#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:10:05 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179778 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/74/7007474.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_7007474
loop_
_publ_author_name
'Peri, Dani'
'Alexander, Jacob S.'
'Tshuva, Edit Y.'
'Melman, Artem'
_publ_section_title
;
 Distinctive structural features of hydroxyamino-1,3,5-triazine ligands
 leading to enhanced hydrolytic stability of their titanium complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4169
_journal_page_last               4172
_journal_paper_doi               10.1039/b606072b
_journal_year                    2006
_chemical_formula_moiety         'C34 H56 N12 O4 Ti, 2(C4 H10 O)'
_chemical_formula_sum            'C42 H76 N12 O6 Ti'
_chemical_formula_weight         893.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.126(2)
_cell_angle_beta                 80.599(2)
_cell_angle_gamma                66.344(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9542(12)
_cell_length_b                   12.6502(12)
_cell_length_c                   17.5705(17)
_cell_measurement_temperature    100(1)
_cell_volume                     2378.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.1232
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13465
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0803P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2024
_reflns_number_gt                6170
_reflns_number_total             9135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606072b.txt
_cod_data_source_block           danip1m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007474
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7076(4) 0.7627(4) 0.4575(2) 0.0145(9) Uani 1 1 d . . .
C2 C 0.7677(4) 0.5743(4) 0.5087(2) 0.0157(9) Uani 1 1 d . . .
C3 C 0.6785(4) 0.6321(4) 0.3968(2) 0.0143(9) Uani 1 1 d . . .
C4 C 0.6857(4) 0.9353(4) 0.5142(2) 0.0189(10) Uani 1 1 d . . .
H4A H 0.6011 0.9708 0.5374 0.028 Uiso 1 1 calc R . .
H4B H 0.7182 0.9961 0.4940 0.028 Uiso 1 1 calc R . .
H4C H 0.7364 0.8795 0.5539 0.028 Uiso 1 1 calc R . .
C5 C 0.6184(4) 0.5259(4) 0.3155(3) 0.0210(10) Uani 1 1 d . . .
H5A H 0.6553 0.4580 0.3539 0.031 Uiso 1 1 calc R . .
H5B H 0.6610 0.5107 0.2638 0.031 Uiso 1 1 calc R . .
H5C H 0.5315 0.5405 0.3153 0.031 Uiso 1 1 calc R . .
C6 C 0.8550(4) 0.5156(4) 0.6346(2) 0.0233(11) Uani 1 1 d . . .
H6 H 0.8389 0.6007 0.6245 0.028 Uiso 1 1 calc R . .
C7 C 0.7747(4) 0.4981(5) 0.7077(3) 0.0280(11) Uani 1 1 d . . .
H7A H 0.7877 0.4146 0.7204 0.034 Uiso 1 1 calc R . .
H7B H 0.6874 0.5427 0.6987 0.034 Uiso 1 1 calc R . .
C8 C 0.8039(4) 0.5377(5) 0.7755(3) 0.0295(12) Uani 1 1 d . . .
H8A H 0.7542 0.5204 0.8233 0.035 Uiso 1 1 calc R . .
H8B H 0.7815 0.6231 0.7653 0.035 Uiso 1 1 calc R . .
C9 C 0.9391(5) 0.4776(5) 0.7880(3) 0.0333(13) Uani 1 1 d . . .
H9A H 0.9584 0.3937 0.8061 0.040 Uiso 1 1 calc R . .
H9B H 0.9564 0.5111 0.8291 0.040 Uiso 1 1 calc R . .
C10 C 1.0216(4) 0.4909(5) 0.7135(3) 0.0317(12) Uani 1 1 d . . .
H10A H 1.0121 0.5735 0.7000 0.038 Uiso 1 1 calc R . .
H10B H 1.1084 0.4437 0.7228 0.038 Uiso 1 1 calc R . .
C11 C 0.9909(4) 0.4528(5) 0.6462(3) 0.0270(11) Uani 1 1 d . . .
H11A H 1.0117 0.3676 0.6562 0.032 Uiso 1 1 calc R . .
H11B H 1.0405 0.4696 0.5981 0.032 Uiso 1 1 calc R . .
C12 C 0.8430(4) 0.3654(4) 0.5643(3) 0.0220(10) Uani 1 1 d . . .
H12 H 0.8881 0.3222 0.6109 0.026 Uiso 1 1 calc R . .
C13 C 0.7299(4) 0.3363(4) 0.5761(3) 0.0275(11) Uani 1 1 d . . .
H13A H 0.6833 0.3708 0.5298 0.033 Uiso 1 1 calc R . .
H13B H 0.6763 0.3699 0.6219 0.033 Uiso 1 1 calc R . .
C14 C 0.7669(5) 0.2042(4) 0.5887(3) 0.0360(13) Uani 1 1 d . . .
H14A H 0.8056 0.1710 0.6381 0.043 Uiso 1 1 calc R . .
H14B H 0.6929 0.1859 0.5929 0.043 Uiso 1 1 calc R . .
C15 C 0.8561(5) 0.1498(5) 0.5219(4) 0.0431(15) Uani 1 1 d . . .
H15A H 0.8134 0.1754 0.4740 0.052 Uiso 1 1 calc R . .
H15B H 0.8832 0.0640 0.5335 0.052 Uiso 1 1 calc R . .
C16 C 0.9688(4) 0.1820(4) 0.5073(3) 0.0360(13) Uani 1 1 d . . .
H16A H 1.0180 0.1476 0.5524 0.043 Uiso 1 1 calc R . .
H16B H 1.0205 0.1494 0.4607 0.043 Uiso 1 1 calc R . .
C17 C 0.9314(4) 0.3137(4) 0.4949(3) 0.0271(11) Uani 1 1 d . . .
H17A H 0.8909 0.3476 0.4463 0.033 Uiso 1 1 calc R . .
H17B H 1.0051 0.3327 0.4901 0.033 Uiso 1 1 calc R . .
C18 C 0.6456(4) 0.9903(4) 0.1560(2) 0.0184(10) Uani 1 1 d . . .
C19 C 0.5090(5) 1.1359(4) 0.0823(3) 0.0248(11) Uani 1 1 d . . .
C20 C 0.4418(4) 1.0637(4) 0.1992(2) 0.0167(10) Uani 1 1 d . . .
C21 C 0.8722(4) 0.8998(5) 0.1370(3) 0.0311(12) Uani 1 1 d . . .
H21A H 0.8635 0.9473 0.0857 0.047 Uiso 1 1 calc R . .
H21B H 0.9188 0.8177 0.1306 0.047 Uiso 1 1 calc R . .
H21C H 0.9157 0.9249 0.1680 0.047 Uiso 1 1 calc R . .
C22 C 0.2338(4) 1.1204(4) 0.2719(3) 0.0293(12) Uani 1 1 d . . .
H22A H 0.2192 1.1696 0.3123 0.044 Uiso 1 1 calc R . .
H22B H 0.1896 1.0681 0.2887 0.044 Uiso 1 1 calc R . .
H22C H 0.2046 1.1696 0.2234 0.044 Uiso 1 1 calc R . .
C23 C 0.5784(6) 1.2122(5) -0.0491(3) 0.0398(15) Uani 1 1 d . . .
H23 H 0.5301 1.2734 -0.0893 0.048 Uiso 1 1 calc R . .
C24 C 0.6300(5) 1.1086(5) -0.0893(4) 0.0514(16) Uani 1 1 d . . .
H24A H 0.5621 1.0911 -0.1020 0.062 Uiso 1 1 calc R . .
H24B H 0.6797 1.0412 -0.0539 0.062 Uiso 1 1 calc R . .
C25 C 0.7108(5) 1.1249(5) -0.1648(3) 0.0430(15) Uani 1 1 d . . .
H25A H 0.7540 1.0496 -0.1854 0.052 Uiso 1 1 calc R . .
H25B H 0.6585 1.1810 -0.2045 0.052 Uiso 1 1 calc R . .
C26 C 0.8029(6) 1.1692(6) -0.1493(4) 0.0589(18) Uani 1 1 d . . .
H26A H 0.8639 1.1063 -0.1173 0.071 Uiso 1 1 calc R . .
H26B H 0.8471 1.1873 -0.1996 0.071 Uiso 1 1 calc R . .
C27 C 0.7501(5) 1.2745(5) -0.1091(3) 0.0376(14) Uani 1 1 d . . .
H27A H 0.7017 1.3417 -0.1451 0.045 Uiso 1 1 calc R . .
H27B H 0.8178 1.2917 -0.0958 0.045 Uiso 1 1 calc R . .
C28 C 0.6684(4) 1.2609(5) -0.0353(3) 0.0330(12) Uani 1 1 d . . .
H28A H 0.7199 1.2082 0.0058 0.040 Uiso 1 1 calc R . .
H28B H 0.6230 1.3376 -0.0170 0.040 Uiso 1 1 calc R . .
C29 C 0.3573(5) 1.2952(5) 0.0030(3) 0.0421(15) Uani 1 1 d . . .
H29 H 0.3081 1.2814 0.0528 0.051 Uiso 1 1 calc R . .
C30 C 0.3022(6) 1.2671(6) -0.0577(4) 0.0546(18) Uani 1 1 d . . .
H30A H 0.3550 1.2655 -0.1075 0.066 Uiso 1 1 calc R . .
H30B H 0.3002 1.1885 -0.0415 0.066 Uiso 1 1 calc R . .
C31 C 0.1751(6) 1.3533(5) -0.0703(4) 0.0573(19) Uani 1 1 d . . .
H31A H 0.1188 1.3414 -0.0246 0.069 Uiso 1 1 calc R . .
H31B H 0.1490 1.3377 -0.1163 0.069 Uiso 1 1 calc R . .
C32 C 0.1619(6) 1.4821(6) -0.0830(4) 0.062(2) Uani 1 1 d . . .
H32A H 0.2083 1.4988 -0.1327 0.075 Uiso 1 1 calc R . .
H32B H 0.0746 1.5344 -0.0854 0.075 Uiso 1 1 calc R . .
C33 C 0.2126(5) 1.5021(5) -0.0148(3) 0.0374(13) Uani 1 1 d . . .
H33A H 0.2103 1.5826 -0.0240 0.045 Uiso 1 1 calc R . .
H33B H 0.1589 1.4946 0.0335 0.045 Uiso 1 1 calc R . .
C34 C 0.3414(5) 1.4186(5) -0.0031(3) 0.0422(15) Uani 1 1 d . . .
H34A H 0.3974 1.4358 -0.0472 0.051 Uiso 1 1 calc R . .
H34B H 0.3650 1.4307 0.0451 0.051 Uiso 1 1 calc R . .
C35 C 0.5373(5) 0.2899(5) 0.2264(3) 0.0333(13) Uani 1 1 d . . .
H35A H 0.4552 0.2882 0.2265 0.040 Uiso 1 1 calc R . .
H35B H 0.6001 0.2127 0.2168 0.040 Uiso 1 1 calc R . .
C36 C 0.5543(5) 0.3827(5) 0.1642(3) 0.0424(15) Uani 1 1 d . . .
H36A H 0.4890 0.4582 0.1727 0.064 Uiso 1 1 calc R . .
H36B H 0.5507 0.3644 0.1131 0.064 Uiso 1 1 calc R . .
H36C H 0.6342 0.3861 0.1661 0.064 Uiso 1 1 calc R . .
C37 C 0.5267(5) 0.2358(4) 0.3614(3) 0.0374(14) Uani 1 1 d . . .
H37A H 0.5844 0.1554 0.3547 0.045 Uiso 1 1 calc R . .
H37B H 0.4420 0.2396 0.3636 0.045 Uiso 1 1 calc R . .
C38 C 0.5447(5) 0.2676(5) 0.4352(3) 0.0460(16) Uani 1 1 d . . .
H38A H 0.6265 0.2699 0.4309 0.069 Uiso 1 1 calc R . .
H38B H 0.5370 0.2094 0.4790 0.069 Uiso 1 1 calc R . .
H38C H 0.4823 0.3444 0.4439 0.069 Uiso 1 1 calc R . .
C39 C 0.9300(7) 0.2013(7) 0.1383(4) 0.077(2) Uani 1 1 d . . .
H39A H 0.9455 0.2649 0.1542 0.092 Uiso 1 1 calc R . .
H39B H 0.8427 0.2315 0.1284 0.092 Uiso 1 1 calc R . .
C40 C 1.0065(7) 0.1672(6) 0.0672(4) 0.072(2) Uani 1 1 d . . .
H40A H 1.0926 0.1464 0.0749 0.108 Uiso 1 1 calc R . .
H40B H 0.9821 0.2322 0.0250 0.108 Uiso 1 1 calc R . .
H40C H 0.9966 0.1000 0.0537 0.108 Uiso 1 1 calc R . .
C41 C 0.8779(7) 0.1348(7) 0.2681(4) 0.099(3) Uani 1 1 d . . .
H41A H 0.7908 0.1724 0.2572 0.119 Uiso 1 1 calc R . .
H41B H 0.8979 0.1904 0.2907 0.119 Uiso 1 1 calc R . .
C42 C 0.8955(6) 0.0301(6) 0.3236(3) 0.067(2) Uani 1 1 d . . .
H42A H 0.8773 -0.0255 0.3008 0.100 Uiso 1 1 calc R . .
H42B H 0.8403 0.0500 0.3711 0.100 Uiso 1 1 calc R . .
H42C H 0.9807 -0.0049 0.3364 0.100 Uiso 1 1 calc R . .
N1 N 0.6877(3) 0.8757(3) 0.45160(19) 0.0179(8) Uani 1 1 d . . .
N2 N 0.7591(3) 0.6821(3) 0.51536(19) 0.0152(8) Uani 1 1 d . . .
N3 N 0.7275(3) 0.5436(3) 0.45109(19) 0.0151(8) Uani 1 1 d . . .
N4 N 0.6293(3) 0.6260(3) 0.3356(2) 0.0187(8) Uani 1 1 d . . .
N5 N 0.6683(3) 0.7426(3) 0.39584(18) 0.0135(8) Uani 1 1 d . . .
N6 N 0.7531(3) 0.9136(3) 0.1759(2) 0.0225(9) Uani 1 1 d . . .
N7 N 0.6280(4) 1.0651(3) 0.08971(19) 0.0218(9) Uani 1 1 d . . .
N8 N 0.4117(4) 1.1417(3) 0.1355(2) 0.0213(9) Uani 1 1 d . . .
N9 N 0.3626(3) 1.0529(3) 0.2594(2) 0.0215(9) Uani 1 1 d . . .
N10 N 0.5559(3) 0.9847(3) 0.21119(18) 0.0147(8) Uani 1 1 d . . .
N11 N 0.8219(3) 0.4878(3) 0.5653(2) 0.0201(8) Uani 1 1 d . . .
N12 N 0.4841(4) 1.2116(4) 0.0150(2) 0.0308(11) Uani 1 1 d . . .
O1 O 0.6166(3) 0.9445(3) 0.39144(16) 0.0193(7) Uani 1 1 d . . .
O2 O 0.5739(3) 0.7319(2) 0.29060(16) 0.0189(7) Uani 1 1 d . . .
O3 O 0.7495(3) 0.8487(3) 0.24881(16) 0.0202(7) Uani 1 1 d . . .
O4 O 0.4151(3) 0.9663(3) 0.31971(16) 0.0191(7) Uani 1 1 d . . .
O5 O 0.5487(3) 0.3155(3) 0.29809(17) 0.0223(7) Uani 1 1 d . . .
O6 O 0.9526(3) 0.1083(3) 0.1989(2) 0.0442(10) Uani 1 1 d . . .
Ti1 Ti 0.59109(7) 0.87152(7) 0.31073(4) 0.0144(2) Uani 1 1 d . . .
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'
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
N2 C1 N1 124.8(4) . . ?
N2 C1 N5 125.0(4) . . ?
N1 C1 N5 110.1(4) . . ?
N2 C2 N11 116.4(4) . . ?
N2 C2 N3 126.8(4) . . ?
N11 C2 N3 116.7(4) . . ?
N3 C3 N4 125.2(4) . . ?
N3 C3 N5 125.2(4) . . ?
N4 C3 N5 109.6(4) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N11 C6 C7 112.6(4) . . ?
N11 C6 C11 112.9(4) . . ?
C7 C6 C11 111.7(4) . . ?
N11 C6 H6 106.3 . . ?
C7 C6 H6 106.3 . . ?
C11 C6 H6 106.3 . . ?
C6 C7 C8 110.9(4) . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 111.4(4) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 112.0(4) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 111.8(4) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C6 110.9(4) . . ?
C10 C11 H11A 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N11 C12 C13 116.2(4) . . ?
N11 C12 C17 113.1(3) . . ?
C13 C12 C17 112.3(4) . . ?
N11 C12 H12 104.6 . . ?
C13 C12 H12 104.6 . . ?
C17 C12 H12 104.6 . . ?
C12 C13 C14 109.9(4) . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C13 110.7(4) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 112.8(4) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 111.0(4) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C12 109.5(4) . . ?
C16 C17 H17A 109.8 . . ?
C12 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C12 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N6 C18 N10 110.9(4) . . ?
N6 C18 N7 124.8(4) . . ?
N10 C18 N7 124.3(4) . . ?
N7 C19 N8 126.8(4) . . ?
N7 C19 N12 117.0(4) . . ?
N8 C19 N12 116.1(4) . . ?
N9 C20 N8 124.2(4) . . ?
N9 C20 N10 110.6(4) . . ?
N8 C20 N10 125.2(4) . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C22 H22A 109.5 . . ?
N9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N12 C23 C24 115.6(4) . . ?
N12 C23 C28 115.4(4) . . ?
C24 C23 C28 116.0(5) . . ?
N12 C23 H23 102.2 . . ?
C24 C23 H23 102.2 . . ?
C28 C23 H23 102.2 . . ?
C23 C24 C25 112.4(5) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 110.3(5) . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 114.7(5) . . ?
C27 C26 H26A 108.6 . . ?
C25 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 C28 113.1(5) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C23 C28 C27 111.2(4) . . ?
C23 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C23 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C34 C29 N12 113.7(4) . . ?
C34 C29 C30 115.7(5) . . ?
N12 C29 C30 113.1(5) . . ?
C34 C29 H29 104.2 . . ?
N12 C29 H29 104.2 . . ?
C30 C29 H29 104.2 . . ?
C31 C30 C29 112.6(5) . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 C32 114.2(5) . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 108.1(5) . . ?
C33 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C34 C33 C32 113.2(5) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C29 C34 C33 113.1(4) . . ?
C29 C34 H34A 109.0 . . ?
C33 C34 H34A 109.0 . . ?
C29 C34 H34B 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
O5 C35 C36 108.1(4) . . ?
O5 C35 H35A 110.1 . . ?
C36 C35 H35A 110.1 . . ?
O5 C35 H35B 110.1 . . ?
C36 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C37 C38 108.4(4) . . ?
O5 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
O5 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C39 C40 112.0(6) . . ?
O6 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
O6 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C41 C42 110.6(6) . . ?
O6 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 N1 O1 113.2(3) . . ?
C1 N1 C4 125.7(4) . . ?
O1 N1 C4 115.7(3) . . ?
C1 N2 C2 113.7(3) . . ?
C3 N3 C2 113.3(4) . . ?
C3 N4 O2 114.7(3) . . ?
C3 N4 C5 127.8(4) . . ?
O2 N4 C5 117.3(3) . . ?
C1 N5 C3 115.8(4) . . ?
C1 N5 Ti1 122.0(3) . . ?
C3 N5 Ti1 122.2(3) . . ?
C18 N6 O3 114.6(3) . . ?
C18 N6 C21 128.2(4) . . ?
O3 N6 C21 116.6(4) . . ?
C18 N7 C19 114.0(4) . . ?
C20 N8 C19 113.1(4) . . ?
C20 N9 O4 114.2(3) . . ?
C20 N9 C22 129.2(4) . . ?
O4 N9 C22 116.6(3) . . ?
C18 N10 C20 116.4(4) . . ?
C18 N10 Ti1 121.7(3) . . ?
C20 N10 Ti1 121.7(3) . . ?
C2 N11 C12 122.8(3) . . ?
C2 N11 C6 120.1(4) . . ?
C12 N11 C6 117.0(3) . . ?
C19 N12 C23 122.4(5) . . ?
C19 N12 C29 120.7(4) . . ?
C23 N12 C29 116.8(4) . . ?
N1 O1 Ti1 120.0(2) . . ?
N4 O2 Ti1 119.9(2) . . ?
N6 O3 Ti1 119.7(2) . . ?
N9 O4 Ti1 120.4(2) . . ?
C35 O5 C37 112.2(4) . . ?
C41 O6 C39 114.6(5) . . ?
O1 Ti1 O4 91.12(13) . . ?
O1 Ti1 O2 143.73(12) . . ?
O4 Ti1 O2 95.46(13) . . ?
O1 Ti1 O3 96.72(13) . . ?
O4 Ti1 O3 145.82(12) . . ?
O2 Ti1 O3 97.51(13) . . ?
O1 Ti1 N5 73.00(13) . . ?
O4 Ti1 N5 121.14(13) . . ?
O2 Ti1 N5 73.11(12) . . ?
O3 Ti1 N5 92.91(13) . . ?
O1 Ti1 N10 110.33(13) . . ?
O4 Ti1 N10 73.08(13) . . ?
O2 Ti1 N10 105.70(13) . . ?
O3 Ti1 N10 72.99(13) . . ?
N5 Ti1 N10 165.69(15) . . ?
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
C1 N2 1.327(5) . ?
C1 N1 1.338(5) . ?
C1 N5 1.351(5) . ?
C2 N2 1.353(5) . ?
C2 N11 1.356(5) . ?
C2 N3 1.365(5) . ?
C3 N3 1.327(5) . ?
C3 N4 1.335(5) . ?
C3 N5 1.351(5) . ?
C4 N1 1.439(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N4 1.436(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N11 1.481(5) . ?
C6 C7 1.511(6) . ?
C6 C11 1.523(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.514(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.519(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.531(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.505(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N11 1.469(6) . ?
C12 C13 1.511(6) . ?
C12 C17 1.534(6) . ?
C12 H12 1.0000 . ?
C13 C14 1.528(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.515(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.528(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.523(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N6 1.316(5) . ?
C18 N10 1.339(5) . ?
C18 N7 1.341(5) . ?
C19 N7 1.355(6) . ?
C19 N8 1.355(6) . ?
C19 N12 1.365(5) . ?
C20 N9 1.324(5) . ?
C20 N8 1.336(5) . ?
C20 N10 1.349(5) . ?
C21 N6 1.432(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N9 1.433(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N12 1.458(6) . ?
C23 C24 1.467(8) . ?
C23 C28 1.506(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.541(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.500(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.486(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.516(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.480(7) . ?
C29 N12 1.482(7) . ?
C29 C30 1.502(7) . ?
C29 H29 1.0000 . ?
C30 C31 1.496(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.548(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.531(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.498(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O5 1.398(5) . ?
C35 C36 1.500(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O5 1.420(5) . ?
C37 C38 1.498(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O6 1.399(7) . ?
C39 C40 1.447(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O6 1.397(7) . ?
C41 C42 1.451(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N1 O1 1.397(4) . ?
N4 O2 1.385(4) . ?
N5 Ti1 2.018(3) . ?
N6 O3 1.390(4) . ?
N9 O4 1.395(4) . ?
N10 Ti1 2.025(3) . ?
O1 Ti1 1.953(3) . ?
O2 Ti1 1.959(3) . ?
O3 Ti1 1.965(3) . ?
O4 Ti1 1.956(3) . ?
