#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:05:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178710 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/21/4082195.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_4082195
loop_
_publ_author_name
'Groom, Laura R.'
'Schwarz, Andrew D.'
'Nova, Ainara'
'Clot, Eric'
'Mountford, Philip'
_publ_section_title
;
 Synthesis and Reactions of a Cyclopentadienyl-Amidinate
 Titaniumtert-Butoxyimido Compound
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7520
_journal_paper_doi               10.1021/om401008a
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C46 H68 N4 O2 Ti2'
_chemical_formula_sum            'C46 H68 N4 O2 Ti2'
_chemical_formula_weight         804.87
_chemical_name_systematic
;
[Cp*Ti{PhC(NiPr)2}(mu-O)]2
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 110.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.088(6)
_cell_length_b                   10.816(2)
_cell_length_c                   26.575(5)
_cell_measurement_reflns_used    20475
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     8625(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37605
_diffrn_reflns_theta_full        26.931
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         5.104
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0811
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         12385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.0007140
_refine_ls_shift/su_mean         0.0000258
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.961 0.706 0.577 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0867
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0564
_reflns_limit_h_max              38
_reflns_limit_h_min              -41
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                13687
_reflns_number_total             19606
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.58
_oxford_diffrn_Wilson_scale      29.38
_oxford_refine_ls_r_factor_ref   0.0468
_oxford_refine_ls_scale          0.1887(2)
_oxford_reflns_number_all        19606
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            om401008a_si_002.cif
_cod_data_source_block           compound_23
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4082195
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Ti1 Ti 0.223368(14) 0.45988(4) -0.052085(16) 0.0201 1.0000 Uani .
Ti2 Ti 0.276439(14) 0.57252(4) 0.045578(17) 0.0208 1.0000 Uani .
Ti3 Ti 0.512489(12) 0.97415(3) 0.055403(14) 0.0137 1.0000 Uani .
Ti4 Ti 0.011390(13) 0.97333(3) 0.055176(15) 0.0148 1.0000 Uani .
N1 N 0.25809(6) 0.36834(18) -0.09967(8) 0.0216 1.0000 Uani .
N2 N 0.22385(7) 0.54730(18) -0.12642(8) 0.0240 1.0000 Uani .
N3 N 0.27908(7) 0.47368(19) 0.11966(8) 0.0247 1.0000 Uani .
N4 N 0.24201(7) 0.64924(19) 0.09539(8) 0.0238 1.0000 Uani .
N101 N 0.55927(6) 1.10566(16) 0.10884(8) 0.0199 1.0000 Uani .
N102 N 0.48848(6) 1.10538(17) 0.10250(7) 0.0188 1.0000 Uani .
N201 N 0.05919(6) 1.10133(17) 0.10975(8) 0.0201 1.0000 Uani .
N202 N -0.01186(6) 1.10605(17) 0.10172(8) 0.0211 1.0000 Uani .
O1 O 0.22968(5) 0.61255(15) -0.01739(7) 0.0241 1.0000 Uani .
O2 O 0.27022(5) 0.42064(16) 0.01075(6) 0.0243 1.0000 Uani .
O101 O 0.46122(5) 1.00215(14) -0.00383(6) 0.0189 1.0000 Uani .
O201 O -0.03889(5) 1.00466(15) -0.00476(6) 0.0200 1.0000 Uani .
C1 C 0.25122(8) 0.4623(2) -0.13358(9) 0.0225 1.0000 Uani .
C2 C 0.27238(8) 0.4703(2) -0.17597(10) 0.0254 1.0000 Uani .
C3 C 0.25165(10) 0.4115(3) -0.22523(11) 0.0396 1.0000 Uani .
C4 C 0.27058(11) 0.4133(3) -0.26495(12) 0.0475 1.0000 Uani .
C5 C 0.31070(11) 0.4729(3) -0.25566(12) 0.0419 1.0000 Uani .
C6 C 0.33151(11) 0.5305(3) -0.20744(13) 0.0401 1.0000 Uani .
C7 C 0.31256(10) 0.5301(3) -0.16764(11) 0.0340 1.0000 Uani .
C8 C 0.29088(8) 0.2716(2) -0.09788(10) 0.0266 1.0000 Uani .
C9 C 0.31242(9) 0.2218(3) -0.04138(11) 0.0350 1.0000 Uani .
C10 C 0.27158(11) 0.1674(3) -0.13717(13) 0.0466 1.0000 Uani .
C11 C 0.21596(9) 0.6661(2) -0.15572(10) 0.0285 1.0000 Uani .
C12 C 0.18743(12) 0.6550(3) -0.21549(12) 0.0478 1.0000 Uani .
C13 C 0.19524(11) 0.7593(3) -0.12860(13) 0.0420 1.0000 Uani .
C14 C 0.14958(10) 0.4552(3) -0.04916(15) 0.0406 1.0000 Uani .
C15 C 0.17247(9) 0.3522(3) -0.02115(10) 0.0322 1.0000 Uani .
C16 C 0.17943(8) 0.2703(2) -0.05912(12) 0.0322 1.0000 Uani .
C17 C 0.16034(9) 0.3275(3) -0.10988(10) 0.0333 1.0000 Uani .
C18 C 0.14196(9) 0.4402(3) -0.10303(14) 0.0421 1.0000 Uani .
C19 C 0.13306(14) 0.5578(4) -0.0223(2) 0.0826 1.0000 Uani .
C20 C 0.18329(13) 0.3238(5) 0.03719(13) 0.0712 1.0000 Uani .
C21 C 0.19836(12) 0.1424(3) -0.0477(2) 0.0684 1.0000 Uani .
C22 C 0.15696(12) 0.2751(5) -0.16364(15) 0.0729 1.0000 Uani .
C23 C 0.11202(12) 0.5208(5) -0.1471(2) 0.0893 1.0000 Uani .
C24 C 0.25007(8) 0.5514(2) 0.12760(9) 0.0230 1.0000 Uani .
C25 C 0.22784(9) 0.5304(2) 0.16808(10) 0.0268 1.0000 Uani .
C26 C 0.25097(11) 0.5558(3) 0.22209(11) 0.0386 1.0000 Uani .
C27 C 0.23032(13) 0.5397(3) 0.25962(13) 0.0502 1.0000 Uani .
C28 C 0.18700(14) 0.4989(3) 0.24376(15) 0.0520 1.0000 Uani .
C29 C 0.16383(12) 0.4738(3) 0.19092(16) 0.0487 1.0000 Uani .
C30 C 0.18387(10) 0.4900(3) 0.15251(13) 0.0376 1.0000 Uani .
C31 C 0.28935(9) 0.3538(2) 0.14701(11) 0.0303 1.0000 Uani .
C32 C 0.32887(13) 0.3599(3) 0.19961(14) 0.0568 1.0000 Uani .
C33 C 0.29890(11) 0.2560(3) 0.11137(14) 0.0446 1.0000 Uani .
C34 C 0.20886(8) 0.7439(2) 0.09505(10) 0.0268 1.0000 Uani .
C35 C 0.22180(10) 0.8201(3) 0.14646(11) 0.0374 1.0000 Uani .
C36 C 0.19983(10) 0.8288(3) 0.04691(11) 0.0371 1.0000 Uani .
C37 C 0.34951(9) 0.6546(3) 0.10828(10) 0.0357 1.0000 Uani .
C38 C 0.32642(10) 0.7598(3) 0.08191(13) 0.0377 1.0000 Uani .
C39 C 0.31719(9) 0.7488(3) 0.02765(12) 0.0340 1.0000 Uani .
C40 C 0.33487(8) 0.6353(2) 0.01838(10) 0.0250 1.0000 Uani .
C41 C 0.35633(8) 0.5763(3) 0.06854(11) 0.0293 1.0000 Uani .
C42 C 0.36866(13) 0.6394(4) 0.16826(12) 0.0614 1.0000 Uani .
C43 C 0.31992(13) 0.8746(3) 0.11099(18) 0.0606 1.0000 Uani .
C44 C 0.29481(12) 0.8453(3) -0.01437(16) 0.0529 1.0000 Uani .
C45 C 0.33581(10) 0.5923(3) -0.03507(11) 0.0366 1.0000 Uani .
C46 C 0.38352(11) 0.4615(3) 0.07784(16) 0.0489 1.0000 Uani .
C101 C 0.52711(8) 1.1646(2) 0.11990(8) 0.0179 1.0000 Uani .
C102 C 0.53401(8) 1.2872(2) 0.14860(9) 0.0212 1.0000 Uani .
C103 C 0.54836(10) 1.2914(2) 0.20466(10) 0.0309 1.0000 Uani .
C104 C 0.55490(11) 1.4037(3) 0.23141(11) 0.0386 1.0000 Uani .
C105 C 0.54699(11) 1.5130(2) 0.20263(11) 0.0355 1.0000 Uani .
C106 C 0.53250(10) 1.5105(2) 0.14714(11) 0.0342 1.0000 Uani .
C107 C 0.52625(9) 1.3980(2) 0.12017(10) 0.0261 1.0000 Uani .
C108 C 0.60382(8) 1.1603(2) 0.12160(10) 0.0240 1.0000 Uani .
C109 C 0.63362(9) 1.1422(3) 0.18065(11) 0.0349 1.0000 Uani .
C110 C 0.62697(8) 1.1074(2) 0.08564(11) 0.0299 1.0000 Uani .
C111 C 0.44771(8) 1.1612(2) 0.10620(10) 0.0239 1.0000 Uani .
C112 C 0.44534(10) 1.1524(3) 0.16250(11) 0.0362 1.0000 Uani .
C113 C 0.40666(8) 1.1040(3) 0.06538(11) 0.0300 1.0000 Uani .
C114 C 0.49126(8) 0.7623(2) 0.05511(9) 0.0202 1.0000 Uani .
C115 C 0.48749(8) 0.81039(19) 0.10272(9) 0.0200 1.0000 Uani .
C116 C 0.53085(8) 0.8430(2) 0.13797(9) 0.0191 1.0000 Uani .
C117 C 0.56139(8) 0.8104(2) 0.11250(9) 0.0199 1.0000 Uani .
C118 C 0.53722(8) 0.76299(19) 0.06128(9) 0.0192 1.0000 Uani .
C119 C 0.45499(10) 0.7023(2) 0.00970(11) 0.0335 1.0000 Uani .
C120 C 0.44643(9) 0.8075(3) 0.11714(13) 0.0352 1.0000 Uani .
C121 C 0.54264(9) 0.8931(2) 0.19387(9) 0.0291 1.0000 Uani .
C122 C 0.61130(9) 0.8079(2) 0.13907(12) 0.0328 1.0000 Uani .
C123 C 0.55650(10) 0.7055(2) 0.02294(11) 0.0313 1.0000 Uani .
C201 C 0.02733(8) 1.1630(2) 0.12012(8) 0.0195 1.0000 Uani .
C202 C 0.03434(8) 1.2858(2) 0.14860(9) 0.0219 1.0000 Uani .
C203 C 0.04967(10) 1.2915(2) 0.20452(10) 0.0319 1.0000 Uani .
C204 C 0.05563(11) 1.4043(3) 0.23106(11) 0.0369 1.0000 Uani .
C205 C 0.04594(10) 1.5129(2) 0.20162(11) 0.0358 1.0000 Uani .
C206 C 0.03056(10) 1.5090(2) 0.14607(11) 0.0347 1.0000 Uani .
C207 C 0.02500(9) 1.3956(2) 0.11978(10) 0.0270 1.0000 Uani .
C208 C 0.10417(8) 1.1533(2) 0.12188(10) 0.0242 1.0000 Uani .
C209 C 0.13398(9) 1.1409(3) 0.18123(11) 0.0364 1.0000 Uani .
C210 C 0.12675(8) 1.0925(3) 0.08695(11) 0.0314 1.0000 Uani .
C211 C -0.05199(8) 1.1623(2) 0.10682(10) 0.0244 1.0000 Uani .
C212 C -0.05366(10) 1.1469(3) 0.16324(11) 0.0364 1.0000 Uani .
C213 C -0.09384(8) 1.1094(3) 0.06489(11) 0.0318 1.0000 Uani .
C214 C 0.02616(8) 0.8402(2) 0.13700(9) 0.0224 1.0000 Uani .
C215 C 0.05775(8) 0.8079(2) 0.11335(9) 0.0203 1.0000 Uani .
C216 C 0.03454(8) 0.7616(2) 0.06141(9) 0.0207 1.0000 Uani .
C217 C -0.01172(8) 0.7626(2) 0.05325(9) 0.0214 1.0000 Uani .
C218 C -0.01681(8) 0.8092(2) 0.10018(10) 0.0227 1.0000 Uani .
C219 C 0.03692(11) 0.8890(2) 0.19305(10) 0.0344 1.0000 Uani .
C220 C 0.10716(9) 0.8039(3) 0.14191(12) 0.0350 1.0000 Uani .
C221 C 0.05483(10) 0.7050(2) 0.02414(11) 0.0327 1.0000 Uani .
C222 C -0.04731(10) 0.7042(2) 0.00649(11) 0.0350 1.0000 Uani .
C223 C -0.05916(10) 0.8054(3) 0.11211(14) 0.0410 1.0000 Uani .
H31 H 0.2240 0.3703 -0.2314 0.0503 1.0000 Uiso R
H41 H 0.2555 0.3741 -0.2989 0.0594 1.0000 Uiso R
H51 H 0.3237 0.4741 -0.2830 0.0546 1.0000 Uiso R
H61 H 0.3596 0.5705 -0.2009 0.0509 1.0000 Uiso R
H71 H 0.3272 0.5708 -0.1341 0.0441 1.0000 Uiso R
H81 H 0.3152 0.3104 -0.1085 0.0348 1.0000 Uiso R
H91 H 0.3340 0.1579 -0.0419 0.0572 1.0000 Uiso R
H92 H 0.3267 0.2877 -0.0163 0.0574 1.0000 Uiso R
H93 H 0.2901 0.1826 -0.0300 0.0569 1.0000 Uiso R
H101 H 0.2498 0.1241 -0.1251 0.0776 1.0000 Uiso R
H102 H 0.2571 0.1990 -0.1736 0.0766 1.0000 Uiso R
H103 H 0.2954 0.1108 -0.1361 0.0767 1.0000 Uiso R
H111 H 0.2458 0.7006 -0.1541 0.0395 1.0000 Uiso R
H121 H 0.1592 0.6202 -0.2152 0.0771 1.0000 Uiso R
H122 H 0.2016 0.5999 -0.2340 0.0775 1.0000 Uiso R
H123 H 0.1821 0.7372 -0.2323 0.0769 1.0000 Uiso R
H131 H 0.1967 0.8422 -0.1429 0.0660 1.0000 Uiso R
H132 H 0.2114 0.7577 -0.0907 0.0658 1.0000 Uiso R
H133 H 0.1648 0.7358 -0.1352 0.0661 1.0000 Uiso R
H191 H 0.1254 0.6259 -0.0492 0.1322 1.0000 Uiso R
H192 H 0.1563 0.5827 0.0120 0.1327 1.0000 Uiso R
H193 H 0.1061 0.5315 -0.0165 0.1322 1.0000 Uiso R
H201 H 0.1550 0.3263 0.0442 0.1177 1.0000 Uiso R
H202 H 0.2035 0.3863 0.0588 0.1182 1.0000 Uiso R
H203 H 0.1976 0.2413 0.0449 0.1192 1.0000 Uiso R
H211 H 0.2030 0.1110 -0.0815 0.1108 1.0000 Uiso R
H212 H 0.2260 0.1424 -0.0158 0.1105 1.0000 Uiso R
H213 H 0.1767 0.0901 -0.0397 0.1103 1.0000 Uiso R
H221 H 0.1325 0.3206 -0.1903 0.1201 1.0000 Uiso R
H222 H 0.1848 0.2857 -0.1700 0.1198 1.0000 Uiso R
H223 H 0.1494 0.1874 -0.1637 0.1199 1.0000 Uiso R
H231 H 0.1201 0.5074 -0.1792 0.1360 1.0000 Uiso R
H232 H 0.1160 0.6077 -0.1357 0.1368 1.0000 Uiso R
H233 H 0.0812 0.4954 -0.1547 0.1362 1.0000 Uiso R
H261 H 0.2813 0.5856 0.2329 0.0493 1.0000 Uiso R
H271 H 0.2465 0.5575 0.2965 0.0633 1.0000 Uiso R
H281 H 0.1731 0.4876 0.2694 0.0644 1.0000 Uiso R
H291 H 0.1339 0.4443 0.1802 0.0597 1.0000 Uiso R
H301 H 0.1672 0.4733 0.1151 0.0489 1.0000 Uiso R
H311 H 0.2628 0.3255 0.1550 0.0392 1.0000 Uiso R
H321 H 0.3321 0.2791 0.2167 0.0898 1.0000 Uiso R
H322 H 0.3557 0.3811 0.1919 0.0907 1.0000 Uiso R
H323 H 0.3227 0.4214 0.2231 0.0901 1.0000 Uiso R
H331 H 0.2735 0.2492 0.0775 0.0716 1.0000 Uiso R
H332 H 0.3252 0.2790 0.1046 0.0713 1.0000 Uiso R
H333 H 0.3042 0.1771 0.1308 0.0704 1.0000 Uiso R
H341 H 0.1802 0.7006 0.0910 0.0352 1.0000 Uiso R
H351 H 0.2230 0.7703 0.1773 0.0636 1.0000 Uiso R
H352 H 0.2507 0.8554 0.1524 0.0637 1.0000 Uiso R
H353 H 0.2006 0.8869 0.1414 0.0627 1.0000 Uiso R
H361 H 0.1732 0.8797 0.0427 0.0589 1.0000 Uiso R
H362 H 0.2261 0.8816 0.0518 0.0598 1.0000 Uiso R
H363 H 0.1942 0.7790 0.0148 0.0583 1.0000 Uiso R
H421 H 0.3845 0.5565 0.1753 0.1012 1.0000 Uiso R
H422 H 0.3886 0.7091 0.1837 0.1013 1.0000 Uiso R
H423 H 0.3444 0.6406 0.1823 0.1011 1.0000 Uiso R
H431 H 0.3123 0.8473 0.1422 0.0994 1.0000 Uiso R
H432 H 0.3481 0.9220 0.1249 0.0995 1.0000 Uiso R
H433 H 0.2954 0.9242 0.0852 0.1000 1.0000 Uiso R
H441 H 0.2864 0.8054 -0.0507 0.0828 1.0000 Uiso R
H442 H 0.3154 0.9148 -0.0104 0.0823 1.0000 Uiso R
H443 H 0.2682 0.8756 -0.0079 0.0821 1.0000 Uiso R
H451 H 0.3347 0.5009 -0.0364 0.0584 1.0000 Uiso R
H452 H 0.3630 0.6244 -0.0398 0.0580 1.0000 Uiso R
H453 H 0.3091 0.6285 -0.0629 0.0584 1.0000 Uiso R
H461 H 0.3696 0.4051 0.0467 0.0773 1.0000 Uiso R
H462 H 0.4140 0.4810 0.0804 0.0778 1.0000 Uiso R
H463 H 0.3845 0.4240 0.1124 0.0776 1.0000 Uiso R
H1031 H 0.5537 1.2161 0.2245 0.0385 1.0000 Uiso R
H1041 H 0.5648 1.4052 0.2694 0.0470 1.0000 Uiso R
H1051 H 0.5513 1.5891 0.2213 0.0445 1.0000 Uiso R
H1061 H 0.5270 1.5848 0.1274 0.0431 1.0000 Uiso R
H1071 H 0.5168 1.3967 0.0824 0.0335 1.0000 Uiso R
H1081 H 0.6002 1.2513 0.1150 0.0315 1.0000 Uiso R
H1091 H 0.6624 1.1800 0.1869 0.0578 1.0000 Uiso R
H1092 H 0.6204 1.1799 0.2048 0.0580 1.0000 Uiso R
H1093 H 0.6373 1.0546 0.1885 0.0581 1.0000 Uiso R
H1101 H 0.6300 1.0187 0.0907 0.0490 1.0000 Uiso R
H1102 H 0.6100 1.1242 0.0483 0.0487 1.0000 Uiso R
H1103 H 0.6565 1.1442 0.0950 0.0490 1.0000 Uiso R
H1111 H 0.4485 1.2508 0.0978 0.0307 1.0000 Uiso R
H1121 H 0.4476 1.0660 0.1727 0.0583 1.0000 Uiso R
H1122 H 0.4696 1.1978 0.1885 0.0581 1.0000 Uiso R
H1123 H 0.4169 1.1850 0.1611 0.0581 1.0000 Uiso R
H1131 H 0.3802 1.1472 0.0658 0.0477 1.0000 Uiso R
H1132 H 0.4078 1.1068 0.0294 0.0478 1.0000 Uiso R
H1133 H 0.4041 1.0178 0.0748 0.0484 1.0000 Uiso R
H1191 H 0.4542 0.7360 -0.0245 0.0519 1.0000 Uiso R
H1192 H 0.4266 0.7176 0.0134 0.0522 1.0000 Uiso R
H1193 H 0.4606 0.6141 0.0106 0.0523 1.0000 Uiso R
H1201 H 0.4463 0.7319 0.1365 0.0566 1.0000 Uiso R
H1202 H 0.4201 0.8106 0.0848 0.0558 1.0000 Uiso R
H1203 H 0.4464 0.8774 0.1400 0.0556 1.0000 Uiso R
H1211 H 0.5735 0.9172 0.2083 0.0497 1.0000 Uiso R
H1212 H 0.5254 0.9644 0.1940 0.0491 1.0000 Uiso R
H1213 H 0.5371 0.8320 0.2171 0.0491 1.0000 Uiso R
H1221 H 0.6244 0.8269 0.1120 0.0531 1.0000 Uiso R
H1222 H 0.6207 0.8681 0.1679 0.0532 1.0000 Uiso R
H1223 H 0.6201 0.7263 0.1536 0.0532 1.0000 Uiso R
H1231 H 0.5875 0.7300 0.0314 0.0502 1.0000 Uiso R
H1232 H 0.5391 0.7307 -0.0138 0.0498 1.0000 Uiso R
H1233 H 0.5543 0.6168 0.0248 0.0507 1.0000 Uiso R
H2031 H 0.0561 1.2166 0.2246 0.0401 1.0000 Uiso R
H2041 H 0.0662 1.4065 0.2692 0.0463 1.0000 Uiso R
H2051 H 0.0497 1.5899 0.2200 0.0454 1.0000 Uiso R
H2061 H 0.0238 1.5835 0.1259 0.0437 1.0000 Uiso R
H2071 H 0.0144 1.3929 0.0819 0.0347 1.0000 Uiso R
H2081 H 0.1009 1.2437 0.1133 0.0309 1.0000 Uiso R
H2091 H 0.1622 1.1821 0.1863 0.0578 1.0000 Uiso R
H2092 H 0.1203 1.1797 0.2048 0.0580 1.0000 Uiso R
H2093 H 0.1399 1.0535 0.1906 0.0583 1.0000 Uiso R
H2101 H 0.1285 1.0032 0.0929 0.0502 1.0000 Uiso R
H2102 H 0.1107 1.1083 0.0490 0.0492 1.0000 Uiso R
H2103 H 0.1566 1.1254 0.0963 0.0498 1.0000 Uiso R
H2111 H -0.0518 1.2527 0.0999 0.0325 1.0000 Uiso R
H2121 H -0.0536 1.0592 0.1709 0.0592 1.0000 Uiso R
H2122 H -0.0277 1.1860 0.1896 0.0593 1.0000 Uiso R
H2123 H -0.0806 1.1842 0.1651 0.0589 1.0000 Uiso R
H2131 H -0.1197 1.1514 0.0673 0.0516 1.0000 Uiso R
H2132 H -0.0927 1.1189 0.0291 0.0519 1.0000 Uiso R
H2133 H -0.0959 1.0221 0.0723 0.0522 1.0000 Uiso R
H2191 H 0.0107 0.8872 0.2025 0.0551 1.0000 Uiso R
H2192 H 0.0472 0.9731 0.1952 0.0547 1.0000 Uiso R
H2193 H 0.0594 0.8385 0.2187 0.0548 1.0000 Uiso R
H2201 H 0.1149 0.7265 0.1614 0.0567 1.0000 Uiso R
H2202 H 0.1166 0.8716 0.1666 0.0558 1.0000 Uiso R
H2203 H 0.1221 0.8098 0.1158 0.0563 1.0000 Uiso R
H2211 H 0.0393 0.7328 -0.0126 0.0519 1.0000 Uiso R
H2212 H 0.0865 0.7250 0.0347 0.0524 1.0000 Uiso R
H2213 H 0.0519 0.6163 0.0245 0.0521 1.0000 Uiso R
H2221 H -0.0763 0.7207 0.0085 0.0562 1.0000 Uiso R
H2222 H -0.0467 0.7380 -0.0274 0.0561 1.0000 Uiso R
H2223 H -0.0430 0.6156 0.0071 0.0562 1.0000 Uiso R
H2231 H -0.0844 0.8138 0.0789 0.0669 1.0000 Uiso R
H2232 H -0.0591 0.8721 0.1363 0.0668 1.0000 Uiso R
H2233 H -0.0609 0.7275 0.1287 0.0671 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2776 0.4457 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 . Ti1 N2 60.60(8) yes
N1 . Ti1 O1 134.02(8) yes
N2 . Ti1 O1 91.67(7) yes
N1 . Ti1 O2 90.03(8) yes
N2 . Ti1 O2 130.24(8) yes
O1 . Ti1 O2 81.17(8) yes
N1 . Ti1 C14 135.88(10) yes
N2 . Ti1 C14 111.12(11) yes
O1 . Ti1 C14 86.47(9) yes
O2 . Ti1 C14 117.40(10) yes
N1 . Ti1 C15 121.97(9) yes
N2 . Ti1 C15 138.33(9) yes
O1 . Ti1 C15 103.30(9) yes
O2 . Ti1 C15 90.78(9) yes
C14 . Ti1 C15 33.98(10) yes
N1 . Ti1 C16 88.54(9) yes
N2 . Ti1 C16 118.54(9) yes
O1 . Ti1 C16 137.26(9) yes
O2 . Ti1 C16 97.90(9) yes
C14 . Ti1 C16 55.81(9) yes
N1 . Ti1 C17 81.58(9) yes
N2 . Ti1 C17 87.49(9) yes
O1 . Ti1 C17 136.88(9) yes
O2 . Ti1 C17 129.78(9) yes
C14 . Ti1 C17 54.32(10) yes
N1 . Ti1 C18 107.28(10) yes
N2 . Ti1 C18 83.57(10) yes
O1 . Ti1 C18 104.69(10) yes
O2 . Ti1 C18 145.95(9) yes
C14 . Ti1 C18 32.59(11) yes
C15 . Ti1 C16 34.08(9) yes
C15 . Ti1 C17 55.16(9) yes
C16 . Ti1 C17 32.99(9) yes
C15 . Ti1 C18 55.18(10) yes
C16 . Ti1 C18 54.84(9) yes
C17 . Ti1 C18 32.38(10) yes
N3 . Ti2 N4 60.61(8) yes
N3 . Ti2 O1 132.57(8) yes
N4 . Ti2 O1 92.13(8) yes
N3 . Ti2 O2 88.83(8) yes
N4 . Ti2 O2 130.81(8) yes
O1 . Ti2 O2 81.25(7) yes
N3 . Ti2 C37 81.26(9) yes
N4 . Ti2 C37 91.01(9) yes
O1 . Ti2 C37 141.39(9) yes
O2 . Ti2 C37 123.56(9) yes
N3 . Ti2 C38 103.06(9) yes
N4 . Ti2 C38 81.54(9) yes
O1 . Ti2 C38 110.74(9) yes
O2 . Ti2 C38 146.22(8) yes
C37 . Ti2 C38 32.18(10) yes
N3 . Ti2 C39 133.85(9) yes
N4 . Ti2 C39 104.09(9) yes
O1 . Ti2 C39 87.70(10) yes
O2 . Ti2 C39 124.07(9) yes
C37 . Ti2 C39 54.32(10) yes
N3 . Ti2 C40 129.28(9) yes
N4 . Ti2 C40 135.73(9) yes
O1 . Ti2 C40 97.69(9) yes
O2 . Ti2 C40 93.40(8) yes
C37 . Ti2 C40 55.87(9) yes
N3 . Ti2 C41 94.62(9) yes
N4 . Ti2 C41 124.34(9) yes
O1 . Ti2 C41 131.97(9) yes
O2 . Ti2 C41 93.30(9) yes
C37 . Ti2 C41 33.69(9) yes
C38 . Ti2 C39 31.72(10) yes
C38 . Ti2 C40 54.59(9) yes
C39 . Ti2 C40 34.13(9) yes
C38 . Ti2 C41 54.75(9) yes
C39 . Ti2 C41 56.28(9) yes
C40 . Ti2 C41 34.65(9) yes
O101 2_675 Ti3 N101 90.15(8) yes
O101 2_675 Ti3 N102 132.00(7) yes
N101 . Ti3 N102 60.66(7) yes
O101 2_675 Ti3 O101 81.38(8) yes
N101 . Ti3 O101 130.02(7) yes
N102 . Ti3 O101 89.62(7) yes
O101 2_675 Ti3 C114 109.40(8) yes
N101 . Ti3 C114 139.03(8) yes
N102 . Ti3 C114 117.56(8) yes
O101 . Ti3 C114 89.30(7) yes
O101 2_675 Ti3 C115 141.97(7) yes
N101 . Ti3 C115 114.13(8) yes
N102 . Ti3 C115 86.03(7) yes
O101 . Ti3 C115 101.49(8) yes
C114 . Ti3 C115 33.77(8) yes
O101 2_675 Ti3 C116 134.07(7) yes
N101 . Ti3 C116 84.56(7) yes
N102 . Ti3 C116 83.58(7) yes
O101 . Ti3 C116 134.37(7) yes
C114 . Ti3 C116 55.76(7) yes
O101 2_675 Ti3 C117 101.19(8) yes
N101 . Ti3 C117 85.86(8) yes
N102 . Ti3 C117 112.53(7) yes
O101 . Ti3 C117 144.12(7) yes
C114 . Ti3 C117 55.80(8) yes
O101 2_675 Ti3 C118 87.33(7) yes
N101 . Ti3 C118 116.15(8) yes
N102 . Ti3 C118 138.46(7) yes
O101 . Ti3 C118 112.54(8) yes
C114 . Ti3 C118 34.58(8) yes
C115 . Ti3 C116 33.19(8) yes
C115 . Ti3 C117 55.06(8) yes
C116 . Ti3 C117 33.00(7) yes
C115 . Ti3 C118 56.22(8) yes
C116 . Ti3 C118 55.58(7) yes
C117 . Ti3 C118 33.24(8) yes
O201 2_575 Ti4 N201 89.79(7) yes
O201 2_575 Ti4 N202 131.70(7) yes
N201 . Ti4 N202 60.70(7) yes
O201 2_575 Ti4 O201 81.29(8) yes
N201 . Ti4 O201 130.22(8) yes
N202 . Ti4 O201 89.91(8) yes
O201 2_575 Ti4 C214 134.80(8) yes
N201 . Ti4 C214 85.19(8) yes
N202 . Ti4 C214 83.36(8) yes
O201 . Ti4 C214 133.58(8) yes
O201 2_575 Ti4 C215 101.99(8) yes
N201 . Ti4 C215 85.34(8) yes
N202 . Ti4 C215 111.65(8) yes
O201 . Ti4 C215 144.44(7) yes
C214 . Ti4 C215 32.86(8) yes
O201 2_575 Ti4 C216 87.57(7) yes
N201 . Ti4 C216 115.56(8) yes
N202 . Ti4 C216 138.30(8) yes
O201 . Ti4 C216 112.87(8) yes
C214 . Ti4 C216 55.43(8) yes
O201 2_575 Ti4 C217 109.19(8) yes
N201 . Ti4 C217 139.09(8) yes
N202 . Ti4 C217 118.13(8) yes
O201 . Ti4 C217 89.25(8) yes
C214 . Ti4 C217 55.50(8) yes
O201 2_575 Ti4 C218 141.65(8) yes
N201 . Ti4 C218 114.97(8) yes
N202 . Ti4 C218 86.64(8) yes
O201 . Ti4 C218 100.94(8) yes
C214 . Ti4 C218 33.03(8) yes
C215 . Ti4 C216 33.48(8) yes
C215 . Ti4 C217 55.94(8) yes
C216 . Ti4 C217 34.56(8) yes
C215 . Ti4 C218 54.95(8) yes
C216 . Ti4 C218 55.96(8) yes
C217 . Ti4 C218 33.49(8) yes
Ti1 . N1 C1 92.85(14) yes
Ti1 . N1 C8 143.56(16) yes
C1 . N1 C8 120.8(2) yes
Ti1 . N2 C1 92.66(15) yes
Ti1 . N2 C11 142.61(16) yes
C1 . N2 C11 121.6(2) yes
Ti2 . N3 C24 91.58(15) yes
Ti2 . N3 C31 143.01(16) yes
C24 . N3 C31 122.0(2) yes
Ti2 . N4 C24 93.64(15) yes
Ti2 . N4 C34 141.72(16) yes
C24 . N4 C34 122.2(2) yes
Ti3 . N101 C101 92.71(14) yes
Ti3 . N101 C108 142.98(15) yes
C101 . N101 C108 121.51(19) yes
Ti3 . N102 C101 92.16(13) yes
Ti3 . N102 C111 142.92(15) yes
C101 . N102 C111 121.41(19) yes
Ti4 . N201 C201 92.59(14) yes
Ti4 . N201 C208 141.97(15) yes
C201 . N201 C208 121.89(19) yes
Ti4 . N202 C201 92.55(14) yes
Ti4 . N202 C211 143.73(16) yes
C201 . N202 C211 121.23(19) yes
Ti1 . O1 Ti2 98.64(8) yes
Ti2 . O2 Ti1 98.94(9) yes
Ti3 2_675 O101 Ti3 98.62(8) yes
Ti4 2_575 O201 Ti4 98.71(8) yes
N2 . C1 N1 113.1(2) yes
N2 . C1 C2 124.1(2) yes
N1 . C1 C2 122.8(2) yes
C1 . C2 C3 118.9(2) yes
C1 . C2 C7 123.1(2) yes
C3 . C2 C7 118.0(2) yes
C2 . C3 C4 121.0(3) yes
C2 . C3 H31 118.7 no
C4 . C3 H31 120.3 no
C3 . C4 C5 120.0(3) yes
C3 . C4 H41 119.8 no
C5 . C4 H41 120.1 no
C4 . C5 C6 119.7(3) yes
C4 . C5 H51 120.0 no
C6 . C5 H51 120.4 no
C5 . C6 C7 120.6(3) yes
C5 . C6 H61 119.4 no
C7 . C6 H61 120.0 no
C6 . C7 C2 120.7(3) yes
C6 . C7 H71 120.3 no
C2 . C7 H71 119.0 no
N1 . C8 C9 110.8(2) yes
N1 . C8 C10 113.2(2) yes
C9 . C8 C10 110.5(2) yes
N1 . C8 H81 108.0 no
C9 . C8 H81 107.4 no
C10 . C8 H81 106.6 no
C8 . C9 H91 108.2 no
C8 . C9 H92 110.9 no
H91 . C9 H92 111.3 no
C8 . C9 H93 109.7 no
H91 . C9 H93 107.5 no
H92 . C9 H93 109.2 no
C8 . C10 H101 107.1 no
C8 . C10 H102 111.0 no
H101 . C10 H102 110.2 no
C8 . C10 H103 108.9 no
H101 . C10 H103 109.4 no
H102 . C10 H103 110.2 no
N2 . C11 C12 114.0(2) yes
N2 . C11 C13 110.4(2) yes
C12 . C11 C13 110.0(2) yes
N2 . C11 H111 108.4 no
C12 . C11 H111 106.3 no
C13 . C11 H111 107.5 no
C11 . C12 H121 103.7 no
C11 . C12 H122 110.8 no
H121 . C12 H122 111.2 no
C11 . C12 H123 110.1 no
H121 . C12 H123 109.8 no
H122 . C12 H123 111.1 no
C11 . C13 H131 109.5 no
C11 . C13 H132 108.8 no
H131 . C13 H132 110.0 no
C11 . C13 H133 108.9 no
H131 . C13 H133 110.7 no
H132 . C13 H133 108.9 no
Ti1 . C14 C15 72.22(15) yes
Ti1 . C14 C18 77.39(17) yes
C15 . C14 C18 109.1(3) yes
Ti1 . C14 C19 121.0(2) yes
C15 . C14 C19 122.7(4) yes
C18 . C14 C19 128.0(4) yes
Ti1 . C15 C14 73.80(15) yes
Ti1 . C15 C16 76.08(15) yes
C14 . C15 C16 107.8(2) yes
Ti1 . C15 C20 121.59(19) yes
C14 . C15 C20 127.0(3) yes
C16 . C15 C20 124.8(3) yes
C15 . C16 Ti1 69.84(14) yes
C15 . C16 C17 106.4(2) yes
Ti1 . C16 C17 75.53(15) yes
C15 . C16 C21 126.0(3) yes
Ti1 . C16 C21 125.07(19) yes
C17 . C16 C21 127.2(3) yes
C16 . C17 Ti1 71.48(14) yes
C16 . C17 C18 108.6(2) yes
Ti1 . C17 C18 73.00(16) yes
C16 . C17 C22 127.1(3) yes
Ti1 . C17 C22 124.6(2) yes
C18 . C17 C22 124.2(3) yes
C17 . C18 Ti1 74.62(16) yes
C17 . C18 C14 108.2(3) yes
Ti1 . C18 C14 70.02(17) yes
C17 . C18 C23 126.1(4) yes
Ti1 . C18 C23 129.2(2) yes
C14 . C18 C23 124.9(4) yes
C14 . C19 H191 104.0 no
C14 . C19 H192 111.0 no
H191 . C19 H192 111.9 no
C14 . C19 H193 109.8 no
H191 . C19 H193 108.9 no
H192 . C19 H193 111.0 no
C15 . C20 H201 107.3 no
C15 . C20 H202 109.4 no
H201 . C20 H202 109.5 no
C15 . C20 H203 108.6 no
H201 . C20 H203 112.0 no
H202 . C20 H203 109.9 no
C16 . C21 H211 107.8 no
C16 . C21 H212 110.5 no
H211 . C21 H212 112.9 no
C16 . C21 H213 108.0 no
H211 . C21 H213 109.8 no
H212 . C21 H213 107.7 no
C17 . C22 H221 105.4 no
C17 . C22 H222 111.0 no
H221 . C22 H222 111.3 no
C17 . C22 H223 107.5 no
H221 . C22 H223 110.5 no
H222 . C22 H223 110.9 no
C18 . C23 H231 107.3 no
C18 . C23 H232 109.8 no
H231 . C23 H232 111.2 no
C18 . C23 H233 108.6 no
H231 . C23 H233 109.7 no
H232 . C23 H233 110.1 no
N4 . C24 N3 113.0(2) yes
N4 . C24 C25 123.2(2) yes
N3 . C24 C25 123.8(2) yes
C24 . C25 C26 119.6(2) yes
C24 . C25 C30 121.5(2) yes
C26 . C25 C30 118.9(3) yes
C25 . C26 C27 120.0(3) yes
C25 . C26 H261 119.1 no
C27 . C26 H261 120.8 no
C26 . C27 C28 120.5(3) yes
C26 . C27 H271 119.3 no
C28 . C27 H271 120.2 no
C27 . C28 C29 120.2(3) yes
C27 . C28 H281 120.3 no
C29 . C28 H281 119.5 no
C28 . C29 C30 120.2(3) yes
C28 . C29 H291 119.8 no
C30 . C29 H291 119.9 no
C29 . C30 C25 120.2(3) yes
C29 . C30 H301 119.9 no
C25 . C30 H301 119.9 no
N3 . C31 C32 112.7(2) yes
N3 . C31 C33 111.5(2) yes
C32 . C31 C33 108.4(3) yes
N3 . C31 H311 108.6 no
C32 . C31 H311 108.3 no
C33 . C31 H311 107.2 no
C31 . C32 H321 107.9 no
C31 . C32 H322 109.1 no
H321 . C32 H322 110.6 no
C31 . C32 H323 108.9 no
H321 . C32 H323 108.9 no
H322 . C32 H323 111.4 no
C31 . C33 H331 109.8 no
C31 . C33 H332 108.8 no
H331 . C33 H332 110.4 no
C31 . C33 H333 108.2 no
H331 . C33 H333 110.5 no
H332 . C33 H333 109.1 no
N4 . C34 C35 113.8(2) yes
N4 . C34 C36 110.3(2) yes
C35 . C34 C36 109.8(2) yes
N4 . C34 H341 107.9 no
C35 . C34 H341 107.3 no
C36 . C34 H341 107.4 no
C34 . C35 H351 111.9 no
C34 . C35 H352 107.6 no
H351 . C35 H352 109.5 no
C34 . C35 H353 109.0 no
H351 . C35 H353 110.3 no
H352 . C35 H353 108.5 no
C34 . C36 H361 109.3 no
C34 . C36 H362 109.9 no
H361 . C36 H362 110.9 no
C34 . C36 H363 109.0 no
H361 . C36 H363 108.9 no
H362 . C36 H363 108.8 no
Ti2 . C37 C38 75.60(16) yes
Ti2 . C37 C41 69.61(14) yes
C38 . C37 C41 107.7(2) yes
Ti2 . C37 C42 126.98(19) yes
C38 . C37 C42 124.3(3) yes
C41 . C37 C42 127.4(3) yes
C37 . C38 Ti2 72.21(15) yes
C37 . C38 C39 109.5(2) yes
Ti2 . C38 C39 70.12(16) yes
C37 . C38 C43 123.6(3) yes
Ti2 . C38 C43 131.44(19) yes
C39 . C38 C43 126.2(3) yes
Ti2 . C39 C38 78.16(16) yes
Ti2 . C39 C40 68.45(14) yes
C38 . C39 C40 108.0(3) yes
Ti2 . C39 C44 122.3(2) yes
C38 . C39 C44 125.9(3) yes
C40 . C39 C44 126.0(3) yes
Ti2 . C40 C39 77.42(15) yes
Ti2 . C40 C41 75.74(14) yes
C39 . C40 C41 108.6(2) yes
Ti2 . C40 C45 119.23(16) yes
C39 . C40 C45 125.3(3) yes
C41 . C40 C45 125.6(3) yes
Ti2 . C41 C37 76.71(15) yes
Ti2 . C41 C40 69.60(14) yes
C37 . C41 C40 106.1(2) yes
Ti2 . C41 C46 122.37(19) yes
C37 . C41 C46 127.3(3) yes
C40 . C41 C46 126.4(3) yes
C37 . C42 H421 106.4 no
C37 . C42 H422 108.7 no
H421 . C42 H422 113.2 no
C37 . C42 H423 108.9 no
H421 . C42 H423 110.8 no
H422 . C42 H423 108.7 no
C38 . C43 H431 107.7 no
C38 . C43 H432 110.0 no
H431 . C43 H432 107.9 no
C38 . C43 H433 107.9 no
H431 . C43 H433 111.5 no
H432 . C43 H433 111.8 no
C39 . C44 H441 108.0 no
C39 . C44 H442 108.9 no
H441 . C44 H442 112.1 no
C39 . C44 H443 108.4 no
H441 . C44 H443 110.8 no
H442 . C44 H443 108.5 no
C40 . C45 H451 109.3 no
C40 . C45 H452 108.9 no
H451 . C45 H452 111.6 no
C40 . C45 H453 106.3 no
H451 . C45 H453 111.0 no
H452 . C45 H453 109.6 no
C41 . C46 H461 108.0 no
C41 . C46 H462 110.1 no
H461 . C46 H462 109.4 no
C41 . C46 H463 108.6 no
H461 . C46 H463 112.1 no
H462 . C46 H463 108.6 no
N101 . C101 N102 113.20(19) yes
N101 . C101 C102 123.2(2) yes
N102 . C101 C102 123.6(2) yes
C101 . C102 C103 120.2(2) yes
C101 . C102 C107 121.2(2) yes
C103 . C102 C107 118.6(2) yes
C102 . C103 C104 120.6(2) yes
C102 . C103 H1031 119.4 no
C104 . C103 H1031 120.0 no
C103 . C104 C105 120.1(2) yes
C103 . C104 H1041 119.7 no
C105 . C104 H1041 120.2 no
C104 . C105 C106 120.1(2) yes
C104 . C105 H1051 119.4 no
C106 . C105 H1051 120.5 no
C105 . C106 C107 120.0(2) yes
C105 . C106 H1061 120.3 no
C107 . C106 H1061 119.7 no
C102 . C107 C106 120.6(2) yes
C102 . C107 H1071 119.7 no
C106 . C107 H1071 119.8 no
N101 . C108 C109 112.8(2) yes
N101 . C108 C110 110.90(19) yes
C109 . C108 C110 109.3(2) yes
N101 . C108 H1081 108.2 no
C109 . C108 H1081 107.2 no
C110 . C108 H1081 108.3 no
C108 . C109 H1091 109.4 no
C108 . C109 H1092 111.2 no
H1091 . C109 H1092 108.8 no
C108 . C109 H1093 109.2 no
H1091 . C109 H1093 109.8 no
H1092 . C109 H1093 108.4 no
C108 . C110 H1101 109.4 no
C108 . C110 H1102 110.7 no
H1101 . C110 H1102 108.8 no
C108 . C110 H1103 109.5 no
H1101 . C110 H1103 109.2 no
H1102 . C110 H1103 109.3 no
N102 . C111 C112 113.1(2) yes
N102 . C111 C113 110.67(19) yes
C112 . C111 C113 110.2(2) yes
N102 . C111 H1111 106.8 no
C112 . C111 H1111 107.1 no
C113 . C111 H1111 108.7 no
C111 . C112 H1121 108.1 no
C111 . C112 H1122 111.1 no
H1121 . C112 H1122 109.1 no
C111 . C112 H1123 108.4 no
H1121 . C112 H1123 109.7 no
H1122 . C112 H1123 110.5 no
C111 . C113 H1131 109.7 no
C111 . C113 H1132 111.5 no
H1131 . C113 H1132 109.5 no
C111 . C113 H1133 109.7 no
H1131 . C113 H1133 107.7 no
H1132 . C113 H1133 108.6 no
Ti3 . C114 C115 76.06(12) yes
Ti3 . C114 C118 73.31(12) yes
C115 . C114 C118 108.0(2) yes
Ti3 . C114 C119 123.93(16) yes
C115 . C114 C119 126.4(2) yes
C118 . C114 C119 124.9(2) yes
C114 . C115 Ti3 70.17(12) yes
C114 . C115 C116 107.9(2) yes
Ti3 . C115 C116 74.82(12) yes
C114 . C115 C120 125.8(2) yes
Ti3 . C115 C120 128.34(16) yes
C116 . C115 C120 125.6(2) yes
C115 . C116 Ti3 71.99(12) yes
C115 . C116 C117 107.7(2) yes
Ti3 . C116 C117 73.17(12) yes
C115 . C116 C121 126.0(2) yes
Ti3 . C116 C121 124.24(15) yes
C117 . C116 C121 126.0(2) yes
C116 . C117 Ti3 73.83(13) yes
C116 . C117 C118 108.4(2) yes
Ti3 . C117 C118 69.93(13) yes
C116 . C117 C122 125.5(2) yes
Ti3 . C117 C122 129.34(16) yes
C118 . C117 C122 125.4(2) yes
Ti3 . C118 C114 72.11(12) yes
Ti3 . C118 C117 76.83(13) yes
C114 . C118 C117 107.9(2) yes
Ti3 . C118 C123 123.71(15) yes
C114 . C118 C123 125.4(2) yes
C117 . C118 C123 126.2(2) yes
C114 . C119 H1191 110.3 no
C114 . C119 H1192 109.6 no
H1191 . C119 H1192 108.7 no
C114 . C119 H1193 108.8 no
H1191 . C119 H1193 109.5 no
H1192 . C119 H1193 109.9 no
C115 . C120 H1201 108.9 no
C115 . C120 H1202 110.0 no
H1201 . C120 H1202 109.5 no
C115 . C120 H1203 109.9 no
H1201 . C120 H1203 108.9 no
H1202 . C120 H1203 109.6 no
C116 . C121 H1211 110.9 no
C116 . C121 H1212 110.7 no
H1211 . C121 H1212 107.2 no
C116 . C121 H1213 110.4 no
H1211 . C121 H1213 109.0 no
H1212 . C121 H1213 108.4 no
C117 . C122 H1221 108.4 no
C117 . C122 H1222 110.0 no
H1221 . C122 H1222 110.3 no
C117 . C122 H1223 108.4 no
H1221 . C122 H1223 110.2 no
H1222 . C122 H1223 109.5 no
C118 . C123 H1231 111.3 no
C118 . C123 H1232 109.7 no
H1231 . C123 H1232 109.2 no
C118 . C123 H1233 108.8 no
H1231 . C123 H1233 110.2 no
H1232 . C123 H1233 107.6 no
N201 . C201 N202 112.83(19) yes
N201 . C201 C202 123.9(2) yes
N202 . C201 C202 123.2(2) yes
C201 . C202 C203 120.6(2) yes
C201 . C202 C207 120.9(2) yes
C203 . C202 C207 118.5(2) yes
C202 . C203 C204 120.9(2) yes
C202 . C203 H2031 119.0 no
C204 . C203 H2031 120.0 no
C203 . C204 C205 119.7(2) yes
C203 . C204 H2041 119.9 no
C205 . C204 H2041 120.4 no
C204 . C205 C206 120.1(2) yes
C204 . C205 H2051 119.3 no
C206 . C205 H2051 120.6 no
C205 . C206 C207 119.8(2) yes
C205 . C206 H2061 120.1 no
C207 . C206 H2061 120.1 no
C206 . C207 C202 120.9(2) yes
C206 . C207 H2071 119.9 no
C202 . C207 H2071 119.2 no
N201 . C208 C209 113.4(2) yes
N201 . C208 C210 110.12(19) yes
C209 . C208 C210 109.4(2) yes
N201 . C208 H2081 107.9 no
C209 . C208 H2081 107.3 no
C210 . C208 H2081 108.6 no
C208 . C209 H2091 108.3 no
C208 . C209 H2092 111.3 no
H2091 . C209 H2092 108.6 no
C208 . C209 H2093 110.0 no
H2091 . C209 H2093 108.6 no
H2092 . C209 H2093 110.0 no
C208 . C210 H2101 110.0 no
C208 . C210 H2102 111.5 no
H2101 . C210 H2102 108.8 no
C208 . C210 H2103 109.2 no
H2101 . C210 H2103 109.1 no
H2102 . C210 H2103 108.3 no
N202 . C211 C212 112.4(2) yes
N202 . C211 C213 110.5(2) yes
C212 . C211 C213 110.4(2) yes
N202 . C211 H2111 109.1 no
C212 . C211 H2111 107.0 no
C213 . C211 H2111 107.2 no
C211 . C212 H2121 108.3 no
C211 . C212 H2122 109.8 no
H2121 . C212 H2122 109.7 no
C211 . C212 H2123 110.3 no
H2121 . C212 H2123 109.3 no
H2122 . C212 H2123 109.4 no
C211 . C213 H2131 109.2 no
C211 . C213 H2132 110.3 no
H2131 . C213 H2132 110.3 no
C211 . C213 H2133 108.9 no
H2131 . C213 H2133 108.7 no
H2132 . C213 H2133 109.4 no
Ti4 . C214 C215 72.61(13) yes
Ti4 . C214 C218 72.48(13) yes
C215 . C214 C218 108.1(2) yes
Ti4 . C214 C219 124.36(16) yes
C215 . C214 C219 125.4(2) yes
C218 . C214 C219 126.4(2) yes
C214 . C215 Ti4 74.53(13) yes
C214 . C215 C216 108.1(2) yes
Ti4 . C215 C216 69.77(13) yes
C214 . C215 C220 125.4(2) yes
Ti4 . C215 C220 129.05(16) yes
C216 . C215 C220 125.7(2) yes
Ti4 . C216 C215 76.76(13) yes
Ti4 . C216 C217 72.62(12) yes
C215 . C216 C217 107.9(2) yes
Ti4 . C216 C221 122.89(15) yes
C215 . C216 C221 126.3(2) yes
C217 . C216 C221 125.3(2) yes
Ti4 . C217 C216 72.82(13) yes
Ti4 . C217 C218 76.80(13) yes
C216 . C217 C218 108.1(2) yes
Ti4 . C217 C222 124.01(16) yes
C216 . C217 C222 124.9(2) yes
C218 . C217 C222 126.4(2) yes
C214 . C218 C217 107.8(2) yes
C214 . C218 Ti4 74.49(13) yes
C217 . C218 Ti4 69.70(12) yes
C214 . C218 C223 126.3(2) yes
C217 . C218 C223 125.1(2) yes
Ti4 . C218 C223 129.27(17) yes
C214 . C219 H2191 109.7 no
C214 . C219 H2192 110.2 no
H2191 . C219 H2192 108.5 no
C214 . C219 H2193 110.7 no
H2191 . C219 H2193 107.8 no
H2192 . C219 H2193 109.8 no
C215 . C220 H2201 108.8 no
C215 . C220 H2202 110.2 no
H2201 . C220 H2202 109.6 no
C215 . C220 H2203 109.6 no
H2201 . C220 H2203 109.8 no
H2202 . C220 H2203 108.9 no
C216 . C221 H2211 110.5 no
C216 . C221 H2212 111.9 no
H2211 . C221 H2212 109.1 no
C216 . C221 H2213 109.5 no
H2211 . C221 H2213 107.5 no
H2212 . C221 H2213 108.3 no
C217 . C222 H2221 110.0 no
C217 . C222 H2222 110.4 no
H2221 . C222 H2222 108.4 no
C217 . C222 H2223 110.0 no
H2221 . C222 H2223 108.4 no
H2222 . C222 H2223 109.7 no
C218 . C223 H2231 109.4 no
C218 . C223 H2232 109.3 no
H2231 . C223 H2232 109.9 no
C218 . C223 H2233 108.9 no
H2231 . C223 H2233 109.6 no
H2232 . C223 H2233 109.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 N1 . 2.1954(19) yes
Ti1 N2 . 2.195(2) yes
Ti1 O1 . 1.8670(17) yes
Ti1 O2 . 1.8572(18) yes
Ti1 C14 . 2.397(3) yes
Ti1 C15 . 2.377(2) yes
Ti1 C16 . 2.458(2) yes
Ti1 C17 . 2.510(3) yes
Ti1 C18 . 2.489(3) yes
Ti2 N3 . 2.215(2) yes
Ti2 N4 . 2.168(2) yes
Ti2 O1 . 1.8599(18) yes
Ti2 O2 . 1.8614(17) yes
Ti2 C37 . 2.509(3) yes
Ti2 C38 . 2.552(3) yes
Ti2 C39 . 2.452(3) yes
Ti2 C40 . 2.337(2) yes
Ti2 C41 . 2.416(3) yes
Ti3 O101 2_675 1.8644(16) yes
Ti3 N101 . 2.1869(19) yes
Ti3 N102 . 2.2042(18) yes
Ti3 O101 . 1.8549(17) yes
Ti3 C114 . 2.389(2) yes
Ti3 C115 . 2.465(2) yes
Ti3 C116 . 2.502(2) yes
Ti3 C117 . 2.493(2) yes
Ti3 C118 . 2.405(2) yes
Ti4 O201 2_575 1.8625(16) yes
Ti4 N201 . 2.190(2) yes
Ti4 N202 . 2.1913(19) yes
Ti4 O201 . 1.8530(17) yes
Ti4 C214 . 2.509(2) yes
Ti4 C215 . 2.485(2) yes
Ti4 C216 . 2.395(2) yes
Ti4 C217 . 2.392(2) yes
Ti4 C218 . 2.483(2) yes
N1 C1 . 1.324(3) yes
N1 C8 . 1.472(3) yes
N2 C1 . 1.331(3) yes
N2 C11 . 1.478(3) yes
N3 C24 . 1.325(3) yes
N3 C31 . 1.465(3) yes
N4 C24 . 1.328(3) yes
N4 C34 . 1.475(3) yes
N101 C101 . 1.332(3) yes
N101 C108 . 1.471(3) yes
N102 C101 . 1.324(3) yes
N102 C111 . 1.475(3) yes
N201 C201 . 1.329(3) yes
N201 C208 . 1.474(3) yes
N202 C201 . 1.328(3) yes
N202 C211 . 1.473(3) yes
C1 C2 . 1.510(3) yes
C2 C3 . 1.394(4) yes
C2 C7 . 1.388(4) yes
C3 C4 . 1.392(4) yes
C3 H31 . 0.953 no
C4 C5 . 1.381(5) yes
C4 H41 . 0.960 no
C5 C6 . 1.368(5) yes
C5 H51 . 0.958 no
C6 C7 . 1.395(4) yes
C6 H61 . 0.958 no
C7 H71 . 0.955 no
C8 C9 . 1.512(4) yes
C8 C10 . 1.512(4) yes
C8 H81 . 1.010 no
C9 H91 . 0.981 no
C9 H92 . 0.972 no
C9 H93 . 0.968 no
C10 H101 . 0.984 no
C10 H102 . 0.975 no
C10 H103 . 0.970 no
C11 C12 . 1.531(4) yes
C11 C13 . 1.522(4) yes
C11 H111 . 1.013 no
C12 H121 . 0.982 no
C12 H122 . 0.980 no
C12 H123 . 0.981 no
C13 H131 . 0.981 no
C13 H132 . 0.957 no
C13 H133 . 0.963 no
C14 C15 . 1.395(4) yes
C14 C18 . 1.374(5) yes
C14 C19 . 1.514(4) yes
C15 C16 . 1.419(4) yes
C15 C20 . 1.496(4) yes
C16 C17 . 1.411(4) yes
C16 C21 . 1.498(4) yes
C17 C18 . 1.394(4) yes
C17 C22 . 1.505(4) yes
C18 C23 . 1.503(5) yes
C19 H191 . 0.995 no
C19 H192 . 0.987 no
C19 H193 . 0.974 no
C20 H201 . 0.989 no
C20 H202 . 0.971 no
C20 H203 . 0.991 no
C21 H211 . 1.018 no
C21 H212 . 0.987 no
C21 H213 . 0.977 no
C22 H221 . 0.983 no
C22 H222 . 0.973 no
C22 H223 . 0.978 no
C23 H231 . 0.987 no
C23 H232 . 0.982 no
C23 H233 . 0.977 no
C24 C25 . 1.504(3) yes
C25 C26 . 1.390(4) yes
C25 C30 . 1.392(4) yes
C26 C27 . 1.390(4) yes
C26 H261 . 0.966 no
C27 C28 . 1.375(5) yes
C27 H271 . 0.953 no
C28 C29 . 1.363(5) yes
C28 H281 . 0.945 no
C29 C30 . 1.397(4) yes
C29 H291 . 0.954 no
C30 H301 . 0.965 no
C31 C32 . 1.520(4) yes
C31 C33 . 1.522(4) yes
C31 H311 . 0.997 no
C32 H321 . 0.974 no
C32 H322 . 0.979 no
C32 H323 . 0.981 no
C33 H331 . 0.979 no
C33 H332 . 0.955 no
C33 H333 . 0.981 no
C34 C35 . 1.522(4) yes
C34 C36 . 1.517(4) yes
C34 H341 . 1.004 no
C35 H351 . 0.970 no
C35 H352 . 0.964 no
C35 H353 . 0.969 no
C36 H361 . 0.990 no
C36 H362 . 0.987 no
C36 H363 . 0.969 no
C37 C38 . 1.403(5) yes
C37 C41 . 1.430(4) yes
C37 C42 . 1.500(4) yes
C38 C39 . 1.371(4) yes
C38 C43 . 1.515(4) yes
C39 C40 . 1.409(4) yes
C39 C44 . 1.512(4) yes
C40 C41 . 1.417(4) yes
C40 C45 . 1.505(3) yes
C41 C46 . 1.487(4) yes
C42 H421 . 1.015 no
C42 H422 . 0.980 no
C42 H423 . 0.975 no
C43 H431 . 0.989 no
C43 H432 . 0.991 no
C43 H433 . 0.999 no
C44 H441 . 1.003 no
C44 H442 . 0.980 no
C44 H443 . 0.985 no
C45 H451 . 0.989 no
C45 H452 . 0.988 no
C45 H453 . 0.994 no
C46 H461 . 0.997 no
C46 H462 . 0.979 no
C46 H463 . 0.993 no
C101 C102 . 1.506(3) yes
C102 C103 . 1.395(3) yes
C102 C107 . 1.392(3) yes
C103 C104 . 1.386(4) yes
C103 H1031 . 0.953 no
C104 C105 . 1.381(4) yes
C104 H1041 . 0.946 no
C105 C106 . 1.380(4) yes
C105 H1051 . 0.946 no
C106 C107 . 1.390(3) yes
C106 H1061 . 0.942 no
C107 H1071 . 0.941 no
C108 C109 . 1.533(3) yes
C108 C110 . 1.515(3) yes
C108 H1081 . 1.000 no
C109 H1091 . 0.970 no
C109 H1092 . 0.976 no
C109 H1093 . 0.968 no
C110 H1101 . 0.969 no
C110 H1102 . 0.965 no
C110 H1103 . 0.974 no
C111 C112 . 1.528(3) yes
C111 C113 . 1.510(4) yes
C111 H1111 . 0.997 no
C112 H1121 . 0.969 no
C112 H1122 . 0.972 no
C112 H1123 . 0.968 no
C113 H1131 . 0.973 no
C113 H1132 . 0.969 no
C113 H1133 . 0.976 no
C114 C115 . 1.412(3) yes
C114 C118 . 1.425(3) yes
C114 C119 . 1.496(3) yes
C115 C116 . 1.419(3) yes
C115 C120 . 1.497(3) yes
C116 C117 . 1.419(3) yes
C116 C121 . 1.498(3) yes
C117 C118 . 1.403(3) yes
C117 C122 . 1.504(3) yes
C118 C123 . 1.501(3) yes
C119 H1191 . 0.971 no
C119 H1192 . 0.963 no
C119 H1193 . 0.971 no
C120 H1201 . 0.967 no
C120 H1202 . 0.968 no
C120 H1203 . 0.971 no
C121 H1211 . 0.962 no
C121 H1212 . 0.950 no
C121 H1213 . 0.963 no
C122 H1221 . 0.977 no
C122 H1222 . 0.968 no
C122 H1223 . 0.965 no
C123 H1231 . 0.975 no
C123 H1232 . 0.976 no
C123 H1233 . 0.965 no
C201 C202 . 1.506(3) yes
C202 C203 . 1.392(3) yes
C202 C207 . 1.387(3) yes
C203 C204 . 1.388(4) yes
C203 H2031 . 0.951 no
C204 C205 . 1.385(4) yes
C204 H2041 . 0.949 no
C205 C206 . 1.382(4) yes
C205 H2051 . 0.952 no
C206 C207 . 1.391(3) yes
C206 H2061 . 0.950 no
C207 H2071 . 0.942 no
C208 C209 . 1.533(3) yes
C208 C210 . 1.515(4) yes
C208 H2081 . 1.001 no
C209 H2091 . 0.974 no
C209 H2092 . 0.979 no
C209 H2093 . 0.979 no
C210 H2101 . 0.978 no
C210 H2102 . 0.971 no
C210 H2103 . 0.968 no
C211 C212 . 1.528(3) yes
C211 C213 . 1.521(4) yes
C211 H2111 . 0.994 no
C212 H2121 . 0.969 no
C212 H2122 . 0.975 no
C212 H2123 . 0.970 no
C213 H2131 . 0.967 no
C213 H2132 . 0.969 no
C213 H2133 . 0.971 no
C214 C215 . 1.413(3) yes
C214 C218 . 1.419(4) yes
C214 C219 . 1.501(3) yes
C215 C216 . 1.408(3) yes
C215 C220 . 1.496(3) yes
C216 C217 . 1.422(3) yes
C216 C221 . 1.496(3) yes
C217 C218 . 1.408(3) yes
C217 C222 . 1.497(3) yes
C218 C223 . 1.501(3) yes
C219 H2191 . 0.959 no
C219 H2192 . 0.961 no
C219 H2193 . 0.967 no
C220 H2201 . 0.969 no
C220 H2202 . 0.958 no
C220 H2203 . 0.973 no
C221 H2211 . 0.973 no
C221 H2212 . 0.979 no
C221 H2213 . 0.965 no
C222 H2221 . 0.967 no
C222 H2222 . 0.979 no
C222 H2223 . 0.967 no
C223 H2231 . 0.968 no
C223 H2232 . 0.966 no
C223 H2233 . 0.962 no
