#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/61/7056191.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_7056191
loop_
_publ_author_name
'Wang, Baolong'
'Zhao, Huanqin'
'Wang, Liying'
'Sun, Junmin'
'Zhang, Yongfeng'
'Cao, Zhenzhu'
_publ_section_title
;
 Immortal Ring-Opening Polymerization of Lactides with Super High Monomer
 to Catalyst Ratios Initiated by Zirconium and Titanium Complexes
 Containing Multidentate Amino-bis(phenolate) Ligands
;
_journal_issue                   13
_journal_name_full               'New J. Chem.'
_journal_page_first              5669
_journal_page_last               5677
_journal_paper_doi               10.1039/C7NJ00483D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C74 H122 N4 O10 Ti2'
_chemical_formula_sum            'C74 H122 N4 O10 Ti2'
_chemical_formula_weight         1323.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1mpz6h
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-08 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                96.117(3)
_cell_angle_beta                 103.136(3)
_cell_angle_gamma                91.355(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4552(12)
_cell_length_b                   13.5618(12)
_cell_length_c                   25.287(2)
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      3.03
_cell_volume                     4462.5(7)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12688
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        23.235
_diffrn_reflns_theta_max         23.235
_diffrn_reflns_theta_min         2.805
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_correction_T_min  0.9561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         12688
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0588
_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)+(0.0854P)²+3.3709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9810
_reflns_number_total             12688
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj00483d2.cif
_cod_data_source_block           complex3
_cod_database_code               7056191
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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   0.956
_shelx_estimated_absorpt_t_max   0.978
#END Tags that were not found in dictionaries
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 0.04688(4) 0.79905(4) 0.20573(2) 0.03023(17) Uani 1 1 d . . . . .
Ti2 Ti 0.57342(4) 1.32375(4) 0.28322(2) 0.03271(17) Uani 1 1 d . . . . .
O1 O 0.21330(15) 0.86000(15) 0.25682(8) 0.0344(5) Uani 1 1 d . . . . .
O2 O -0.07194(16) 0.74175(16) 0.16861(10) 0.0421(6) Uani 1 1 d . . . . .
O3 O 0.11576(15) 0.78833(14) 0.14696(8) 0.0319(5) Uani 1 1 d . . . . .
O4 O 0.02765(15) 0.78824(14) 0.27735(9) 0.0326(5) Uani 1 1 d . . . . .
O5 O -0.27744(15) 0.34476(16) 0.25010(9) 0.0360(5) Uani 1 1 d . . . . .
O6 O 0.66492(16) 1.36050(16) 0.35235(9) 0.0362(5) Uani 1 1 d . . . . .
O7 O 0.52428(15) 1.25284(15) 0.21215(9) 0.0352(5) Uani 1 1 d . . . . .
O8 O 0.46299(16) 1.29842(16) 0.30764(10) 0.0451(6) Uani 1 1 d . . . . .
O9 O 0.55367(17) 1.44686(16) 0.26369(10) 0.0451(6) Uani 1 1 d . . . . .
O10 O 0.02509(18) 0.92864(16) 0.20587(10) 0.0441(6) Uani 1 1 d . . . . .
N1 N 0.12153(18) 0.64291(17) 0.22142(10) 0.0277(6) Uani 1 1 d . . . . .
N2 N -0.11007(19) 0.40190(18) 0.20479(11) 0.0343(6) Uani 1 1 d . . . . .
H2 H -0.1271 0.4704 0.1991 0.041 Uiso 1 1 calc R U . . .
N4 N 0.64215(17) 1.16395(18) 0.29933(10) 0.0303(6) Uani 1 1 d . . . . .
N3 N 0.40569(19) 0.95080(19) 0.31825(10) 0.0335(6) Uani 1 1 d . . . . .
H3 H 0.3909 1.0205 0.3145 0.040 Uiso 1 1 calc DR U . . .
C1 C -0.0192(3) 1.0144(3) 0.1884(2) 0.0676(13) Uani 1 1 d . . . . .
H1 H -0.0839 1.0018 0.1611 0.081 Uiso 1 1 calc R U . A 1
C2 C -0.032(3) 1.0759(19) 0.2477(12) 0.084(4) Uani 0.31(2) 1 d . U P B 1
H2A H -0.0623 1.1380 0.2409 0.126 Uiso 0.31(2) 1 calc R U P B 1
H2B H -0.0746 1.0367 0.2639 0.126 Uiso 0.31(2) 1 calc R U P B 1
H2C H 0.0342 1.0882 0.2722 0.126 Uiso 0.31(2) 1 calc R U P B 1
C2' C -0.0842(12) 1.0558(8) 0.2228(7) 0.084(4) Uani 0.69(2) 1 d . . P B 2
H2'1 H -0.1129 1.1148 0.2092 0.126 Uiso 0.69(2) 1 calc R U P B 2
H2'2 H -0.1381 1.0080 0.2225 0.126 Uiso 0.69(2) 1 calc R U P B 2
H2'3 H -0.0444 1.0719 0.2595 0.126 Uiso 0.69(2) 1 calc R U P B 2
C3 C 0.0524(4) 1.0807(3) 0.1728(2) 0.0896(17) Uani 1 1 d . . . . .
H3A H 0.0186 1.1388 0.1611 0.134 Uiso 1 1 calc R U . . .
H3B H 0.1085 1.0997 0.2035 0.134 Uiso 1 1 calc R U . . .
H3C H 0.0776 1.0473 0.1434 0.134 Uiso 1 1 calc R U . . .
C4 C -0.1652(3) 0.7154(3) 0.13000(16) 0.0477(9) Uani 1 1 d . . . . .
H4 H -0.1497 0.6935 0.0947 0.057 Uiso 1 1 calc R U . . .
C5 C -0.2293(3) 0.8050(3) 0.12352(19) 0.0643(12) Uani 1 1 d . . . . .
H5A H -0.2925 0.7869 0.0973 0.096 Uiso 1 1 calc R U . . .
H5B H -0.2433 0.8290 0.1581 0.096 Uiso 1 1 calc R U . . .
H5C H -0.1929 0.8562 0.1111 0.096 Uiso 1 1 calc R U . . .
C6 C -0.2200(3) 0.6303(3) 0.1473(2) 0.0693(13) Uani 1 1 d . . . . .
H6A H -0.2832 0.6128 0.1209 0.104 Uiso 1 1 calc R U . . .
H6B H -0.1778 0.5741 0.1495 0.104 Uiso 1 1 calc R U . . .
H6C H -0.2338 0.6498 0.1824 0.104 Uiso 1 1 calc R U . . .
C7 C 0.1276(2) 0.7112(2) 0.11051(12) 0.0288(7) Uani 1 1 d . . . . .
C8 C 0.1695(2) 0.6262(2) 0.13107(13) 0.0311(7) Uani 1 1 d . . . . .
C9 C 0.2052(2) 0.6282(2) 0.19178(13) 0.0310(7) Uani 1 1 d . . . . .
H9A H 0.2365 0.5661 0.1999 0.037 Uiso 1 1 calc R U . . .
H9B H 0.2572 0.6813 0.2053 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1689(2) 0.6417(2) 0.28109(12) 0.0315(7) Uani 1 1 d . . . . .
H10A H 0.2179 0.6978 0.2933 0.038 Uiso 1 1 calc R U . . .
H10B H 0.2060 0.5816 0.2859 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0924(2) 0.6464(2) 0.31646(12) 0.0301(7) Uani 1 1 d . . . . .
C12 C 0.0232(2) 0.7210(2) 0.31226(12) 0.0300(7) Uani 1 1 d . . . . .
C13 C -0.0495(2) 0.7271(2) 0.34494(14) 0.0373(8) Uani 1 1 d . . . . .
C14 C -0.0468(3) 0.6548(3) 0.38032(14) 0.0426(9) Uani 1 1 d . . . . .
H14 H -0.0944 0.6569 0.4019 0.051 Uiso 1 1 calc R U . . .
C15 C 0.0218(2) 0.5801(2) 0.38562(14) 0.0388(8) Uani 1 1 d . . . . .
C16 C 0.0915(2) 0.5773(2) 0.35303(13) 0.0345(8) Uani 1 1 d . . . . .
H16 H 0.1389 0.5282 0.3557 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0194(3) 0.5050(3) 0.42568(17) 0.0562(10) Uani 1 1 d . . . . .
H17A H -0.0341 0.5193 0.4444 0.084 Uiso 1 1 calc R U . . .
H17B H 0.0071 0.4394 0.4063 0.084 Uiso 1 1 calc R U . . .
H17C H 0.0839 0.5086 0.4518 0.084 Uiso 1 1 calc R U . . .
C18 C -0.1258(3) 0.8091(3) 0.34202(16) 0.0535(10) Uani 1 1 d . . . . .
C19 C -0.1956(4) 0.8012(4) 0.3818(2) 0.0857(17) Uani 1 1 d . . . . .
H19A H -0.2421 0.8540 0.3785 0.129 Uiso 1 1 calc R U . . .
H19B H -0.2335 0.7384 0.3731 0.129 Uiso 1 1 calc R U . . .
H19C H -0.1548 0.8061 0.4185 0.129 Uiso 1 1 calc R U . . .
C20 C -0.1940(3) 0.8037(4) 0.28434(18) 0.0683(13) Uani 1 1 d . . . . .
H20A H -0.2416 0.8555 0.2830 0.102 Uiso 1 1 calc R U . . .
H20B H -0.1525 0.8118 0.2587 0.102 Uiso 1 1 calc R U . . .
H20C H -0.2308 0.7404 0.2751 0.102 Uiso 1 1 calc R U . . .
C21 C -0.0674(4) 0.9116(3) 0.35675(19) 0.0733(13) Uani 1 1 d . . . . .
H21A H -0.1155 0.9630 0.3549 0.110 Uiso 1 1 calc R U . . .
H21B H -0.0252 0.9157 0.3931 0.110 Uiso 1 1 calc R U . . .
H21C H -0.0253 0.9197 0.3314 0.110 Uiso 1 1 calc R U . . .
C22 C 0.0403(2) 0.5615(2) 0.20235(13) 0.0294(7) Uani 1 1 d . . . . .
H22A H 0.0126 0.5633 0.1636 0.035 Uiso 1 1 calc R U . . .
H22B H -0.0144 0.5762 0.2207 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0707(2) 0.4566(2) 0.21089(14) 0.0361(8) Uani 1 1 d . . . . .
H23A H 0.0925 0.4514 0.2497 0.043 Uiso 1 1 calc R U . . .
H23B H 0.1278 0.4414 0.1944 0.043 Uiso 1 1 calc R U . . .
C24 C -0.0181(3) 0.3821(2) 0.18560(15) 0.0416(8) Uani 1 1 d . . . . .
H24A H -0.0336 0.3820 0.1462 0.050 Uiso 1 1 calc R U . . .
H24B H 0.0029 0.3163 0.1936 0.050 Uiso 1 1 calc R U . . .
C25 C -0.0981(2) 0.3927(3) 0.26256(13) 0.0392(8) Uani 1 1 d . . . . .
H25A H -0.0438 0.4390 0.2836 0.047 Uiso 1 1 calc R U . . .
H25B H -0.0783 0.3261 0.2695 0.047 Uiso 1 1 calc R U . . .
C26 C -0.1950(2) 0.4131(3) 0.28098(14) 0.0413(8) Uani 1 1 d . . . . .
H26A H -0.1843 0.4061 0.3196 0.050 Uiso 1 1 calc R U . . .
H26B H -0.2132 0.4808 0.2758 0.050 Uiso 1 1 calc R U . . .
C27 C 0.7012(2) 1.3197(2) 0.39885(13) 0.0346(8) Uani 1 1 d . . . . .
C28 C 0.7386(2) 1.2247(2) 0.39488(13) 0.0360(8) Uani 1 1 d . . . . .
C29 C 0.7737(3) 1.1780(3) 0.44137(15) 0.0492(10) Uani 1 1 d . . . . .
H29 H 0.7960 1.1137 0.4379 0.059 Uiso 1 1 calc R U . . .
C30 C 0.7758(3) 1.2259(3) 0.49265(15) 0.0545(10) Uani 1 1 d . . . . .
C31 C 0.8141(4) 1.1762(3) 0.54402(18) 0.0851(16) Uani 1 1 d . . . . .
H31A H 0.8339 1.1105 0.5342 0.128 Uiso 1 1 calc R U . . .
H31B H 0.8719 1.2143 0.5670 0.128 Uiso 1 1 calc R U . . .
H31C H 0.7606 1.1724 0.5633 0.128 Uiso 1 1 calc R U . . .
C32 C 0.7427(3) 1.3216(3) 0.49602(15) 0.0509(10) Uani 1 1 d . . . . .
H32 H 0.7458 1.3544 0.5306 0.061 Uiso 1 1 calc R U . . .
C33 C 0.7050(2) 1.3720(3) 0.45110(14) 0.0389(8) Uani 1 1 d . . . . .
C34 C 0.6695(2) 1.4777(3) 0.45714(14) 0.0437(9) Uani 1 1 d . . . . .
C35 C 0.7312(3) 1.5470(3) 0.43164(16) 0.0506(9) Uani 1 1 d . . . . .
H35A H 0.7078 1.6131 0.4358 0.076 Uiso 1 1 calc R U . . .
H35B H 0.8022 1.5469 0.4496 0.076 Uiso 1 1 calc R U . . .
H35C H 0.7224 1.5246 0.3935 0.076 Uiso 1 1 calc R U . . .
C36 C 0.6839(3) 1.5193(3) 0.51791(16) 0.0579(11) Uani 1 1 d . . . . .
H36A H 0.6460 1.4774 0.5354 0.087 Uiso 1 1 calc R U . . .
H36B H 0.7551 1.5212 0.5358 0.087 Uiso 1 1 calc R U . . .
H36C H 0.6596 1.5853 0.5203 0.087 Uiso 1 1 calc R U . . .
C37 C 0.5558(3) 1.4785(3) 0.42997(17) 0.0600(11) Uani 1 1 d . . . . .
H37A H 0.5178 1.4347 0.4463 0.090 Uiso 1 1 calc R U . . .
H37B H 0.5330 1.5447 0.4349 0.090 Uiso 1 1 calc R U . . .
H37C H 0.5453 1.4568 0.3916 0.090 Uiso 1 1 calc R U . . .
C38 C 0.7437(2) 1.1767(2) 0.33925(14) 0.0376(8) Uani 1 1 d . . . . .
H38A H 0.7896 1.2169 0.3248 0.045 Uiso 1 1 calc R U . . .
H38B H 0.7723 1.1121 0.3429 0.045 Uiso 1 1 calc R U . . .
C39 C 0.6629(2) 1.1136(2) 0.24765(13) 0.0349(8) Uani 1 1 d . . . . .
H39A H 0.6994 1.0541 0.2556 0.042 Uiso 1 1 calc R U . . .
H39B H 0.7067 1.1575 0.2339 0.042 Uiso 1 1 calc R U . . .
C40 C 0.5672(2) 1.0858(2) 0.20406(12) 0.0314(7) Uani 1 1 d . . . . .
C41 C 0.5009(2) 1.1591(2) 0.18786(13) 0.0316(7) Uani 1 1 d . . . . .
C42 C 0.4108(2) 1.1356(2) 0.14580(13) 0.0343(8) Uani 1 1 d . . . . .
C43 C 0.3931(3) 1.0351(2) 0.12444(13) 0.0381(8) Uani 1 1 d . . . . .
H43 H 0.3335 1.0174 0.0978 0.046 Uiso 1 1 calc R U . . .
C44 C 0.4579(3) 0.9609(2) 0.14008(13) 0.0393(8) Uani 1 1 d . . . . .
C45 C 0.4339(3) 0.8537(3) 0.11649(15) 0.0520(10) Uani 1 1 d . . . . .
H45A H 0.4883 0.8139 0.1326 0.078 Uiso 1 1 calc R U . . .
H45B H 0.3711 0.8310 0.1242 0.078 Uiso 1 1 calc R U . . .
H45C H 0.4270 0.8480 0.0776 0.078 Uiso 1 1 calc R U . . .
C46 C 0.5464(3) 0.9876(2) 0.17994(13) 0.0375(8) Uani 1 1 d . . . . .
H46 H 0.5926 0.9396 0.1908 0.045 Uiso 1 1 calc R U . . .
C47 C 0.3416(2) 1.2166(2) 0.12363(14) 0.0396(8) Uani 1 1 d . . . . .
C48 C 0.2957(3) 1.2693(3) 0.16816(15) 0.0505(10) Uani 1 1 d . . . . .
H48A H 0.2526 1.3199 0.1533 0.076 Uiso 1 1 calc R U . . .
H48B H 0.2561 1.2222 0.1816 0.076 Uiso 1 1 calc R U . . .
H48C H 0.3497 1.2992 0.1976 0.076 Uiso 1 1 calc R U . . .
C49 C 0.2510(3) 1.1749(3) 0.07659(16) 0.0553(10) Uani 1 1 d . . . . .
H49A H 0.2098 1.2283 0.0640 0.083 Uiso 1 1 calc R U . . .
H49B H 0.2766 1.1427 0.0470 0.083 Uiso 1 1 calc R U . . .
H49C H 0.2104 1.1279 0.0895 0.083 Uiso 1 1 calc R U . . .
C50 C 0.4035(3) 1.2912(3) 0.10063(16) 0.0560(10) Uani 1 1 d . . . . .
H50A H 0.3602 1.3423 0.0866 0.084 Uiso 1 1 calc R U . . .
H50B H 0.4593 1.3205 0.1292 0.084 Uiso 1 1 calc R U . . .
H50C H 0.4297 1.2575 0.0717 0.084 Uiso 1 1 calc R U . . .
C51 C 0.5665(2) 1.1049(2) 0.31916(13) 0.0316(7) Uani 1 1 d . . . . .
H51A H 0.5019 1.1025 0.2925 0.038 Uiso 1 1 calc R U . . .
H51B H 0.5566 1.1405 0.3528 0.038 Uiso 1 1 calc R U . . .
C52 C 0.5912(2) 0.9991(2) 0.32996(14) 0.0390(8) Uani 1 1 d . . . . .
H52A H 0.6563 0.9998 0.3561 0.047 Uiso 1 1 calc R U . . .
H52B H 0.5976 0.9612 0.2962 0.047 Uiso 1 1 calc R U . . .
C53 C 0.5091(2) 0.9485(2) 0.35204(14) 0.0401(8) Uani 1 1 d . . . . .
H53A H 0.5256 0.8798 0.3553 0.048 Uiso 1 1 calc R U . . .
H53B H 0.5106 0.9805 0.3884 0.048 Uiso 1 1 calc R U . . .
C54 C 0.3307(3) 0.9095(3) 0.34427(14) 0.0439(9) Uani 1 1 d . . . . .
H54A H 0.3362 0.9462 0.3800 0.053 Uiso 1 1 calc R U . . .
H54B H 0.3450 0.8410 0.3495 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2236(3) 0.9139(3) 0.31045(14) 0.0432(9) Uani 1 1 d . . . . .
H55A H 0.1756 0.8854 0.3287 0.052 Uiso 1 1 calc R U . . .
H55B H 0.2077 0.9826 0.3068 0.052 Uiso 1 1 calc R U . . .
C56 C 0.2854(2) 0.9047(3) 0.23082(13) 0.0387(8) Uani 1 1 d . . . . .
H56A H 0.2702 0.9736 0.2273 0.046 Uiso 1 1 calc R U . . .
H56B H 0.2789 0.8705 0.1944 0.046 Uiso 1 1 calc R U . . .
C57 C 0.3930(2) 0.8990(3) 0.26382(13) 0.0380(8) Uani 1 1 d . . . . .
H57A H 0.4086 0.8300 0.2664 0.046 Uiso 1 1 calc R U . . .
H57B H 0.4404 0.9283 0.2455 0.046 Uiso 1 1 calc R U . . .
C58 C 0.3814(3) 1.2957(3) 0.33364(17) 0.0501(10) Uani 1 1 d . . . . .
H58 H 0.4109 1.2968 0.3729 0.060 Uiso 1 1 calc R U . . .
C59 C 0.3149(3) 1.2030(3) 0.3157(2) 0.0727(13) Uani 1 1 d . . . . .
H59A H 0.2458 1.2200 0.3015 0.109 Uiso 1 1 calc R U . . .
H59B H 0.3173 1.1663 0.3464 0.109 Uiso 1 1 calc R U . . .
H59C H 0.3387 1.1632 0.2878 0.109 Uiso 1 1 calc DR U . . .
C60 C 0.3210(3) 1.3870(3) 0.32595(19) 0.0622(11) Uani 1 1 d . . . . .
H60A H 0.2656 1.3841 0.3439 0.093 Uiso 1 1 calc R U . . .
H60B H 0.3646 1.4449 0.3414 0.093 Uiso 1 1 calc R U . . .
H60C H 0.2944 1.3903 0.2876 0.093 Uiso 1 1 calc R U . . .
C61 C 0.500(3) 1.538(3) 0.2560(5) 0.086(15) Uani 0.279(11) 1 d D . P C 1
H61 H 0.4352 1.5382 0.2676 0.104 Uiso 0.279(11) 1 calc R U P C 1
C62 C 0.578(2) 1.6192(13) 0.2885(10) 0.091(3) Uani 0.279(11) 1 d D . P C 1
H62A H 0.5482 1.6829 0.2857 0.137 Uiso 0.279(11) 1 calc R U P C 1
H62B H 0.5956 1.6074 0.3261 0.137 Uiso 0.279(11) 1 calc R U P C 1
H62C H 0.6376 1.6182 0.2740 0.137 Uiso 0.279(11) 1 calc R U P C 1
C61' C 0.4875(9) 1.5206(8) 0.2506(3) 0.047(3) Uani 0.721(11) 1 d D . P C 2
H61' H 0.4190 1.4910 0.2474 0.056 Uiso 0.721(11) 1 calc R U P C 2
C62' C 0.5021(8) 1.6063(5) 0.2962(3) 0.091(3) Uani 0.721(11) 1 d D . P C 2
H62D H 0.5614 1.6468 0.2959 0.137 Uiso 0.721(11) 1 calc R U P C 2
H62E H 0.5112 1.5804 0.3308 0.137 Uiso 0.721(11) 1 calc R U P C 2
H62F H 0.4430 1.6455 0.2907 0.137 Uiso 0.721(11) 1 calc R U P C 2
C63 C 0.4877(4) 1.5538(4) 0.19617(19) 0.0824(15) Uani 1 1 d D . . . .
H63A H 0.4526 1.6135 0.1891 0.124 Uiso 1 1 calc R U . C 1
H63B H 0.5539 1.5593 0.1881 0.124 Uiso 1 1 calc R U . C 1
H63C H 0.4489 1.4982 0.1735 0.124 Uiso 1 1 calc R U . C 1
C64 C -0.2919(3) 0.3572(3) 0.19300(14) 0.0438(9) Uani 1 1 d . . . . .
H64A H -0.3110 0.4245 0.1874 0.053 Uiso 1 1 calc R U . . .
H64B H -0.3469 0.3120 0.1717 0.053 Uiso 1 1 calc R U . . .
C65 C -0.1959(3) 0.3371(3) 0.17396(14) 0.0435(9) Uani 1 1 d . . . . .
H65A H -0.1794 0.2685 0.1776 0.052 Uiso 1 1 calc R U . . .
H65B H -0.2073 0.3462 0.1356 0.052 Uiso 1 1 calc R U . . .
C66 C 0.1806(2) 0.5436(2) 0.09560(14) 0.0372(8) Uani 1 1 d . . . . .
H66 H 0.2087 0.4874 0.1098 0.045 Uiso 1 1 calc R U . . .
C67 C 0.1507(3) 0.5438(2) 0.03978(14) 0.0411(8) Uani 1 1 d . . . . .
C68 C 0.1593(3) 0.4537(3) 0.00033(16) 0.0576(10) Uani 1 1 d . . . . .
H68A H 0.1347 0.4686 -0.0365 0.086 Uiso 1 1 calc R U . . .
H68B H 0.2295 0.4368 0.0057 0.086 Uiso 1 1 calc R U . . .
H68C H 0.1191 0.3988 0.0068 0.086 Uiso 1 1 calc R U . . .
C69 C 0.1132(2) 0.6306(3) 0.02015(14) 0.0397(8) Uani 1 1 d . . . . .
H69 H 0.0951 0.6318 -0.0175 0.048 Uiso 1 1 calc R U . . .
C70 C 0.1011(2) 0.7162(2) 0.05353(13) 0.0327(7) Uani 1 1 d . . . . .
C71 C 0.0638(2) 0.8120(2) 0.02905(13) 0.0376(8) Uani 1 1 d . . . . .
C72 C 0.0429(3) 0.8000(3) -0.03357(14) 0.0496(9) Uani 1 1 d . . . . .
H72A H 0.1038 0.7805 -0.0448 0.074 Uiso 1 1 calc R U . . .
H72B H -0.0108 0.7499 -0.0483 0.074 Uiso 1 1 calc R U . . .
H72C H 0.0227 0.8619 -0.0468 0.074 Uiso 1 1 calc R U . . .
C73 C 0.1478(3) 0.8955(3) 0.05033(15) 0.0497(9) Uani 1 1 d . . . . .
H73A H 0.2094 0.8760 0.0400 0.075 Uiso 1 1 calc R U . . .
H73B H 0.1257 0.9551 0.0348 0.075 Uiso 1 1 calc R U . . .
H73C H 0.1603 0.9074 0.0894 0.075 Uiso 1 1 calc R U . . .
C74 C -0.0348(3) 0.8430(3) 0.04552(14) 0.0446(9) Uani 1 1 d . . . . .
H74A H -0.0235 0.8510 0.0846 0.067 Uiso 1 1 calc R U . . .
H74B H -0.0547 0.9047 0.0318 0.067 Uiso 1 1 calc R U . . .
H74C H -0.0881 0.7927 0.0304 0.067 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'
O O 0.0106 0.0060 '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'
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
O2 Ti1 O10 103.20(11) . .
O2 Ti1 O4 97.55(10) . .
O10 Ti1 O4 96.46(10) . .
O2 Ti1 O3 97.47(10) . .
O10 Ti1 O3 96.59(10) . .
O4 Ti1 O3 157.28(9) . .
O2 Ti1 O1 174.25(9) . .
O10 Ti1 O1 82.55(9) . .
O4 Ti1 O1 81.60(8) . .
O3 Ti1 O1 81.74(8) . .
O2 Ti1 N1 92.90(9) . .
O10 Ti1 N1 163.86(10) . .
O4 Ti1 N1 80.13(8) . .
O3 Ti1 N1 82.18(8) . .
O1 Ti1 N1 81.35(8) . .
O8 Ti2 O9 102.38(11) . .
O8 Ti2 O6 97.57(10) . .
O9 Ti2 O6 97.45(10) . .
O8 Ti2 O7 95.98(10) . .
O9 Ti2 O7 97.28(10) . .
O6 Ti2 O7 157.34(9) . .
O8 Ti2 O5 175.76(9) . 1_665
O9 Ti2 O5 81.67(9) . 1_665
O6 Ti2 O5 83.05(8) . 1_665
O7 Ti2 O5 82.16(8) . 1_665
O8 Ti2 N4 93.77(9) . .
O9 Ti2 N4 163.83(10) . .
O6 Ti2 N4 80.95(9) . .
O7 Ti2 N4 80.10(9) . .
O5 Ti2 N4 82.17(8) 1_665 .
C56 O1 C55 108.0(2) . .
C56 O1 Ti1 121.28(17) . .
C55 O1 Ti1 118.91(17) . .
C4 O2 Ti1 165.0(2) . .
C7 O3 Ti1 132.66(18) . .
C12 O4 Ti1 141.60(19) . .
C64 O5 C26 108.4(2) . .
C64 O5 Ti2 116.86(17) . 1_445
C26 O5 Ti2 119.69(18) . 1_445
C27 O6 Ti2 138.0(2) . .
C41 O7 Ti2 140.2(2) . .
C58 O8 Ti2 168.9(2) . .
C61' O9 Ti2 148.4(5) . .
C61 O9 Ti2 156.2(12) . .
C1 O10 Ti1 158.2(3) . .
C9 N1 C22 110.6(2) . .
C9 N1 C10 106.9(2) . .
C22 N1 C10 110.0(2) . .
C9 N1 Ti1 110.04(17) . .
C22 N1 Ti1 109.00(16) . .
C10 N1 Ti1 110.25(17) . .
C24 N2 C25 113.2(3) . .
C24 N2 C65 111.5(3) . .
C25 N2 C65 108.7(2) . .
C24 N2 H2 107.7 . .
C25 N2 H2 107.7 . .
C65 N2 H2 107.7 . .
C51 N4 C38 112.1(2) . .
C51 N4 C39 111.5(2) . .
C38 N4 C39 105.4(2) . .
C51 N4 Ti2 107.92(17) . .
C38 N4 Ti2 110.27(18) . .
C39 N4 Ti2 109.59(18) . .
C57 N3 C54 108.9(2) . .
C57 N3 C53 113.4(3) . .
C54 N3 C53 111.1(2) . .
C57 N3 H3 107.7 . .
C54 N3 H3 107.7 . .
C53 N3 H3 107.7 . .
O10 C1 C2' 112.5(5) . .
O10 C1 C3 112.4(4) . .
C2' C1 C3 118.6(6) . .
O10 C1 C2 101.5(9) . .
C3 C1 C2 101.3(11) . .
O10 C1 H1 113.5 . .
C3 C1 H1 113.5 . .
C2 C1 H1 113.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C2' H2'1 109.5 . .
C1 C2' H2'2 109.5 . .
H2'1 C2' H2'2 109.5 . .
C1 C2' H2'3 109.5 . .
H2'1 C2' H2'3 109.5 . .
H2'2 C2' H2'3 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O2 C4 C5 109.7(3) . .
O2 C4 C6 109.9(3) . .
C5 C4 C6 112.2(3) . .
O2 C4 H4 108.3 . .
C5 C4 H4 108.3 . .
C6 C4 H4 108.3 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O3 C7 C8 117.7(3) . .
O3 C7 C70 122.0(3) . .
C8 C7 C70 120.3(3) . .
C66 C8 C7 120.2(3) . .
C66 C8 C9 121.6(3) . .
C7 C8 C9 118.1(3) . .
N1 C9 C8 113.4(2) . .
N1 C9 H9A 108.9 . .
C8 C9 H9A 108.9 . .
N1 C9 H9B 108.9 . .
C8 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
N1 C10 C11 113.6(2) . .
N1 C10 H10A 108.8 . .
C11 C10 H10A 108.8 . .
N1 C10 H10B 108.8 . .
C11 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C16 C11 C12 120.3(3) . .
C16 C11 C10 120.4(3) . .
C12 C11 C10 119.2(3) . .
O4 C12 C11 118.8(3) . .
O4 C12 C13 120.8(3) . .
C11 C12 C13 120.4(3) . .
C14 C13 C12 116.3(3) . .
C14 C13 C18 121.9(3) . .
C12 C13 C18 121.8(3) . .
C15 C14 C13 124.5(3) . .
C15 C14 H14 117.7 . .
C13 C14 H14 117.7 . .
C16 C15 C14 117.2(3) . .
C16 C15 C17 122.1(3) . .
C14 C15 C17 120.8(3) . .
C15 C16 C11 121.3(3) . .
C15 C16 H16 119.3 . .
C11 C16 H16 119.3 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 C20 110.2(3) . .
C13 C18 C19 112.4(3) . .
C20 C18 C19 107.6(4) . .
C13 C18 C21 109.6(3) . .
C20 C18 C21 109.2(3) . .
C19 C18 C21 107.8(4) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N1 C22 C23 117.5(2) . .
N1 C22 H22A 107.9 . .
C23 C22 H22A 107.9 . .
N1 C22 H22B 107.9 . .
C23 C22 H22B 107.9 . .
H22A C22 H22B 107.2 . .
C22 C23 C24 111.0(3) . .
C22 C23 H23A 109.4 . .
C24 C23 H23A 109.4 . .
C22 C23 H23B 109.4 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
N2 C24 C23 114.0(3) . .
N2 C24 H24A 108.8 . .
C23 C24 H24A 108.8 . .
N2 C24 H24B 108.8 . .
C23 C24 H24B 108.8 . .
H24A C24 H24B 107.6 . .
N2 C25 C26 111.8(3) . .
N2 C25 H25A 109.3 . .
C26 C25 H25A 109.3 . .
N2 C25 H25B 109.3 . .
C26 C25 H25B 109.3 . .
H25A C25 H25B 107.9 . .
O5 C26 C25 110.4(3) . .
O5 C26 H26A 109.6 . .
C25 C26 H26A 109.6 . .
O5 C26 H26B 109.6 . .
C25 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
O6 C27 C28 118.4(3) . .
O6 C27 C33 121.7(3) . .
C28 C27 C33 119.9(3) . .
C29 C28 C27 120.7(3) . .
C29 C28 C38 121.2(3) . .
C27 C28 C38 118.1(3) . .
C30 C29 C28 120.7(4) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C32 C30 C29 117.9(3) . .
C32 C30 C31 120.6(4) . .
C29 C30 C31 121.5(4) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 C33 124.3(4) . .
C30 C32 H32 117.8 . .
C33 C32 H32 117.8 . .
C32 C33 C27 116.4(3) . .
C32 C33 C34 122.2(3) . .
C27 C33 C34 121.4(3) . .
C35 C34 C33 110.7(3) . .
C35 C34 C37 110.3(3) . .
C33 C34 C37 109.5(3) . .
C35 C34 C36 107.0(3) . .
C33 C34 C36 111.6(3) . .
C37 C34 C36 107.7(3) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N4 C38 C28 113.6(3) . .
N4 C38 H38A 108.8 . .
C28 C38 H38A 108.8 . .
N4 C38 H38B 108.8 . .
C28 C38 H38B 108.8 . .
H38A C38 H38B 107.7 . .
N4 C39 C40 112.9(2) . .
N4 C39 H39A 109.0 . .
C40 C39 H39A 109.0 . .
N4 C39 H39B 109.0 . .
C40 C39 H39B 109.0 . .
H39A C39 H39B 107.8 . .
C41 C40 C46 120.8(3) . .
C41 C40 C39 118.9(3) . .
C46 C40 C39 120.3(3) . .
O7 C41 C40 118.7(3) . .
O7 C41 C42 121.1(3) . .
C40 C41 C42 120.3(3) . .
C43 C42 C41 116.0(3) . .
C43 C42 C47 122.7(3) . .
C41 C42 C47 121.2(3) . .
C44 C43 C42 124.7(3) . .
C44 C43 H43 117.7 . .
C42 C43 H43 117.7 . .
C43 C44 C46 117.4(3) . .
C43 C44 C45 122.3(3) . .
C46 C44 C45 120.2(3) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 C40 120.8(3) . .
C44 C46 H46 119.6 . .
C40 C46 H46 119.6 . .
C42 C47 C48 110.9(3) . .
C42 C47 C50 109.3(3) . .
C48 C47 C50 110.3(3) . .
C42 C47 C49 112.4(3) . .
C48 C47 C49 106.7(3) . .
C50 C47 C49 107.1(3) . .
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 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N4 C51 C52 117.6(2) . .
N4 C51 H51A 107.9 . .
C52 C51 H51A 107.9 . .
N4 C51 H51B 107.9 . .
C52 C51 H51B 107.9 . .
H51A C51 H51B 107.2 . .
C51 C52 C53 112.1(3) . .
C51 C52 H52A 109.2 . .
C53 C52 H52A 109.2 . .
C51 C52 H52B 109.2 . .
C53 C52 H52B 109.2 . .
H52A C52 H52B 107.9 . .
N3 C53 C52 114.2(3) . .
N3 C53 H53A 108.7 . .
C52 C53 H53A 108.7 . .
N3 C53 H53B 108.7 . .
C52 C53 H53B 108.7 . .
H53A C53 H53B 107.6 . .
N3 C54 C55 111.5(3) . .
N3 C54 H54A 109.3 . .
C55 C54 H54A 109.3 . .
N3 C54 H54B 109.3 . .
C55 C54 H54B 109.3 . .
H54A C54 H54B 108.0 . .
O1 C55 C54 110.5(3) . .
O1 C55 H55A 109.6 . .
C54 C55 H55A 109.6 . .
O1 C55 H55B 109.6 . .
C54 C55 H55B 109.6 . .
H55A C55 H55B 108.1 . .
O1 C56 C57 110.5(3) . .
O1 C56 H56A 109.5 . .
C57 C56 H56A 109.5 . .
O1 C56 H56B 109.5 . .
C57 C56 H56B 109.5 . .
H56A C56 H56B 108.1 . .
N3 C57 C56 111.0(3) . .
N3 C57 H57A 109.4 . .
C56 C57 H57A 109.4 . .
N3 C57 H57B 109.4 . .
C56 C57 H57B 109.4 . .
H57A C57 H57B 108.0 . .
O8 C58 C59 112.6(3) . .
O8 C58 C60 110.4(3) . .
C59 C58 C60 111.7(3) . .
O8 C58 H58 107.3 . .
C59 C58 H58 107.3 . .
C60 C58 H58 107.3 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O9 C61 C63 106(2) . .
O9 C61 C62 104(2) . .
C63 C61 C62 105.9(15) . .
O9 C61 H61 113.3 . .
C63 C61 H61 113.3 . .
C62 C61 H61 113.3 . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O9 C61' C63 112.9(7) . .
O9 C61' C62' 112.3(7) . .
C63 C61' C62' 113.0(8) . .
O9 C61' H61' 106.0 . .
C63 C61' H61' 106.0 . .
C62' C61' H61' 106.0 . .
C61' C62' H62D 109.5 . .
C61' C62' H62E 109.5 . .
H62D C62' H62E 109.5 . .
C61' C62' H62F 109.5 . .
H62D C62' H62F 109.5 . .
H62E C62' H62F 109.5 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O5 C64 C65 110.6(3) . .
O5 C64 H64A 109.5 . .
C65 C64 H64A 109.5 . .
O5 C64 H64B 109.5 . .
C65 C64 H64B 109.5 . .
H64A C64 H64B 108.1 . .
N2 C65 C64 112.2(3) . .
N2 C65 H65A 109.2 . .
C64 C65 H65A 109.2 . .
N2 C65 H65B 109.2 . .
C64 C65 H65B 109.2 . .
H65A C65 H65B 107.9 . .
C67 C66 C8 121.1(3) . .
C67 C66 H66 119.4 . .
C8 C66 H66 119.4 . .
C66 C67 C69 117.7(3) . .
C66 C67 C68 122.1(3) . .
C69 C67 C68 120.2(3) . .
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 . .
C67 C69 C70 123.9(3) . .
C67 C69 H69 118.0 . .
C70 C69 H69 118.0 . .
C69 C70 C7 116.6(3) . .
C69 C70 C71 121.3(3) . .
C7 C70 C71 122.1(3) . .
C74 C71 C72 108.1(3) . .
C74 C71 C70 110.6(3) . .
C72 C71 C70 112.4(3) . .
C74 C71 C73 109.6(3) . .
C72 C71 C73 107.2(3) . .
C70 C71 C73 108.8(3) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C71 C74 H74A 109.5 . .
C71 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C71 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O2 1.773(2) .
Ti1 O10 1.788(2) .
Ti1 O4 1.907(2) .
Ti1 O3 1.917(2) .
Ti1 O1 2.395(2) .
Ti1 N1 2.398(2) .
Ti2 O8 1.774(2) .
Ti2 O9 1.800(2) .
Ti2 O6 1.904(2) .
Ti2 O7 1.911(2) .
Ti2 O5 2.366(2) 1_665
Ti2 N4 2.414(3) .
O1 C56 1.445(4) .
O1 C55 1.446(4) .
O2 C4 1.415(4) .
O3 C7 1.356(4) .
O4 C12 1.344(4) .
O5 C64 1.441(4) .
O5 C26 1.451(4) .
O5 Ti2 2.366(2) 1_445
O6 C27 1.348(4) .
O7 C41 1.349(4) .
O8 C58 1.403(4) .
O9 C61' 1.371(13) .
O9 C61 1.46(5) .
O10 C1 1.388(4) .
N1 C9 1.494(4) .
N1 C22 1.495(4) .
N1 C10 1.501(4) .
N2 C24 1.450(4) .
N2 C25 1.452(4) .
N2 C65 1.453(4) .
N2 H2 0.9800 .
N4 C51 1.485(4) .
N4 C38 1.497(4) .
N4 C39 1.496(4) .
N3 C57 1.448(4) .
N3 C54 1.456(4) .
N3 C53 1.461(4) .
N3 H3 0.9800 .
C1 C2' 1.448(10) .
C1 C3 1.449(6) .
C1 C2 1.68(3) .
C1 H1 0.9800 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C2' H2'1 0.9600 .
C2' H2'2 0.9600 .
C2' H2'3 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C5 1.508(5) .
C4 C6 1.511(5) .
C4 H4 0.9800 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.394(4) .
C7 C70 1.413(4) .
C8 C66 1.391(4) .
C8 C9 1.498(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.508(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C16 1.386(4) .
C11 C12 1.388(4) .
C12 C13 1.415(4) .
C13 C14 1.391(5) .
C13 C18 1.528(5) .
C14 C15 1.383(5) .
C14 H14 0.9300 .
C15 C16 1.381(5) .
C15 C17 1.516(5) .
C16 H16 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C20 1.530(6) .
C18 C19 1.533(5) .
C18 C21 1.547(6) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.513(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.522(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.503(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.396(5) .
C27 C33 1.421(5) .
C28 C29 1.389(5) .
C28 C38 1.503(5) .
C29 C30 1.381(5) .
C29 H29 0.9300 .
C30 C32 1.382(5) .
C30 C31 1.519(5) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.391(5) .
C32 H32 0.9300 .
C33 C34 1.525(5) .
C34 C35 1.524(5) .
C34 C37 1.529(5) .
C34 C36 1.547(5) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.503(4) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.383(4) .
C40 C46 1.399(4) .
C41 C42 1.424(4) .
C42 C43 1.405(5) .
C42 C47 1.526(5) .
C43 C44 1.378(5) .
C43 H43 0.9300 .
C44 C46 1.387(5) .
C44 C45 1.509(5) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46 0.9300 .
C47 C48 1.525(5) .
C47 C50 1.537(5) .
C47 C49 1.544(5) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 C52 1.520(4) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.526(5) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.505(5) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.506(4) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.492(5) .
C58 C60 1.503(5) .
C58 H58 0.9800 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C63 1.522(10) .
C61 C62 1.526(10) .
C61 H61 0.9800 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C61' C63 1.494(7) .
C61' C62' 1.523(8) .
C61' H61' 0.9800 .
C62' H62D 0.9600 .
C62' H62E 0.9600 .
C62' H62F 0.9600 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 C65 1.499(5) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.377(5) .
C66 H66 0.9300 .
C67 C69 1.387(5) .
C67 C68 1.517(5) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 C70 1.396(4) .
C69 H69 0.9300 .
C70 C71 1.544(5) .
C71 C74 1.533(5) .
C71 C72 1.534(5) .
C71 C73 1.544(5) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
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
C10 H10A O1 0.97 2.47 3.157(4) 127.5 .
C26 H26A O6 0.97 2.45 3.013(4) 116.8 1_445
C39 H39B O5 0.97 2.53 3.208(4) 127.3 1_665
C55 H55A O4 0.97 2.39 3.006(4) 120.8 .
C56 H56B O3 0.97 2.43 3.019(4) 118.7 .
C64 H64B O7 0.97 2.37 2.980(4) 120.5 1_445
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 0.000 0.500 611 28 ' '
2 0.500 0.945 1.000 450 24 ' '
3 0.382 0.250 0.799 8 0 ' '
4 0.618 0.750 0.201 8 0 ' '
