#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:15:16 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126019.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_7126019
loop_
_publ_author_name
'Borilovic, Ivana'
'Alonso, Pablo J.'
'Roubeau, Olivier'
'Aromí, Guillem'
_publ_section_title
;
 A bis-vanadyl coordination complex as a 2-qubit quantum gate.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3139
_journal_page_last               3142
_journal_paper_doi               10.1039/c9cc09817h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C36 H22 N8 O5.97 Ti2, 2(C16 H36 N), 4(C5 H5 N)'
_chemical_formula_sum            'C88 H114 N14 O6 Ti2'
_chemical_formula_weight         1559.73
_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   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-10-30 deposited with the CCDC.	2020-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                98.602(3)
_cell_angle_beta                 108.452(3)
_cell_angle_gamma                101.429(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7936(6)
_cell_length_b                   18.1210(10)
_cell_length_c                   19.6033(10)
_cell_measurement_reflns_used    7427
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      3.25
_cell_volume                     4113.9(4)
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       'φ and ω rotation with narrow frames'
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62966
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.442
_diffrn_reflns_theta_max         26.442
_diffrn_reflns_theta_min         1.952
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1, Bruker AXS'
_exptl_crystal_colour            'light yellow-violet'
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         16760
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0772
_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)+(0.1249P)²+4.4653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10766
_reflns_number_total             16760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09817h2.cif
_cod_data_source_block           ibcc1077
_cod_depositor_comments
'Adding full bibliography for 7126016--7126020.cif.'
_cod_database_code               7126019
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.985
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
Ti1 Ti 1.17749(5) 0.71185(4) 0.21777(4) 0.0177(2) Uani 0.9657(17) 1 d D . P A 1
Ti1B Ti 1.1604(15) 0.6767(13) 0.1812(12) 0.0177(2) Uani 0.0343(17) 1 d D . P A
2
O1 O 1.2015(2) 0.76490(15) 0.29940(13) 0.0261(6) Uani 0.9657(17) 1 d D . P A 1
O1B O 1.148(6) 0.621(4) 0.104(2) 0.0261(6) Uani 0.0343(17) 1 d D . P A 2
Ti2 Ti 0.80862(5) 0.30179(4) 0.28161(4) 0.0175(2) Uani 0.9674(16) 1 d D . P B 1
Ti2B Ti 0.8381(16) 0.3360(13) 0.3210(12) 0.0175(2) Uani 0.0326(16) 1 d D . P B
2
O4 O 0.7847(2) 0.24624(14) 0.20138(13) 0.0247(6) Uani 0.9674(16) 1 d D . P B 1
O4B O 0.844(6) 0.395(4) 0.395(3) 0.0247(6) Uani 0.0326(16) 1 d D . P B 2
O2 O 1.1156(2) 0.76599(16) 0.14437(14) 0.0311(6) Uani 1 1 d . . . . .
O3 O 0.6701(2) 0.28934(15) 0.30068(13) 0.0250(6) Uani 1 1 d . . . . .
O5 O 1.31659(19) 0.72532(14) 0.19906(13) 0.0239(5) Uani 1 1 d . . . . .
O6 O 0.8717(2) 0.25043(15) 0.35728(13) 0.0253(6) Uani 1 1 d . . . . .
N1 N 0.9976(2) 0.65563(17) 0.18563(15) 0.0215(6) Uani 1 1 d . . . . .
N2 N 0.9555(2) 0.59074(17) 0.20564(16) 0.0215(6) Uani 1 1 d . . . . .
H2 H 1.001(4) 0.568(2) 0.232(2) 0.032 Uiso 1 1 d . U . . .
N3 N 0.8404(2) 0.46041(16) 0.23579(15) 0.0201(6) Uani 1 1 d . . . . .
N4 N 0.7687(2) 0.40541(17) 0.25247(15) 0.0197(6) Uani 1 1 d . . . . .
N5 N 1.2172(2) 0.60698(16) 0.24415(15) 0.0198(6) Uani 1 1 d . . . . .
N6 N 1.1447(2) 0.55150(16) 0.26020(15) 0.0204(6) Uani 1 1 d . . . . .
N7 N 1.0306(2) 0.42178(17) 0.29089(16) 0.0204(6) Uani 1 1 d . . . . .
H7 H 0.988(4) 0.441(2) 0.266(2) 0.031 Uiso 1 1 d . U . . .
N8 N 0.9888(2) 0.35765(16) 0.31238(15) 0.0209(6) Uani 1 1 d . . . . .
C1 C 1.0246(3) 0.7956(2) 0.1288(2) 0.0287(9) Uani 1 1 d . . . . .
C2 C 1.0339(3) 0.8663(3) 0.1086(2) 0.0441(12) Uani 1 1 d . . . . .
H2A H 1.104260 0.892787 0.106259 0.053 Uiso 1 1 calc R U . . .
C3 C 0.9414(4) 0.8990(3) 0.0916(3) 0.0457(12) Uani 1 1 d . . . . .
H3A H 0.949243 0.947633 0.078446 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8390(3) 0.8607(2) 0.0940(2) 0.0350(10) Uani 1 1 d . . . . .
H4A H 0.775579 0.882457 0.082169 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8290(3) 0.7906(2) 0.1138(2) 0.0279(8) Uani 1 1 d . . . . .
H5A H 0.757835 0.764448 0.115238 0.033 Uiso 1 1 calc R U . . .
C6 C 0.9201(3) 0.7565(2) 0.13178(18) 0.0225(7) Uani 1 1 d . . . . .
C7 C 0.9072(3) 0.6842(2) 0.15642(18) 0.0204(7) Uani 1 1 d . . . . .
C8 C 0.8084(3) 0.6360(2) 0.15931(18) 0.0218(7) Uani 1 1 d . . . . .
H8A H 0.733162 0.642400 0.142851 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8428(3) 0.5775(2) 0.19087(18) 0.0195(7) Uani 1 1 d . . . . .
C10 C 0.7824(3) 0.51072(19) 0.20964(18) 0.0191(7) Uani 1 1 d . . . . .
C11 C 0.6709(3) 0.4885(2) 0.20772(17) 0.0197(7) Uani 1 1 d . . . . .
H11A H 0.611874 0.513400 0.191134 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6644(3) 0.42188(19) 0.23538(17) 0.0176(7) Uani 1 1 d . . . . .
C13 C 0.5655(3) 0.3743(2) 0.24488(17) 0.0191(7) Uani 1 1 d . . . . .
C14 C 0.4602(3) 0.3935(2) 0.22263(18) 0.0227(7) Uani 1 1 d . . . . .
H14A H 0.454988 0.437813 0.202635 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3640(3) 0.3489(2) 0.22934(19) 0.0252(8) Uani 1 1 d . . . . .
H15A H 0.293465 0.362356 0.213401 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3711(3) 0.2849(2) 0.25928(19) 0.0277(8) Uani 1 1 d . . . . .
H16A H 0.305220 0.254251 0.263731 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4736(3) 0.2653(2) 0.28277(19) 0.0248(8) Uani 1 1 d . . . . .
H17A H 0.477886 0.221537 0.303800 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5714(3) 0.3094(2) 0.27583(18) 0.0211(7) Uani 1 1 d . . . . .
C19 C 1.4150(3) 0.7053(2) 0.22396(18) 0.0209(7) Uani 1 1 d . . . . .
C20 C 1.5132(3) 0.7504(2) 0.21841(18) 0.0236(8) Uani 1 1 d . . . . .
H20A H 1.509541 0.795248 0.198991 0.028 Uiso 1 1 calc R U . . .
C21 C 1.6156(3) 0.7301(2) 0.24111(19) 0.0266(8) Uani 1 1 d . . . . .
H21A H 1.681784 0.761023 0.237293 0.032 Uiso 1 1 calc R U . . .
C22 C 1.6216(3) 0.6647(2) 0.2694(2) 0.0252(8) Uani 1 1 d . . . . .
H22A H 1.691833 0.650737 0.284755 0.030 Uiso 1 1 calc R U . . .
C23 C 1.5255(3) 0.6199(2) 0.27503(19) 0.0239(8) Uani 1 1 d . . . . .
H23A H 1.530360 0.575066 0.294200 0.029 Uiso 1 1 calc R U . . .
C24 C 1.4201(3) 0.6392(2) 0.25306(18) 0.0194(7) Uani 1 1 d . . . . .
C25 C 1.3215(3) 0.5909(2) 0.26187(17) 0.0194(7) Uani 1 1 d . . . . .
C26 C 1.3152(3) 0.5249(2) 0.29011(18) 0.0200(7) Uani 1 1 d . . . . .
H26A H 1.374762 0.500752 0.307943 0.024 Uiso 1 1 calc R U . . .
C27 C 1.2031(3) 0.50184(19) 0.28660(18) 0.0193(7) Uani 1 1 d . . . . .
C28 C 1.1430(3) 0.4357(2) 0.30606(18) 0.0213(7) Uani 1 1 d . . . . .
C29 C 1.1779(3) 0.3781(2) 0.33942(18) 0.0219(7) Uani 1 1 d . . . . .
H29A H 1.253362 0.372258 0.356878 0.026 Uiso 1 1 calc R U . . .
C30 C 1.0792(3) 0.3302(2) 0.34221(17) 0.0198(7) Uani 1 1 d . . . . .
C31 C 1.0669(3) 0.2595(2) 0.36959(18) 0.0223(7) Uani 1 1 d . . . . .
C32 C 1.1604(3) 0.2261(2) 0.38910(19) 0.0269(8) Uani 1 1 d . . . . .
H32A H 1.230991 0.251238 0.386223 0.032 Uiso 1 1 calc R U . . .
C33 C 1.1502(3) 0.1574(2) 0.4123(2) 0.0322(9) Uani 1 1 d . . . . .
H33A H 1.212859 0.134948 0.423965 0.039 Uiso 1 1 calc R U . . .
C34 C 1.0485(3) 0.1214(2) 0.4184(2) 0.0338(9) Uani 1 1 d . . . . .
H34A H 1.041868 0.074607 0.434929 0.041 Uiso 1 1 calc R U . . .
C35 C 0.9565(3) 0.1536(2) 0.40052(19) 0.0293(8) Uani 1 1 d . . . . .
H35A H 0.887340 0.128666 0.405275 0.035 Uiso 1 1 calc R U . . .
C36 C 0.9637(3) 0.2224(2) 0.37548(18) 0.0238(8) Uani 1 1 d . . . . .
N9 N 0.6970(2) 0.30374(18) 0.01350(15) 0.0245(7) Uani 1 1 d . . . . .
C37 C 0.6569(3) 0.3532(2) -0.04038(19) 0.0301(9) Uani 1 1 d . . . . .
H37A H 0.576739 0.327466 -0.072568 0.036 Uiso 1 1 calc R U . . .
H37B H 0.703349 0.355328 -0.072299 0.036 Uiso 1 1 calc R U . . .
C38 C 0.6633(3) 0.4355(2) -0.00550(19) 0.0281(8) Uani 1 1 d . . . . .
H38A H 0.744241 0.464977 0.020065 0.034 Uiso 1 1 calc R U . . .
H38B H 0.625710 0.434885 0.031516 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6126(4) 0.5584(3) -0.0336(2) 0.0369(10) Uani 1 1 d . . . . .
H39A H 0.581458 0.560845 0.006102 0.055 Uiso 1 1 calc R U . . .
H39B H 0.568872 0.580109 -0.072713 0.055 Uiso 1 1 calc R U . . .
H39C H 0.692747 0.588243 -0.013960 0.055 Uiso 1 1 calc R U . . .
C40 C 0.6043(3) 0.4748(2) -0.0651(2) 0.0316(9) Uani 1 1 d . . . . .
H40A H 0.639903 0.472825 -0.103247 0.038 Uiso 1 1 calc R U . . .
H40B H 0.522900 0.445990 -0.089294 0.038 Uiso 1 1 calc R U . . .
C41 C 0.4930(3) 0.2576(3) 0.01446(19) 0.0319(9) Uani 1 1 d . . . . .
H41A H 0.481099 0.211066 -0.023647 0.038 Uiso 1 1 calc R U . . .
H41B H 0.462550 0.296284 -0.010846 0.038 Uiso 1 1 calc R U . . .
C42 C 0.6200(3) 0.2906(2) 0.05859(18) 0.0263(8) Uani 1 1 d . . . . .
H42A H 0.645703 0.255047 0.090158 0.032 Uiso 1 1 calc R U . . .
H42B H 0.630743 0.340571 0.091756 0.032 Uiso 1 1 calc R U . . .
C43 C 0.4290(3) 0.2361(3) 0.0659(2) 0.0415(11) Uani 1 1 d . . . . .
H43A H 0.448826 0.281532 0.106925 0.050 Uiso 1 1 calc R U . . .
H43B H 0.345972 0.223937 0.038052 0.050 Uiso 1 1 calc R U . . .
C44 C 0.4547(4) 0.1684(3) 0.0979(3) 0.0483(12) Uani 1 1 d . . . . .
H44A H 0.436219 0.123165 0.057815 0.072 Uiso 1 1 calc R U . . .
H44B H 0.408599 0.157011 0.128471 0.072 Uiso 1 1 calc R U . . .
H44C H 0.535863 0.181108 0.128417 0.072 Uiso 1 1 calc R U . . .
C45 C 0.6944(3) 0.2273(2) -0.03227(18) 0.0265(8) Uani 1 1 d . . . . .
H45A H 0.613944 0.200065 -0.062665 0.032 Uiso 1 1 calc R U . . .
H45B H 0.735049 0.238352 -0.066473 0.032 Uiso 1 1 calc R U . . .
C46 C 0.7470(4) 0.1736(2) 0.0119(2) 0.0395(10) Uani 1 1 d . . . . .
H46A H 0.830579 0.196060 0.035117 0.047 Uiso 1 1 calc R U . . .
H46B H 0.716045 0.169051 0.051873 0.047 Uiso 1 1 calc R U . . .
C47 C 0.7232(4) 0.0943(3) -0.0355(2) 0.0465(12) Uani 1 1 d . . . . .
H47A H 0.640680 0.068935 -0.051352 0.056 Uiso 1 1 calc R U . . .
H47B H 0.740374 0.100334 -0.080522 0.056 Uiso 1 1 calc R U . . .
C48 C 0.7891(4) 0.0419(3) 0.0006(3) 0.0471(11) Uani 1 1 d . . . . .
H48A H 0.870374 0.062371 0.009747 0.071 Uiso 1 1 calc R U . . .
H48B H 0.761449 -0.009905 -0.031982 0.071 Uiso 1 1 calc R U . . .
H48C H 0.778420 0.039040 0.047564 0.071 Uiso 1 1 calc R U . . .
C49 C 0.8159(3) 0.3430(2) 0.06801(19) 0.0264(8) Uani 1 1 d . . . . .
H49A H 0.838330 0.309499 0.102615 0.032 Uiso 1 1 calc R U . . .
H49B H 0.814062 0.391941 0.097243 0.032 Uiso 1 1 calc R U . . .
C50 C 0.9074(3) 0.3612(2) 0.0340(2) 0.0295(8) Uani 1 1 d . . . . .
H50A H 0.917043 0.312481 0.009373 0.035 Uiso 1 1 calc R U . . .
H50B H 0.883979 0.391528 -0.003522 0.035 Uiso 1 1 calc R U . . .
C51 C 1.0189(4) 0.4069(3) 0.0944(2) 0.0503(13) Uani 1 1 d . . . . .
H51A H 1.008137 0.455691 0.117986 0.060 Uiso 1 1 calc R U . . .
H51B H 1.039312 0.376853 0.132562 0.060 Uiso 1 1 calc R U . . .
C52 C 1.1163(4) 0.4260(4) 0.0667(3) 0.0722(18) Uani 1 1 d . . . . .
H52A H 1.125370 0.378107 0.041268 0.108 Uiso 1 1 calc R U . . .
H52B H 1.186950 0.452329 0.108554 0.108 Uiso 1 1 calc R U . . .
H52C H 1.099911 0.459791 0.032259 0.108 Uiso 1 1 calc R U . . .
N10 N 0.3050(2) 0.70301(18) 0.48603(15) 0.0239(7) Uani 1 1 d . . . . .
C53 C 0.3801(3) 0.7174(2) 0.43958(18) 0.0259(8) Uani 1 1 d . . . . .
H53A H 0.372219 0.667258 0.407716 0.031 Uiso 1 1 calc R U . . .
H53B H 0.350152 0.750777 0.406700 0.031 Uiso 1 1 calc R U . . .
C54 C 0.5061(3) 0.7546(3) 0.4821(2) 0.0397(11) Uani 1 1 d . . . . .
H54A H 0.542870 0.716236 0.504039 0.048 Uiso 1 1 calc R U . . .
H54B H 0.515779 0.798050 0.522631 0.048 Uiso 1 1 calc R U . . .
C55 C 0.5636(3) 0.7847(3) 0.4293(2) 0.0504(14) Uani 1 1 d . . . . .
H55A H 0.647393 0.800218 0.455360 0.061 Uiso 1 1 calc R U . . .
H55B H 0.545995 0.741761 0.386311 0.061 Uiso 1 1 calc R U . . .
C56 C 0.5273(4) 0.8523(3) 0.4014(3) 0.0613(15) Uani 1 1 d . . . . .
H56A H 0.445622 0.836278 0.371531 0.092 Uiso 1 1 calc R U . . .
H56B H 0.570872 0.869895 0.371145 0.092 Uiso 1 1 calc R U . . .
H56C H 0.541774 0.894629 0.443492 0.092 Uiso 1 1 calc R U . . .
C57 C 0.3077(3) 0.7787(2) 0.53263(18) 0.0246(8) Uani 1 1 d . . . . .
H57A H 0.267792 0.766958 0.567051 0.030 Uiso 1 1 calc R U . . .
H57B H 0.388248 0.806029 0.562776 0.030 Uiso 1 1 calc R U . . .
C58 C 0.2541(3) 0.8327(2) 0.4894(2) 0.0305(9) Uani 1 1 d . . . . .
H58A H 0.169875 0.813502 0.471698 0.037 Uiso 1 1 calc R U . . .
H58B H 0.276896 0.833158 0.445660 0.037 Uiso 1 1 calc R U . . .
C59 C 0.2908(3) 0.9153(2) 0.5369(2) 0.0341(9) Uani 1 1 d . . . . .
H59A H 0.284812 0.913220 0.585714 0.041 Uiso 1 1 calc R U . . .
H59B H 0.371830 0.938568 0.544933 0.041 Uiso 1 1 calc R U . . .
C60 C 0.2195(4) 0.9661(2) 0.5020(2) 0.0404(10) Uani 1 1 d . . . . .
H60A H 0.223158 0.967103 0.452960 0.061 Uiso 1 1 calc R U . . .
H60B H 0.248811 1.018680 0.533080 0.061 Uiso 1 1 calc R U . . .
H60C H 0.140038 0.945458 0.497281 0.061 Uiso 1 1 calc R U . . .
C61 C 0.1856(3) 0.6634(2) 0.43216(18) 0.0257(8) Uani 1 1 d . . . . .
H61A H 0.187584 0.615151 0.401954 0.031 Uiso 1 1 calc R U . . .
H61B H 0.161642 0.697400 0.398345 0.031 Uiso 1 1 calc R U . . .
C62 C 0.0962(3) 0.6436(2) 0.4669(2) 0.0290(8) Uani 1 1 d . . . . .
H62A H 0.122404 0.614205 0.504784 0.035 Uiso 1 1 calc R U . . .
H62B H 0.084712 0.691692 0.491222 0.035 Uiso 1 1 calc R U . . .
C63 C -0.0153(4) 0.5955(3) 0.4075(2) 0.0446(11) Uani 1 1 d . . . . .
H63A H -0.038864 0.624664 0.368908 0.053 Uiso 1 1 calc R U . . .
H63B H -0.002882 0.547325 0.384073 0.053 Uiso 1 1 calc R U . . .
C64 C -0.1105(4) 0.5748(3) 0.4368(3) 0.0642(16) Uani 1 1 d . . . . .
H64A H -0.091785 0.540762 0.470692 0.096 Uiso 1 1 calc R U . . .
H64B H -0.181795 0.548155 0.395531 0.096 Uiso 1 1 calc R U . . .
H64C H -0.119776 0.622054 0.463122 0.096 Uiso 1 1 calc R U . . .
C65 C 0.3484(3) 0.6532(2) 0.53889(19) 0.0290(8) Uani 1 1 d . . . . .
H65A H 0.429731 0.678430 0.568769 0.035 Uiso 1 1 calc R U . . .
H65B H 0.305866 0.652119 0.573188 0.035 Uiso 1 1 calc R U . . .
C66 C 0.3386(3) 0.5704(2) 0.50373(19) 0.0289(8) Uani 1 1 d . . . . .
H66A H 0.376787 0.569928 0.466996 0.035 Uiso 1 1 calc R U . . .
H66B H 0.257132 0.542312 0.477832 0.035 Uiso 1 1 calc R U . . .
C67 C 0.3945(3) 0.5302(2) 0.5635(2) 0.0320(9) Uani 1 1 d . . . . .
H67A H 0.476320 0.557808 0.588087 0.038 Uiso 1 1 calc R U . . .
H67B H 0.358296 0.533322 0.601298 0.038 Uiso 1 1 calc R U . . .
C68 C 0.3838(4) 0.4458(2) 0.5327(2) 0.0367(10) Uani 1 1 d . . . . .
H68A H 0.302908 0.417857 0.509292 0.055 Uiso 1 1 calc R U . . .
H68B H 0.420735 0.422748 0.572965 0.055 Uiso 1 1 calc R U . . .
H68C H 0.420936 0.442348 0.496063 0.055 Uiso 1 1 calc R U . . .
N11 N 0.8875(4) 0.9187(3) 0.3660(2) 0.0613(12) Uani 1 1 d . . . . .
C69 C 0.9535(5) 0.9161(3) 0.3246(3) 0.0617(14) Uani 1 1 d . . . . .
H69A H 0.971042 0.959205 0.304198 0.074 Uiso 1 1 calc R U . . .
C70 C 0.9961(4) 0.8556(4) 0.3106(3) 0.0588(15) Uani 1 1 d . . . . .
H70A H 1.042945 0.857129 0.281449 0.071 Uiso 1 1 calc R U . . .
C71 C 0.9731(4) 0.7944(3) 0.3372(3) 0.0547(14) Uani 1 1 d . . . . .
H71A H 1.001291 0.751066 0.326373 0.066 Uiso 1 1 calc R U . . .
C72 C 0.9065(4) 0.7943(3) 0.3815(3) 0.0523(13) Uani 1 1 d . . . . .
H72A H 0.890476 0.751819 0.403100 0.063 Uiso 1 1 calc R U . . .
C73 C 0.8652(4) 0.8572(3) 0.3928(2) 0.0417(10) Uani 1 1 d . . . . .
H73A H 0.817873 0.856665 0.421650 0.050 Uiso 1 1 calc R U . . .
N12 N 0.4275(4) 0.0885(2) 0.3385(2) 0.0544(11) Uani 1 1 d . . . . .
C74 C 0.3573(5) 0.0352(3) 0.3526(3) 0.0636(15) Uani 1 1 d . . . . .
H74 H 0.333693 0.049467 0.392866 0.076 Uiso 1 1 calc R U . . .
C75 C 0.4673(4) 0.0659(3) 0.2834(3) 0.0541(13) Uani 1 1 d . . . . .
H75 H 0.520606 0.103568 0.273765 0.065 Uiso 1 1 calc R U . . .
C76 C 0.3139(5) -0.0430(3) 0.3111(3) 0.0584(15) Uani 1 1 d . . . . .
H76 H 0.259763 -0.079297 0.321539 0.070 Uiso 1 1 calc R U . . .
C77 C 0.3530(5) -0.0636(3) 0.2561(3) 0.0641(15) Uani 1 1 d . . . . .
H77 H 0.326163 -0.115241 0.227296 0.077 Uiso 1 1 calc R U . . .
C78 C 0.4337(5) -0.0086(3) 0.2414(3) 0.0583(14) Uani 1 1 d . . . . .
H78 H 0.463471 -0.022537 0.204095 0.070 Uiso 1 1 calc R U . . .
N13 N 0.6020(4) -0.0831(3) 0.1426(3) 0.0705(14) Uani 1 1 d . . . . .
C79 C 0.6733(5) -0.0677(3) 0.2100(3) 0.0678(16) Uani 1 1 d . . . . .
H79 H 0.683222 -0.109978 0.232517 0.081 Uiso 1 1 calc R U . . .
C80 C 0.7355(5) 0.0050(3) 0.2514(3) 0.0632(15) Uani 1 1 d . . . . .
H80 H 0.784609 0.012638 0.301191 0.076 Uiso 1 1 calc R U . . .
C81 C 0.6021(5) -0.0236(4) 0.1117(3) 0.0653(16) Uani 1 1 d . . . . .
H81 H 0.559989 -0.032967 0.060308 0.078 Uiso 1 1 calc R U . . .
C82 C 0.7246(5) 0.0656(3) 0.2190(3) 0.0613(15) Uani 1 1 d . . . . .
H82 H 0.763354 0.117079 0.246445 0.074 Uiso 1 1 calc R U . . .
C83 C 0.6598(5) 0.0520(3) 0.1493(4) 0.0677(17) Uani 1 1 d . . . . .
H83 H 0.652543 0.093357 0.125037 0.081 Uiso 1 1 calc R U . . .
N14 N 0.0109(4) 0.1893(4) 0.1756(3) 0.0787(14) Uani 1 1 d . U . . .
C84 C 0.0425(6) 0.2187(4) 0.1251(3) 0.0783(15) Uani 1 1 d . U . . .
H84 H 0.014916 0.260375 0.108993 0.094 Uiso 1 1 calc R U . . .
C85 C 0.1242(7) 0.0991(4) 0.1658(5) 0.116(2) Uani 1 1 d . U . . .
H85 H 0.157740 0.058424 0.178401 0.139 Uiso 1 1 calc R U . . .
C86 C 0.0458(6) 0.1272(4) 0.2008(4) 0.0933(17) Uani 1 1 d . U . . .
H86 H 0.022732 0.104873 0.236361 0.112 Uiso 1 1 calc R U . . .
C87 C 0.1429(6) 0.1386(5) 0.1131(5) 0.111(2) Uani 1 1 d . U . . .
H87 H 0.187389 0.121842 0.086314 0.133 Uiso 1 1 calc R U . . .
C88 C 0.1044(7) 0.1941(5) 0.0996(5) 0.105(2) Uani 1 1 d . U . . .
H88 H 0.126525 0.219576 0.065445 0.126 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 O5 109.26(12) . . ?
O1 Ti1 O2 108.52(13) . . ?
O5 Ti1 O2 91.96(11) . . ?
O1 Ti1 N5 102.28(12) . . ?
O5 Ti1 N5 82.44(11) . . ?
O2 Ti1 N5 148.79(12) . . ?
O1 Ti1 N1 100.26(12) . . ?
O5 Ti1 N1 150.40(11) . . ?
O2 Ti1 N1 80.50(11) . . ?
N5 Ti1 N1 89.33(11) . . ?
O1B Ti1B O5 92(3) . . ?
O1B Ti1B N5 95(3) . . ?
O5 Ti1B N5 87.2(7) . . ?
O1B Ti1B O2 100(3) . . ?
O5 Ti1B O2 89.7(8) . . ?
N5 Ti1B O2 164.5(13) . . ?
O1B Ti1B N1 106(3) . . ?
O5 Ti1B N1 161.8(13) . . ?
N5 Ti1B N1 97.2(8) . . ?
O2 Ti1B N1 81.4(7) . . ?
O4 Ti2 O3 109.30(12) . . ?
O4 Ti2 O6 108.37(12) . . ?
O3 Ti2 O6 91.87(10) . . ?
O4 Ti2 N4 102.75(12) . . ?
O3 Ti2 N4 82.69(11) . . ?
O6 Ti2 N4 148.42(11) . . ?
O4 Ti2 N8 99.98(12) . . ?
O3 Ti2 N8 150.66(11) . . ?
O6 Ti2 N8 80.31(11) . . ?
N4 Ti2 N8 89.32(11) . . ?
O4B Ti2B O6 102(3) . . ?
O4B Ti2B N8 109(3) . . ?
O6 Ti2B N8 87.3(8) . . ?
O4B Ti2B O3 89(3) . . ?
O6 Ti2B O3 89.2(8) . . ?
N8 Ti2B O3 162.4(13) . . ?
O4B Ti2B N4 92(3) . . ?
O6 Ti2B N4 162.7(13) . . ?
N8 Ti2B N4 97.3(8) . . ?
O3 Ti2B N4 81.3(7) . . ?
C1 O2 Ti1 132.8(2) . . ?
C1 O2 Ti1B 138.6(6) . . ?
C18 O3 Ti2 137.4(2) . . ?
C18 O3 Ti2B 137.4(6) . . ?
C19 O5 Ti1 137.1(2) . . ?
C19 O5 Ti1B 134.5(6) . . ?
C36 O6 Ti2B 135.2(6) . . ?
C36 O6 Ti2 133.6(2) . . ?
C7 N1 N2 106.1(3) . . ?
C7 N1 Ti1B 132.5(6) . . ?
N2 N1 Ti1B 119.5(6) . . ?
C7 N1 Ti1 128.1(2) . . ?
N2 N1 Ti1 124.6(2) . . ?
C9 N2 N1 111.8(3) . . ?
C9 N2 H2 127(3) . . ?
N1 N2 H2 121(3) . . ?
C10 N3 N4 108.0(3) . . ?
N3 N4 C12 108.1(3) . . ?
N3 N4 Ti2B 119.0(6) . . ?
C12 N4 Ti2B 130.3(6) . . ?
N3 N4 Ti2 123.9(2) . . ?
C12 N4 Ti2 127.1(2) . . ?
C25 N5 N6 108.2(3) . . ?
C25 N5 Ti1B 127.8(6) . . ?
N6 N5 Ti1B 121.9(6) . . ?
C25 N5 Ti1 127.3(2) . . ?
N6 N5 Ti1 123.3(2) . . ?
C27 N6 N5 107.6(3) . . ?
C28 N7 N8 112.1(3) . . ?
C28 N7 H7 127(3) . . ?
N8 N7 H7 120(3) . . ?
C30 N8 N7 105.7(3) . . ?
C30 N8 Ti2B 130.0(6) . . ?
N7 N8 Ti2B 122.0(6) . . ?
C30 N8 Ti2 128.5(2) . . ?
N7 N8 Ti2 124.6(2) . . ?
O2 C1 C2 119.0(3) . . ?
O2 C1 C6 121.7(3) . . ?
C2 C1 C6 119.2(3) . . ?
C1 C2 C3 120.9(4) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 122.1(4) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C7 120.0(3) . . ?
C1 C6 C7 121.6(3) . . ?
N1 C7 C8 108.9(3) . . ?
N1 C7 C6 122.0(3) . . ?
C8 C7 C6 129.0(3) . . ?
C9 C8 C7 106.3(3) . . ?
C9 C8 H8A 126.9 . . ?
C7 C8 H8A 126.9 . . ?
N2 C9 C8 107.0(3) . . ?
N2 C9 C10 119.7(3) . . ?
C8 C9 C10 133.3(3) . . ?
N3 C10 C11 110.1(3) . . ?
N3 C10 C9 118.5(3) . . ?
C11 C10 C9 131.3(3) . . ?
C10 C11 C12 105.1(3) . . ?
C10 C11 H11A 127.4 . . ?
C12 C11 H11A 127.4 . . ?
N4 C12 C11 108.6(3) . . ?
N4 C12 C13 123.4(3) . . ?
C11 C12 C13 128.0(3) . . ?
C18 C13 C14 118.2(3) . . ?
C18 C13 C12 122.3(3) . . ?
C14 C13 C12 119.6(3) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
O3 C18 C17 118.8(3) . . ?
O3 C18 C13 121.3(3) . . ?
C17 C18 C13 119.9(3) . . ?
O5 C19 C20 118.6(3) . . ?
O5 C19 C24 121.3(3) . . ?
C20 C19 C24 120.1(3) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 121.6(3) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C19 C24 C23 118.0(3) . . ?
C19 C24 C25 122.7(3) . . ?
C23 C24 C25 119.4(3) . . ?
N5 C25 C26 108.6(3) . . ?
N5 C25 C24 123.0(3) . . ?
C26 C25 C24 128.4(3) . . ?
C27 C26 C25 105.1(3) . . ?
C27 C26 H26A 127.5 . . ?
C25 C26 H26A 127.5 . . ?
N6 C27 C26 110.5(3) . . ?
N6 C27 C28 118.1(3) . . ?
C26 C27 C28 131.4(3) . . ?
N7 C28 C29 106.6(3) . . ?
N7 C28 C27 120.1(3) . . ?
C29 C28 C27 133.2(3) . . ?
C28 C29 C30 106.2(3) . . ?
C28 C29 H29A 126.9 . . ?
C30 C29 H29A 126.9 . . ?
N8 C30 C29 109.3(3) . . ?
N8 C30 C31 121.6(3) . . ?
C29 C30 C31 129.0(3) . . ?
C36 C31 C32 118.9(3) . . ?
C36 C31 C30 121.8(3) . . ?
C32 C31 C30 119.3(3) . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C34 C35 C36 121.2(4) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
O6 C36 C35 119.0(3) . . ?
O6 C36 C31 121.9(3) . . ?
C35 C36 C31 119.0(3) . . ?
C49 N9 C37 110.9(3) . . ?
C49 N9 C45 110.8(3) . . ?
C37 N9 C45 106.8(3) . . ?
C49 N9 C42 106.7(2) . . ?
C37 N9 C42 111.0(3) . . ?
C45 N9 C42 110.7(3) . . ?
N9 C37 C38 115.5(3) . . ?
N9 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
N9 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 C40 109.9(3) . . ?
C37 C38 H38A 109.7 . . ?
C40 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C40 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 C38 112.1(3) . . ?
C39 C40 H40A 109.2 . . ?
C38 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C38 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C43 110.1(3) . . ?
C42 C41 H41A 109.6 . . ?
C43 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C43 C41 H41B 109.6 . . ?
H41A C41 H41B 108.2 . . ?
C41 C42 N9 116.0(3) . . ?
C41 C42 H42A 108.3 . . ?
N9 C42 H42A 108.3 . . ?
C41 C42 H42B 108.3 . . ?
N9 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C44 C43 C41 114.3(3) . . ?
C44 C43 H43A 108.7 . . ?
C41 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C41 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N9 115.0(3) . . ?
C46 C45 H45A 108.5 . . ?
N9 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
N9 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C47 C46 C45 111.9(3) . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 115.4(4) . . ?
C48 C47 H47A 108.4 . . ?
C46 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C46 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 C50 115.2(3) . . ?
N9 C49 H49A 108.5 . . ?
C50 C49 H49A 108.5 . . ?
N9 C49 H49B 108.5 . . ?
C50 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C51 C50 C49 109.1(3) . . ?
C51 C50 H50A 109.9 . . ?
C49 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
C49 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C52 C51 C50 113.3(4) . . ?
C52 C51 H51A 108.9 . . ?
C50 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C61 N10 C57 110.8(3) . . ?
C61 N10 C65 111.3(3) . . ?
C57 N10 C65 107.1(3) . . ?
C61 N10 C53 106.4(2) . . ?
C57 N10 C53 110.7(3) . . ?
C65 N10 C53 110.7(3) . . ?
C54 C53 N10 116.2(3) . . ?
C54 C53 H53A 108.2 . . ?
N10 C53 H53A 108.2 . . ?
C54 C53 H53B 108.2 . . ?
N10 C53 H53B 108.2 . . ?
H53A C53 H53B 107.4 . . ?
C53 C54 C55 109.6(3) . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
C55 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C56 C55 C54 114.6(4) . . ?
C56 C55 H55A 108.6 . . ?
C54 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
C54 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N10 115.0(3) . . ?
C58 C57 H57A 108.5 . . ?
N10 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
N10 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C57 C58 C59 111.4(3) . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C59 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C60 C59 C58 112.7(3) . . ?
C60 C59 H59A 109.1 . . ?
C58 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C58 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N10 C61 C62 115.3(3) . . ?
N10 C61 H61A 108.5 . . ?
C62 C61 H61A 108.5 . . ?
N10 C61 H61B 108.5 . . ?
C62 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C63 C62 C61 109.4(3) . . ?
C63 C62 H62A 109.8 . . ?
C61 C62 H62A 109.8 . . ?
C63 C62 H62B 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
C64 C63 C62 113.1(4) . . ?
C64 C63 H63A 108.9 . . ?
C62 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
C62 C63 H63B 108.9 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N10 116.1(3) . . ?
C66 C65 H65A 108.3 . . ?
N10 C65 H65A 108.3 . . ?
C66 C65 H65B 108.3 . . ?
N10 C65 H65B 108.3 . . ?
H65A C65 H65B 107.4 . . ?
C65 C66 C67 109.6(3) . . ?
C65 C66 H66A 109.7 . . ?
C67 C66 H66A 109.7 . . ?
C65 C66 H66B 109.7 . . ?
C67 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C68 C67 C66 112.6(3) . . ?
C68 C67 H67A 109.1 . . ?
C66 C67 H67A 109.1 . . ?
C68 C67 H67B 109.1 . . ?
C66 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C73 N11 C69 115.9(5) . . ?
N11 C69 C70 123.5(6) . . ?
N11 C69 H69A 118.2 . . ?
C70 C69 H69A 118.2 . . ?
C71 C70 C69 120.3(5) . . ?
C71 C70 H70A 119.9 . . ?
C69 C70 H70A 119.9 . . ?
C70 C71 C72 118.8(5) . . ?
C70 C71 H71A 120.6 . . ?
C72 C71 H71A 120.6 . . ?
C73 C72 C71 117.8(5) . . ?
C73 C72 H72A 121.1 . . ?
C71 C72 H72A 121.1 . . ?
N11 C73 C72 123.7(5) . . ?
N11 C73 H73A 118.2 . . ?
C72 C73 H73A 118.2 . . ?
C74 N12 C75 117.4(5) . . ?
N12 C74 C76 124.0(5) . . ?
N12 C74 H74 118.0 . . ?
C76 C74 H74 118.0 . . ?
N12 C75 C78 123.4(5) . . ?
N12 C75 H75 118.3 . . ?
C78 C75 H75 118.3 . . ?
C77 C76 C74 117.4(5) . . ?
C77 C76 H76 121.3 . . ?
C74 C76 H76 121.3 . . ?
C76 C77 C78 120.4(5) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C75 C78 C77 117.4(5) . . ?
C75 C78 H78 121.3 . . ?
C77 C78 H78 121.3 . . ?
C79 N13 C81 114.5(5) . . ?
N13 C79 C80 125.1(6) . . ?
N13 C79 H79 117.4 . . ?
C80 C79 H79 117.4 . . ?
C82 C80 C79 117.9(6) . . ?
C82 C80 H80 121.1 . . ?
C79 C80 H80 121.1 . . ?
N13 C81 C83 124.1(6) . . ?
N13 C81 H81 118.0 . . ?
C83 C81 H81 118.0 . . ?
C83 C82 C80 119.0(6) . . ?
C83 C82 H82 120.5 . . ?
C80 C82 H82 120.5 . . ?
C82 C83 C81 118.9(6) . . ?
C82 C83 H83 120.6 . . ?
C81 C83 H83 120.6 . . ?
C84 N14 C86 122.7(6) . . ?
C88 C84 N14 121.4(8) . . ?
C88 C84 H84 119.3 . . ?
N14 C84 H84 119.3 . . ?
C87 C85 C86 113.7(7) . . ?
C87 C85 H85 123.2 . . ?
C86 C85 H85 123.2 . . ?
N14 C86 C85 112.7(7) . . ?
N14 C86 H86 123.6 . . ?
C85 C86 H86 123.6 . . ?
C88 C87 C85 123.2(8) . . ?
C88 C87 H87 118.4 . . ?
C85 C87 H87 118.4 . . ?
C84 C88 C87 126.2(10) . . ?
C84 C88 H88 116.9 . . ?
C87 C88 H88 116.9 . . ?
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 1.640(2) . ?
Ti1 O5 1.905(2) . ?
Ti1 O2 1.915(2) . ?
Ti1 N5 2.156(3) . ?
Ti1 N1 2.167(3) . ?
Ti1B O1B 1.63(2) . ?
Ti1B O5 1.913(18) . ?
Ti1B N5 1.977(18) . ?
Ti1B O2 1.981(19) . ?
Ti1B N1 2.074(18) . ?
Ti2 O4 1.637(2) . ?
Ti2 O3 1.902(2) . ?
Ti2 O6 1.916(2) . ?
Ti2 N4 2.152(3) . ?
Ti2 N8 2.171(3) . ?
Ti2B O4B 1.63(2) . ?
Ti2B O6 1.871(19) . ?
Ti2B N8 1.956(18) . ?
Ti2B O3 2.032(19) . ?
Ti2B N4 2.089(19) . ?
O2 C1 1.344(4) . ?
O3 C18 1.345(4) . ?
O5 C19 1.342(4) . ?
O6 C36 1.340(4) . ?
N1 C7 1.357(4) . ?
N1 N2 1.359(4) . ?
N2 C9 1.342(4) . ?
N2 H2 0.86(4) . ?
N3 C10 1.346(4) . ?
N3 N4 1.366(4) . ?
N4 C12 1.374(4) . ?
N5 C25 1.371(4) . ?
N5 N6 1.371(4) . ?
N6 C27 1.341(4) . ?
N7 C28 1.335(4) . ?
N7 N8 1.362(4) . ?
N7 H7 0.79(4) . ?
N8 C30 1.348(4) . ?
C1 C2 1.393(6) . ?
C1 C6 1.406(5) . ?
C2 C3 1.396(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.375(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.377(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.398(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.460(5) . ?
C7 C8 1.410(5) . ?
C8 C9 1.381(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.462(5) . ?
C10 C11 1.391(4) . ?
C11 C12 1.394(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.465(4) . ?
C13 C18 1.405(5) . ?
C13 C14 1.409(5) . ?
C14 C15 1.387(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.402(5) . ?
C17 H17A 0.9500 . ?
C19 C20 1.401(5) . ?
C19 C24 1.406(5) . ?
C20 C21 1.386(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.387(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.411(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.460(5) . ?
C25 C26 1.389(5) . ?
C26 C27 1.389(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.459(5) . ?
C28 C29 1.386(5) . ?
C29 C30 1.406(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.460(5) . ?
C31 C36 1.406(5) . ?
C31 C32 1.418(5) . ?
C32 C33 1.385(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.384(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.386(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.403(5) . ?
C35 H35A 0.9500 . ?
N9 C49 1.509(4) . ?
N9 C37 1.519(5) . ?
N9 C45 1.522(4) . ?
N9 C42 1.527(4) . ?
C37 C38 1.519(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C40 1.532(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.518(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.522(5) . ?
C41 C43 1.533(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.504(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.514(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.506(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.502(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.526(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.514(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.511(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N10 C61 1.510(4) . ?
N10 C57 1.518(4) . ?
N10 C65 1.520(5) . ?
N10 C53 1.531(4) . ?
C53 C54 1.516(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.549(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.510(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.514(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.534(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.508(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.518(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.518(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.510(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.518(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.532(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.520(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N11 C73 1.322(6) . ?
N11 C69 1.345(6) . ?
C69 C70 1.348(8) . ?
C69 H69A 0.9500 . ?
C70 C71 1.313(8) . ?
C70 H70A 0.9500 . ?
C71 C72 1.397(7) . ?
C71 H71A 0.9500 . ?
C72 C73 1.365(7) . ?
C72 H72A 0.9500 . ?
C73 H73A 0.9500 . ?
N12 C74 1.307(7) . ?
N12 C75 1.375(6) . ?
C74 C76 1.427(7) . ?
C74 H74 0.9500 . ?
C75 C78 1.378(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.360(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.417(7) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
N13 C79 1.297(7) . ?
N13 C81 1.315(7) . ?
C79 C80 1.372(7) . ?
C79 H79 0.9500 . ?
C80 C82 1.358(7) . ?
C80 H80 0.9500 . ?
C81 C83 1.385(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.309(8) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
N14 C84 1.323(8) . ?
N14 C86 1.392(9) . ?
C84 C88 1.182(9) . ?
C84 H84 0.9500 . ?
C85 C87 1.394(12) . ?
C85 C86 1.506(11) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.232(12) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 N6 0.86(4) 1.85(4) 2.603(4) 146(4) . yes
N7 H7 N3 0.79(4) 1.92(4) 2.610(4) 147(4) . yes
