.7(2) . . . . ?
C49 C44 C45 C46 178.3(2) . . . . ?
C18 C17 C16 O1 -178.04(18) . . . . ?
C18 C17 C16 C21 0.8(3) . . . . ?
C7 N5 B1 N7 122.8(2) . . . . ?
C7 N5 B1 N3 -118.5(2) . . . . ?
C54 O4 C51 C52 40.5(2) . . . . ?
C37 C36 C35 C34 178.07(18) . . . . ?
C27 O2 C24 C25 -11.5(3) . . . . ?
C27 C26 C25 C24 26.2(4) . . . . ?
C5 C4 C3 C2 -179.6(2) . . . . ?
C24 O2 C27 C26 27.4(3) . . . . ?
C10 C9 C8 C7 179.3(2) . . . . ?
C22 C17 C16 O1 0.8(3) . . . . ?
C22 C17 C16 C21 179.65(19) . . . . ?
C22 C17 C18 C19 -179.0(2) . . . . ?
C28 C29 C30 C31 -177.9(2) . . . . ?
C23 C21 C20 C19 177.8(2) . . . . ?
C50 C48 C47 C46 -177.2(2) . . . . ?
C33 C34 C35 C36 -180.0(2) . . . . ?
C38 C39 C40 C41 178.6(2) . . . . ?
C6 C7 C8 C9 178.3(2) . . . . ?
C1 C2 C3 C4 -178.5(3) . . . . ?
B1 N5 C7 C8 -172.82(19) . . . . ?
B1 N5 C7 C6 8.7(3) . . . . ?
B1 N7 N8 Ti1 -0.8(2) . . . . ?
B1 N7 N8 C14 177.67(17) . . . . ?
B1 N7 C12 C13 -176.86(19) . . . . ?
B1 N7 C12 C11 3.5(3) . . . . ?
B1 N3 N4 Ti1 -11.0(2) . . . . ?
B1 N3 N4 C4 -179.74(19) . . . . ?
B1 N3 C2 C3 179.4(2) . . . . ?
B1 N3 C2 C1 -2.2(4) . . . . ?
B2 N13 C39 C40 176.06(19) . . . . ?
B2 N13 C39 C38 -3.4(3) . . . . ?
B2 N9 C29 C30 -179.22(18) . . . . ?
B2 N9 C29 C28 -1.1(3) . . . . ?
B2 N11 C34 C35 -169.70(18) . . . . ?
B2 N11 C34 C33 10.6(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 -0.415 -0.603 0.000 1439.0 321.5 ?
