#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061396.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_4061396
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049318g
_journal_year                    2005
_chemical_formula_sum            'C38 H58 N2 O Ti'
_chemical_formula_weight         606.76
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   29.025(4)
_cell_length_b                   29.025(4)
_cell_length_c                   12.170(2)
_cell_measurement_temperature    125(2)
_cell_volume                     8879(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.021
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_database_code               4061396
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
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
Ti1 Ti 0.80238(8) 0.59430(8) 0.79463(14) 0.0219(5) Uani 1 1 d . . .
N2 N 0.7802(3) 0.5740(3) 0.9503(6) 0.018(2) Uani 1 1 d . . .
C3 C 0.7381(4) 0.5843(4) 0.9733(8) 0.017(2) Uiso 1 1 d . . .
C4 C 0.7047(4) 0.5878(4) 0.8959(8) 0.024(3) Uiso 1 1 d . . .
H4 H 0.6842 0.6012 0.9253 0.029 Uiso 1 1 calc R . .
C5 C 0.6942(4) 0.5749(4) 0.7755(8) 0.024(3) Uani 1 1 d . . .
N6 N 0.7340(3) 0.5651(3) 0.7213(7) 0.025(2) Uani 1 1 d . . .
C7 C 0.7997(4) 0.5541(4) 1.0388(8) 0.014(2) Uiso 1 1 d . . .
C8 C 0.7694(4) 0.4989(4) 1.0722(8) 0.022(3) Uani 1 1 d . . .
C9 C 0.7863(5) 0.4814(5) 1.1617(9) 0.034(3) Uani 1 1 d . . .
H9 H 0.7655 0.4464 1.1852 0.041 Uiso 1 1 calc R . .
C10 C 0.8333(5) 0.5145(5) 1.2170(9) 0.041(3) Uani 1 1 d . . .
H10 H 0.8439 0.5016 1.2759 0.049 Uiso 1 1 calc R . .
C11 C 0.8646(5) 0.5675(5) 1.1839(9) 0.035(3) Uani 1 1 d . . .
H11 H 0.8961 0.5893 1.2212 0.042 Uiso 1 1 calc R . .
C12 C 0.8497(4) 0.5886(5) 1.0955(9) 0.030(3) Uani 1 1 d . . .
C13 C 0.8862(4) 0.6492(5) 1.0625(10) 0.038(3) Uani 1 1 d . . .
H13 H 0.8685 0.6570 1.0030 0.045 Uiso 1 1 calc R . .
C14 C 0.9413(5) 0.6566(5) 1.0150(10) 0.058(4) Uani 1 1 d . . .
H14A H 0.9339 0.6292 0.9621 0.088 Uiso 1 1 calc R . .
H14B H 0.9619 0.6542 1.0742 0.088 Uiso 1 1 calc R . .
H14C H 0.9610 0.6908 0.9805 0.088 Uiso 1 1 calc R . .
C15 C 0.8964(5) 0.6888(5) 1.1576(11) 0.064(5) Uani 1 1 d . . .
H15A H 0.9102 0.6795 1.2201 0.096 Uiso 1 1 calc R . .
H15B H 0.8635 0.6872 1.1773 0.096 Uiso 1 1 calc R . .
H15C H 0.9216 0.7242 1.1343 0.096 Uiso 1 1 calc R . .
C16 C 0.7185(5) 0.4589(4) 1.0079(9) 0.038(3) Uani 1 1 d . . .
H16 H 0.7130 0.4789 0.9494 0.046 Uiso 1 1 calc R . .
C17 C 0.6658(5) 0.4319(5) 1.0811(11) 0.057(4) Uani 1 1 d . . .
H17A H 0.6599 0.4590 1.1117 0.086 Uiso 1 1 calc R . .
H17B H 0.6699 0.4120 1.1395 0.086 Uiso 1 1 calc R . .
H17C H 0.6360 0.4085 1.0362 0.086 Uiso 1 1 calc R . .
C18 C 0.7269(5) 0.4149(4) 0.9511(9) 0.040(3) Uani 1 1 d . . .
H18A H 0.7300 0.3930 1.0064 0.061 Uiso 1 1 calc R . .
H18B H 0.7588 0.4316 0.9078 0.061 Uiso 1 1 calc R . .
H18C H 0.6971 0.3933 0.9045 0.061 Uiso 1 1 calc R . .
C19 C 0.7306(5) 0.5952(5) 1.0947(8) 0.032(3) Uani 1 1 d . . .
H19A H 0.7620 0.6264 1.1199 0.048 Uiso 1 1 calc R . .
H19B H 0.7244 0.5653 1.1390 0.048 Uiso 1 1 calc R . .
H19C H 0.7006 0.6006 1.1004 0.048 Uiso 1 1 calc R . .
C20 C 0.6504(5) 0.5739(5) 0.7226(9) 0.040(3) Uani 1 1 d . . .
H20A H 0.6449 0.5665 0.6478 0.048 Uiso 1 1 calc R . .
H20B H 0.6270 0.5805 0.7625 0.048 Uiso 1 1 calc R . .
C21 C 0.7217(5) 0.5463(5) 0.6021(8) 0.033(3) Uani 1 1 d . . .
C22 C 0.7016(4) 0.4916(5) 0.5798(9) 0.029(3) Uani 1 1 d . . .
C23 C 0.6988(5) 0.4763(6) 0.4645(10) 0.050(4) Uani 1 1 d . . .
H23 H 0.6862 0.4407 0.4473 0.060 Uiso 1 1 calc R . .
C24 C 0.7144(6) 0.5135(7) 0.3792(11) 0.054(4) Uani 1 1 d . . .
H24 H 0.7136 0.5031 0.3066 0.064 Uiso 1 1 calc R . .
C25 C 0.7311(5) 0.5656(6) 0.4043(9) 0.046(4) Uani 1 1 d . . .
H25 H 0.7381 0.5892 0.3465 0.056 Uiso 1 1 calc R . .
C26 C 0.7383(5) 0.5860(5) 0.5156(9) 0.038(3) Uani 1 1 d . . .
C27 C 0.7595(6) 0.6481(6) 0.5392(10) 0.053(4) Uani 1 1 d . . .
H27 H 0.7610 0.6536 0.6188 0.064 Uiso 1 1 calc R . .
C28 C 0.8172(5) 0.6804(6) 0.4914(11) 0.065(5) Uani 1 1 d . . .
H28A H 0.8338 0.7164 0.5175 0.097 Uiso 1 1 calc R . .
H28B H 0.8156 0.6802 0.4126 0.097 Uiso 1 1 calc R . .
H28C H 0.8376 0.6645 0.5149 0.097 Uiso 1 1 calc R . .
C29 C 0.7230(7) 0.6657(7) 0.4896(11) 0.080(5) Uani 1 1 d . . .
H29A H 0.7203 0.6593 0.4118 0.121 Uiso 1 1 calc R . .
H29B H 0.7373 0.7030 0.5030 0.121 Uiso 1 1 calc R . .
H29C H 0.6884 0.6460 0.5224 0.121 Uiso 1 1 calc R . .
C30 C 0.6837(5) 0.4489(5) 0.6702(10) 0.043(3) Uani 1 1 d . . .
H30 H 0.7098 0.4648 0.7296 0.052 Uiso 1 1 calc R . .
C31 C 0.6285(6) 0.4358(5) 0.7209(11) 0.062(5) Uani 1 1 d . . .
H31A H 0.6189 0.4098 0.7781 0.093 Uiso 1 1 calc R . .
H31B H 0.6017 0.4219 0.6646 0.093 Uiso 1 1 calc R . .
H31C H 0.6312 0.4676 0.7508 0.093 Uiso 1 1 calc R . .
C32 C 0.6828(5) 0.3968(5) 0.6388(11) 0.053(4) Uani 1 1 d . . .
H32A H 0.6553 0.3778 0.5854 0.079 Uiso 1 1 calc R . .
H32B H 0.6758 0.3752 0.7032 0.079 Uiso 1 1 calc R . .
H32C H 0.7166 0.4051 0.6084 0.079 Uiso 1 1 calc R . .
C33 C 0.8472(4) 0.5716(4) 0.7368(9) 0.031(3) Uani 1 1 d . . .
H33 H 0.8659 0.5735 0.8002 0.038 Uiso 1 1 calc R . .
C35 C 0.9358(5) 0.5802(6) 0.6718(10) 0.057(4) Uani 1 1 d . . .
H35A H 0.9518 0.5686 0.6174 0.085 Uiso 1 1 calc R . .
H35B H 0.9431 0.5719 0.7437 0.085 Uiso 1 1 calc R . .
H35C H 0.9502 0.6179 0.6655 0.085 Uiso 1 1 calc R . .
C36 C 0.8641(5) 0.5651(6) 0.5338(9) 0.062(5) Uani 1 1 d . . .
H36A H 0.8266 0.5453 0.5188 0.093 Uiso 1 1 calc R . .
H36B H 0.8827 0.5559 0.4810 0.093 Uiso 1 1 calc R . .
H36C H 0.8762 0.6025 0.5290 0.093 Uiso 1 1 calc R . .
C34 C 0.8750(4) 0.5514(5) 0.6536(9) 0.027(3) Uani 1 1 d . . .
C37 C 0.8506(6) 0.4901(6) 0.6653(13) 0.076(5) Uani 1 1 d . . .
H37A H 0.8135 0.4726 0.6472 0.114 Uiso 1 1 calc R . .
H37B H 0.8548 0.4817 0.7396 0.114 Uiso 1 1 calc R . .
H37C H 0.8685 0.4783 0.6164 0.114 Uiso 1 1 calc R . .
O38 O 0.8477(3) 0.6789(3) 0.7887(6) 0.036(2) Uani 1 1 d . . .
C39 C 0.8267(5) 0.7139(4) 0.8331(10) 0.042(3) Uani 1 1 d . . .
H39A H 0.8106 0.7018 0.9049 0.051 Uiso 1 1 calc R . .
H39B H 0.8009 0.7146 0.7835 0.051 Uiso 1 1 calc R . .
C40 C 0.8782(7) 0.7693(5) 0.8402(13) 0.081(6) Uani 1 1 d . . .
H40A H 0.8698 0.7973 0.8273 0.097 Uiso 1 1 calc R . .
H40B H 0.8941 0.7745 0.9124 0.097 Uiso 1 1 calc R . .
C41 C 0.9127(9) 0.7708(7) 0.7610(19) 0.143(10) Uani 1 1 d . . .
H41A H 0.9492 0.7956 0.7821 0.172 Uiso 1 1 calc R . .
H41B H 0.9056 0.7822 0.6914 0.172 Uiso 1 1 calc R . .
C42 C 0.9042(5) 0.7116(5) 0.7497(12) 0.057(4) Uani 1 1 d . . .
H42A H 0.9082 0.7033 0.6743 0.069 Uiso 1 1 calc R . .
H42B H 0.9286 0.7068 0.7963 0.069 Uiso 1 1 calc R . .
Ti43 Ti 0.47024(9) 0.92811(9) 0.70990(16) 0.0284(6) Uani 1 1 d . . .
N44 N 0.5077(3) 0.8960(3) 0.7875(7) 0.020(2) Uiso 1 1 d . . .
C45 C 0.5556(5) 0.9042(4) 0.7347(8) 0.027(3) Uani 1 1 d . . .
C46 C 0.5596(5) 0.9182(4) 0.6113(8) 0.029(3) Uani 1 1 d . . .
H46 H 0.5936 0.9303 0.5836 0.035 Uiso 1 1 calc R . .
C47 C 0.5248(4) 0.9172(4) 0.5314(9) 0.028(3) Uani 1 1 d . . .
N48 N 0.4723(3) 0.9074(4) 0.5528(7) 0.026(2) Uani 1 1 d . . .
C49 C 0.4975(5) 0.8754(4) 0.9055(8) 0.026(3) Uani 1 1 d . . .
C50 C 0.4622(5) 0.8203(5) 0.9221(10) 0.037(3) Uani 1 1 d . . .
C51 C 0.4493(5) 0.8036(5) 1.0379(10) 0.047(4) Uani 1 1 d . . .
H51 H 0.4245 0.7684 1.0544 0.057 Uiso 1 1 calc R . .
C52 C 0.4745(6) 0.8410(7) 1.1246(10) 0.057(4) Uani 1 1 d . . .
H52 H 0.4664 0.8297 1.1971 0.068 Uiso 1 1 calc R . .
C53 C 0.5116(6) 0.8948(6) 1.1026(9) 0.048(4) Uani 1 1 d . . .
H53 H 0.5282 0.9184 1.1602 0.058 Uiso 1 1 calc R . .
C54 C 0.5236(5) 0.9128(5) 0.9920(9) 0.039(3) Uani 1 1 d . . .
C55 C 0.5684(5) 0.9741(5) 0.9753(11) 0.047(4) Uiso 1 1 d . . .
H55 H 0.5745 0.9796 0.8960 0.056 Uiso 1 1 calc R . .
C56 C 0.5457(6) 1.0096(6) 1.0129(10) 0.062(5) Uani 1 1 d . . .
H56A H 0.5660 1.0442 0.9804 0.094 Uiso 1 1 calc R . .
H56B H 0.5477 1.0128 1.0915 0.094 Uiso 1 1 calc R . .
H56C H 0.5092 0.9939 0.9901 0.094 Uiso 1 1 calc R . .
C57 C 0.6234(5) 0.9907(6) 1.0286(10) 0.064(4) Uani 1 1 d . . .
H57A H 0.6196 0.9873 1.1070 0.096 Uiso 1 1 calc R . .
H57B H 0.6484 1.0269 1.0099 0.096 Uiso 1 1 calc R . .
H57C H 0.6361 0.9679 1.0018 0.096 Uiso 1 1 calc R . .
C58 C 0.4333(5) 0.7805(4) 0.8270(9) 0.032(3) Uani 1 1 d . . .
H58 H 0.4248 0.7986 0.7693 0.039 Uiso 1 1 calc R . .
C59 C 0.3816(5) 0.7304(5) 0.8628(11) 0.065(5) Uani 1 1 d . . .
H59A H 0.3574 0.7406 0.8927 0.097 Uiso 1 1 calc R . .
H59B H 0.3896 0.7116 0.9176 0.097 Uiso 1 1 calc R . .
H59C H 0.3655 0.7077 0.8004 0.097 Uiso 1 1 calc R . .
C60 C 0.4732(5) 0.7633(5) 0.7782(10) 0.055(4) Uani 1 1 d . . .
H60A H 0.4569 0.7401 0.7167 0.082 Uiso 1 1 calc R . .
H60B H 0.4815 0.7452 0.8337 0.082 Uiso 1 1 calc R . .
H60C H 0.5052 0.7944 0.7547 0.082 Uiso 1 1 calc R . .
C61 C 0.5943(4) 0.8985(5) 0.7821(9) 0.039(3) Uani 1 1 d . . .
H61A H 0.5914 0.8884 0.8554 0.047 Uiso 1 1 calc R . .
H61B H 0.6240 0.9046 0.7415 0.047 Uiso 1 1 calc R . .
C62 C 0.5453(5) 0.9286(5) 0.4119(8) 0.031(3) Uani 1 1 d . . .
H62A H 0.5397 0.9559 0.3816 0.047 Uiso 1 1 calc R . .
H62B H 0.5263 0.8968 0.3689 0.047 Uiso 1 1 calc R . .
H62C H 0.5826 0.9401 0.4109 0.047 Uiso 1 1 calc R . .
C63 C 0.4349(4) 0.8907(5) 0.4608(9) 0.031(3) Uani 1 1 d . . .
C64 C 0.4061(4) 0.8362(4) 0.4300(9) 0.031(3) Uani 1 1 d . . .
C65 C 0.3732(4) 0.8207(5) 0.3352(9) 0.037(3) Uani 1 1 d . . .
H65 H 0.3559 0.7853 0.3130 0.044 Uiso 1 1 calc R . .
C66 C 0.3663(5) 0.8577(5) 0.2748(10) 0.043(3) Uani 1 1 d . . .
H66 H 0.3444 0.8470 0.2132 0.051 Uiso 1 1 calc R . .
C67 C 0.3928(5) 0.9117(5) 0.3078(10) 0.040(3) Uani 1 1 d . . .
H67 H 0.3881 0.9361 0.2670 0.048 Uiso 1 1 calc R . .
C68 C 0.4266(4) 0.9298(4) 0.4016(9) 0.027(3) Uani 1 1 d . . .
C69 C 0.4508(5) 0.9881(5) 0.4388(11) 0.043(4) Uani 1 1 d . . .
H69 H 0.4760 0.9942 0.4982 0.052 Uiso 1 1 calc R . .
C70 C 0.4077(6) 0.9994(5) 0.4846(11) 0.070(5) Uani 1 1 d . . .
H70A H 0.3869 0.9731 0.5388 0.105 Uiso 1 1 calc R . .
H70B H 0.3850 0.9980 0.4258 0.105 Uiso 1 1 calc R . .
H70C H 0.4245 1.0341 0.5175 0.105 Uiso 1 1 calc R . .
C71 C 0.4821(6) 1.0276(6) 0.3435(11) 0.072(5) Uani 1 1 d . . .
H71A H 0.4579 1.0241 0.2862 0.108 Uiso 1 1 calc R . .
H71B H 0.5082 1.0197 0.3148 0.108 Uiso 1 1 calc R . .
H71C H 0.4996 1.0634 0.3711 0.108 Uiso 1 1 calc R . .
C72 C 0.4125(5) 0.7937(5) 0.4959(9) 0.035(3) Uani 1 1 d . . .
H72 H 0.4374 0.8125 0.5561 0.042 Uiso 1 1 calc R . .
C73 C 0.4364(6) 0.7639(5) 0.4286(11) 0.061(4) Uani 1 1 d . . .
H73A H 0.4697 0.7895 0.3963 0.092 Uiso 1 1 calc R . .
H73B H 0.4120 0.7429 0.3717 0.092 Uiso 1 1 calc R . .
H73C H 0.4421 0.7411 0.4770 0.092 Uiso 1 1 calc R . .
C74 C 0.3582(5) 0.7524(5) 0.5500(10) 0.048(4) Uani 1 1 d . . .
H74A H 0.3322 0.7341 0.4935 0.072 Uiso 1 1 calc R . .
H74B H 0.3461 0.7706 0.5973 0.072 Uiso 1 1 calc R . .
H74C H 0.3630 0.7271 0.5921 0.072 Uiso 1 1 calc R . .
C75 C 0.4017(5) 0.9070(5) 0.7633(9) 0.037(3) Uani 1 1 d . . .
H75 H 0.3866 0.9087 0.6971 0.045 Uiso 1 1 calc R . .
C76 C 0.3510(5) 0.8886(5) 0.8381(10) 0.040(3) Uani 1 1 d . . .
C77 C 0.3152(6) 0.8281(7) 0.8298(13) 0.094(6) Uani 1 1 d . . .
H77A H 0.3077 0.8181 0.7540 0.141 Uiso 1 1 calc R . .
H77B H 0.2826 0.8174 0.8684 0.141 Uiso 1 1 calc R . .
H77C H 0.3330 0.8110 0.8619 0.141 Uiso 1 1 calc R . .
C78 C 0.3233(6) 0.9201(6) 0.8074(12) 0.079(5) Uani 1 1 d . . .
H78A H 0.2916 0.9077 0.8506 0.119 Uiso 1 1 calc R . .
H78B H 0.3141 0.9150 0.7308 0.119 Uiso 1 1 calc R . .
H78C H 0.3469 0.9572 0.8214 0.119 Uiso 1 1 calc R . .
C79 C 0.3740(6) 0.9023(8) 0.9608(10) 0.105(8) Uani 1 1 d . . .
H79A H 0.3462 0.8814 1.0120 0.157 Uiso 1 1 calc R . .
H79B H 0.3875 0.9394 0.9751 0.157 Uiso 1 1 calc R . .
H79C H 0.4023 0.8944 0.9687 0.157 Uiso 1 1 calc R . .
O80 O 0.5112(3) 1.0127(3) 0.7239(6) 0.035(2) Uani 1 1 d . . .
C81 C 0.4903(6) 1.0471(5) 0.7620(11) 0.056(4) Uani 1 1 d . . .
H81A H 0.4750 1.0366 0.8348 0.067 Uiso 1 1 calc R . .
H81B H 0.4632 1.0449 0.7121 0.067 Uiso 1 1 calc R . .
C82 C 0.5384(8) 1.1036(6) 0.7637(16) 0.101(7) Uani 1 1 d . . .
H82A H 0.5569 1.1111 0.8335 0.121 Uiso 1 1 calc R . .
H82B H 0.5275 1.1298 0.7509 0.121 Uiso 1 1 calc R . .
C83 C 0.5746(7) 1.1038(6) 0.6674(13) 0.081(6) Uani 1 1 d . . .
H83A H 0.5618 1.1073 0.5961 0.098 Uiso 1 1 calc R . .
H83B H 0.6114 1.1314 0.6766 0.098 Uiso 1 1 calc R . .
C84 C 0.5670(6) 1.0472(5) 0.6850(10) 0.052(4) Uani 1 1 d . . .
H84A H 0.5727 1.0336 0.6167 0.062 Uiso 1 1 calc R . .
H84B H 0.5920 1.0483 0.7392 0.062 Uiso 1 1 calc R . .
Ti85 Ti 0.11626(8) 0.25817(8) 0.75160(17) 0.0225(5) Uani 1 1 d . . .
N86 N 0.1552(3) 0.2279(3) 0.8275(6) 0.024(2) Uani 1 1 d . . .
C87 C 0.2056(5) 0.2425(5) 0.7790(9) 0.041(3) Uani 1 1 d . . .
C88 C 0.2129(4) 0.2550(4) 0.6594(9) 0.030(3) Uani 1 1 d . . .
H88 H 0.2476 0.2685 0.6347 0.036 Uiso 1 1 calc R . .
C89 C 0.1752(4) 0.2498(4) 0.5738(9) 0.029(3) Uani 1 1 d . . .
N90 N 0.1232(3) 0.2420(4) 0.5938(7) 0.027(2) Uani 1 1 d . . .
C91 C 0.1422(4) 0.2014(5) 0.9367(9) 0.028(3) Uani 1 1 d . . .
C92 C 0.1537(5) 0.2324(5) 1.0363(9) 0.035(3) Uani 1 1 d . . .
C93 C 0.1344(6) 0.2035(6) 1.1381(10) 0.054(4) Uani 1 1 d . . .
H93 H 0.1420 0.2225 1.2035 0.065 Uiso 1 1 calc R . .
C94 C 0.1053(6) 0.1490(6) 1.1422(10) 0.049(4) Uani 1 1 d . . .
H94 H 0.0917 0.1318 1.2088 0.059 Uiso 1 1 calc R . .
C95 C 0.0962(5) 0.1192(5) 1.0449(11) 0.049(4) Uani 1 1 d . . .
H95 H 0.0782 0.0823 1.0488 0.058 Uiso 1 1 calc R . .
C96 C 0.1143(5) 0.1448(5) 0.9394(10) 0.039(3) Uani 1 1 d . . .
C97 C 0.1006(6) 0.1096(5) 0.8377(10) 0.057(4) Uani 1 1 d . . .
H97 H 0.0949 0.1284 0.7773 0.068 Uiso 1 1 calc R . .
C98 C 0.0516(6) 0.0549(6) 0.8448(13) 0.091(6) Uani 1 1 d . . .
H98A H 0.0619 0.0291 0.8620 0.137 Uiso 1 1 calc R . .
H98B H 0.0333 0.0462 0.7756 0.137 Uiso 1 1 calc R . .
H98C H 0.0285 0.0548 0.9013 0.137 Uiso 1 1 calc R . .
C99 C 0.1494(7) 0.1018(6) 0.8035(12) 0.105(7) Uani 1 1 d . . .
H99A H 0.1405 0.0805 0.7382 0.158 Uiso 1 1 calc R . .
H99B H 0.1569 0.0843 0.8620 0.158 Uiso 1 1 calc R . .
H99C H 0.1802 0.1359 0.7898 0.158 Uiso 1 1 calc R . .
C100 C 0.1871(6) 0.2951(6) 1.0372(10) 0.050(4) Uani 1 1 d . . .
H100 H 0.2001 0.3068 0.9623 0.061 Uiso 1 1 calc R . .
C101 C 0.2357(6) 0.3155(6) 1.1129(11) 0.083(6) Uani 1 1 d . . .
H10A H 0.2568 0.3001 1.0912 0.124 Uiso 1 1 calc R . .
H10B H 0.2240 0.3057 1.1874 0.124 Uiso 1 1 calc R . .
H10C H 0.2566 0.3535 1.1074 0.124 Uiso 1 1 calc R . .
C102 C 0.1512(7) 0.3187(6) 1.0687(10) 0.078(6) Uani 1 1 d . . .
H10D H 0.1415 0.3117 1.1449 0.117 Uiso 1 1 calc R . .
H10E H 0.1196 0.3025 1.0244 0.117 Uiso 1 1 calc R . .
H10F H 0.1702 0.3564 1.0564 0.117 Uiso 1 1 calc R . .
C103 C 0.2502(5) 0.2468(5) 0.8373(10) 0.052(4) Uani 1 1 d . . .
H10G H 0.2477 0.2400 0.9123 0.063 Uiso 1 1 calc R . .
H10H H 0.2818 0.2565 0.8002 0.063 Uiso 1 1 calc R . .
C104 C 0.1956(5) 0.2577(5) 0.4563(8) 0.033(3) Uani 1 1 d . . .
H10I H 0.1863 0.2809 0.4183 0.050 Uiso 1 1 calc R . .
H10J H 0.1797 0.2239 0.4195 0.050 Uiso 1 1 calc R . .
H10K H 0.2335 0.2731 0.4568 0.050 Uiso 1 1 calc R . .
C105 C 0.0863(4) 0.2270(5) 0.5013(8) 0.024(3) Uani 1 1 d . . .
C106 C 0.0590(4) 0.1711(4) 0.4608(9) 0.023(3) Uani 1 1 d . . .
C107 C 0.0273(5) 0.1594(5) 0.3691(9) 0.039(3) Uani 1 1 d . . .
H107 H 0.0108 0.1251 0.3408 0.046 Uiso 1 1 calc R . .
C108 C 0.0194(5) 0.1979(5) 0.3177(10) 0.042(3) Uani 1 1 d . . .
H108 H -0.0028 0.1883 0.2567 0.050 Uiso 1 1 calc R . .
C109 C 0.0431(5) 0.2484(5) 0.3542(9) 0.044(4) Uani 1 1 d . . .
H109 H 0.0384 0.2735 0.3164 0.053 Uiso 1 1 calc R . .
C110 C 0.0757(5) 0.2636(5) 0.4506(9) 0.035(3) Uani 1 1 d . . .
C111 C 0.1023(6) 0.3243(5) 0.4895(10) 0.048(4) Uani 1 1 d . . .
H111 H 0.1192 0.3264 0.5605 0.058 Uiso 1 1 calc R . .
C112 C 0.1453(7) 0.3645(6) 0.4164(14) 0.094(6) Uani 1 1 d . . .
H11A H 0.1602 0.3991 0.4490 0.141 Uiso 1 1 calc R . .
H11B H 0.1304 0.3647 0.3459 0.141 Uiso 1 1 calc R . .
H11C H 0.1726 0.3553 0.4073 0.141 Uiso 1 1 calc R . .
C113 C 0.0586(6) 0.3393(6) 0.5121(11) 0.075(5) Uani 1 1 d . . .
H11D H 0.0404 0.3374 0.4448 0.112 Uiso 1 1 calc R . .
H11E H 0.0749 0.3749 0.5407 0.112 Uiso 1 1 calc R . .
H11F H 0.0336 0.3150 0.5647 0.112 Uiso 1 1 calc R . .
C114 C 0.0656(5) 0.1280(4) 0.5235(9) 0.034(3) Uani 1 1 d . . .
H114 H 0.0895 0.1456 0.5856 0.041 Uiso 1 1 calc R . .
C115 C 0.0126(5) 0.0856(5) 0.5704(10) 0.053(4) Uani 1 1 d . . .
H11G H 0.0161 0.0564 0.5975 0.079 Uiso 1 1 calc R . .
H11H H -0.0140 0.0731 0.5139 0.079 Uiso 1 1 calc R . .
H11I H 0.0024 0.1005 0.6296 0.079 Uiso 1 1 calc R . .
C116 C 0.0916(6) 0.1020(6) 0.4508(11) 0.071(5) Uani 1 1 d . . .
H11J H 0.0661 0.0784 0.3981 0.106 Uiso 1 1 calc R . .
H11K H 0.1025 0.0824 0.4971 0.106 Uiso 1 1 calc R . .
H11L H 0.1220 0.1294 0.4130 0.106 Uiso 1 1 calc R . .
C117 C 0.0443(4) 0.2292(4) 0.7949(8) 0.019(2) Uiso 1 1 d . . .
H117 H 0.0320 0.2374 0.7314 0.023 Uiso 1 1 calc R . .
C118 C -0.0071(4) 0.2029(5) 0.8564(9) 0.031(3) Uani 1 1 d . . .
C119 C 0.0063(5) 0.2019(7) 0.9859(10) 0.073(5) Uani 1 1 d . . .
H11M H 0.0247 0.2376 1.0139 0.109 Uiso 1 1 calc R . .
H11N H 0.0284 0.1862 0.9942 0.109 Uiso 1 1 calc R . .
H11O H -0.0262 0.1814 1.0260 0.109 Uiso 1 1 calc R . .
C120 C -0.0373(5) 0.2325(6) 0.8497(10) 0.059(4) Uani 1 1 d . . .
H12A H -0.0427 0.2380 0.7740 0.088 Uiso 1 1 calc R . .
H12B H -0.0174 0.2664 0.8856 0.088 Uiso 1 1 calc R . .
H12C H -0.0712 0.2122 0.8852 0.088 Uiso 1 1 calc R . .
C121 C -0.0447(6) 0.1405(5) 0.8219(12) 0.076(5) Uani 1 1 d . . .
H12D H -0.0279 0.1207 0.8445 0.114 Uiso 1 1 calc R . .
H12E H -0.0495 0.1378 0.7436 0.114 Uiso 1 1 calc R . .
H12F H -0.0787 0.1263 0.8572 0.114 Uiso 1 1 calc R . .
O122 O 0.1528(3) 0.3418(3) 0.7752(6) 0.033(2) Uani 1 1 d . . .
C123 C 0.2087(5) 0.3777(5) 0.7410(12) 0.049(4) Uani 1 1 d . . .
H12G H 0.2164 0.3663 0.6719 0.059 Uiso 1 1 calc R . .
H12H H 0.2334 0.3792 0.7965 0.059 Uiso 1 1 calc R . .
C124 C 0.2117(6) 0.4345(5) 0.7282(11) 0.068(5) Uani 1 1 d . . .
H12I H 0.2476 0.4637 0.7389 0.082 Uiso 1 1 calc R . .
H12J H 0.1989 0.4379 0.6568 0.082 Uiso 1 1 calc R . .
C125 C 0.1742(6) 0.4318(5) 0.8216(11) 0.059(4) Uani 1 1 d . . .
H12K H 0.1910 0.4375 0.8931 0.071 Uiso 1 1 calc R . .
H12L H 0.1625 0.4575 0.8107 0.071 Uiso 1 1 calc R . .
C126 C 0.1289(5) 0.3754(5) 0.8088(9) 0.044(4) Uani 1 1 d . . .
H12M H 0.1098 0.3626 0.8776 0.053 Uiso 1 1 calc R . .
H12N H 0.1042 0.3737 0.7531 0.053 Uiso 1 1 calc R . .
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 C33 1.864(11) . ?
Ti1 N6 1.942(9) . ?
Ti1 N2 1.993(8) . ?
Ti1 O38 2.130(8) . ?
N2 C3 1.424(12) . ?
N2 C7 1.462(12) . ?
C3 C4 1.391(13) . ?
C3 C19 1.549(13) . ?
C4 C5 1.506(13) . ?
C5 C20 1.413(14) . ?
C5 N6 1.476(12) . ?
N6 C21 1.528(12) . ?
C7 C8 1.448(14) . ?
C7 C12 1.460(14) . ?
C8 C9 1.391(14) . ?
C8 C16 1.558(15) . ?
C9 C10 1.388(15) . ?
C10 C11 1.398(16) . ?
C11 C12 1.409(15) . ?
C12 C13 1.585(16) . ?
C13 C15 1.552(16) . ?
C13 C14 1.609(16) . ?
C16 C18 1.577(15) . ?
C16 C17 1.595(15) . ?
C21 C22 1.416(16) . ?
C21 C26 1.455(16) . ?
C22 C23 1.462(15) . ?
C22 C30 1.541(16) . ?
C23 C24 1.401(18) . ?
C24 C25 1.370(18) . ?
C25 C26 1.452(15) . ?
C26 C27 1.611(17) . ?
C27 C29 1.512(18) . ?
C27 C28 1.566(18) . ?
C30 C32 1.546(16) . ?
C30 C31 1.577(18) . ?
C33 C34 1.581(15) . ?
C35 C34 1.543(15) . ?
C36 C34 1.585(15) . ?
C34 C37 1.557(17) . ?
O38 C42 1.503(13) . ?
O38 C39 1.520(13) . ?
C39 C40 1.557(17) . ?
C40 C41 1.38(2) . ?
C41 C42 1.61(2) . ?
Ti43 C75 1.881(12) . ?
Ti43 N44 1.988(8) . ?
Ti43 N48 2.014(8) . ?
Ti43 O80 2.132(8) . ?
N44 C45 1.440(13) . ?
N44 C49 1.528(12) . ?
C45 C61 1.344(14) . ?
C45 C46 1.545(14) . ?
C46 C47 1.393(14) . ?
C47 N48 1.426(13) . ?
C47 C62 1.543(13) . ?
N48 C63 1.464(13) . ?
C49 C50 1.417(15) . ?
C49 C54 1.428(15) . ?
C50 C51 1.477(15) . ?
C50 C58 1.553(16) . ?
C51 C52 1.426(18) . ?
C52 C53 1.408(19) . ?
C53 C54 1.423(14) . ?
C54 C55 1.607(17) . ?
C55 C56 1.543(16) . ?
C55 C57 1.561(16) . ?
C58 C59 1.541(15) . ?
C58 C60 1.584(16) . ?
C63 C64 1.420(15) . ?
C63 C68 1.463(15) . ?
C64 C65 1.420(14) . ?
C64 C72 1.559(15) . ?
C65 C66 1.397(16) . ?
C66 C67 1.415(16) . ?
C67 C68 1.422(15) . ?
C68 C69 1.539(16) . ?
C69 C70 1.546(17) . ?
C69 C71 1.564(16) . ?
C72 C74 1.571(15) . ?
C72 C73 1.582(15) . ?
C75 C76 1.578(16) . ?
C76 C77 1.531(19) . ?
C76 C78 1.535(17) . ?
C76 C79 1.602(17) . ?
O80 C81 1.480(13) . ?
O80 C84 1.491(15) . ?
C81 C82 1.534(19) . ?
C82 C83 1.57(2) . ?
C83 C84 1.558(17) . ?
Ti85 C117 1.896(10) . ?
Ti85 N86 1.974(8) . ?
Ti85 N90 2.010(9) . ?
Ti85 O122 2.128(8) . ?
N86 C87 1.434(14) . ?
N86 C91 1.486(12) . ?
C87 C103 1.425(16) . ?
C87 C88 1.489(14) . ?
C88 C89 1.463(14) . ?
C89 N90 1.433(13) . ?
C89 C104 1.521(13) . ?
N90 C105 1.461(12) . ?
C91 C96 1.424(15) . ?
C91 C92 1.447(15) . ?
C92 C93 1.444(16) . ?
C92 C100 1.575(18) . ?
C93 C94 1.371(18) . ?
C94 C95 1.412(17) . ?
C95 C96 1.444(15) . ?
C96 C97 1.525(17) . ?
C97 C98 1.514(18) . ?
C97 C99 1.60(2) . ?
C100 C101 1.534(16) . ?
C100 C102 1.555(17) . ?
C105 C110 1.391(15) . ?
C105 C106 1.489(15) . ?
C106 C107 1.376(14) . ?
C106 C114 1.556(14) . ?
C107 C108 1.395(16) . ?
C108 C109 1.346(16) . ?
C109 C110 1.430(14) . ?
C110 C111 1.602(16) . ?
C111 C112 1.501(19) . ?
C111 C113 1.559(17) . ?
C114 C115 1.520(16) . ?
C114 C116 1.579(16) . ?
C117 C118 1.494(14) . ?
C118 C120 1.506(15) . ?
C118 C119 1.627(15) . ?
C118 C121 1.634(17) . ?
O122 C123 1.484(13) . ?
O122 C126 1.507(13) . ?
C123 C124 1.613(17) . ?
C124 C125 1.549(19) . ?
C125 C126 1.512(16) . ?
