#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:19:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051828.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_7051828
loop_
_publ_author_name
'Nogai, Stefan D.'
'Schuster, Oliver'
'Bruce, Jocelyn'
'Raubenheimer, Helgard G.'
_publ_section_title
;
 Titanoxycarbene complexes of Ti(iv) with O- and N-donor ligands
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              540
_journal_paper_doi               10.1039/b715075j
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C30 H30 Cr2 N2 O14 Ti'
_chemical_formula_sum            'C30 H30 Cr2 N2 O14 Ti'
_chemical_formula_weight         794.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.695(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   23.5279(14)
_cell_length_b                   15.4230(10)
_cell_length_c                   14.9208(8)
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      2.20
_cell_measurement_theta_min      26.75
_cell_volume                     5320.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29084
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.9164
_exptl_absorpt_correction_T_min  0.7401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS, Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         10099
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+1.9762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                8276
_reflns_number_total             10099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715075j.txt
_cod_data_source_block           (OC)5Cr=C(Me)OTi(OiPr)3(C5H5N)2
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7051828
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_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
Cr1 Cr 0.295364(16) 0.25387(2) 0.64891(3) 0.02274(10) Uani 1 1 d . . .
Ti1 Ti 0.5000 0.20965(3) 0.7500 0.01676(13) Uani 1 2 d S . .
Cr2 Cr 0.369765(15) 0.26283(2) 0.26795(2) 0.01941(10) Uani 1 1 d . . .
Ti2 Ti 0.170961(17) 0.28976(3) 0.08337(3) 0.02021(11) Uani 1 1 d . A .
Cr3 Cr -0.031104(17) 0.22388(4) -0.04691(3) 0.04274(14) Uani 1 1 d . . .
O11 O 0.26210(7) 0.06374(12) 0.65401(12) 0.0329(4) Uani 1 1 d . . .
C11 C 0.27332(9) 0.13577(16) 0.65204(15) 0.0242(5) Uani 1 1 d . . .
O12 O 0.34563(8) 0.24557(12) 0.85249(13) 0.0364(4) Uani 1 1 d . . .
C12 C 0.32672(10) 0.24958(16) 0.77673(18) 0.0263(5) Uani 1 1 d . . .
O13 O 0.34652(8) 0.43265(12) 0.63182(12) 0.0366(4) Uani 1 1 d . . .
C13 C 0.32631(10) 0.36638(16) 0.63899(16) 0.0275(5) Uani 1 1 d . . .
O14 O 0.24336(8) 0.26067(13) 0.44703(13) 0.0402(5) Uani 1 1 d . . .
C14 C 0.26407(11) 0.25735(16) 0.52276(18) 0.0282(5) Uani 1 1 d . . .
O15 O 0.18289(8) 0.32247(14) 0.69222(14) 0.0464(5) Uani 1 1 d . . .
C15 C 0.22540(11) 0.29643(17) 0.67477(18) 0.0320(6) Uani 1 1 d . . .
O16 O 0.42132(6) 0.23443(10) 0.68142(10) 0.0205(3) Uani 1 1 d . . .
C16 C 0.37474(10) 0.21057(14) 0.62963(15) 0.0215(5) Uani 1 1 d . . .
C17 C 0.38351(10) 0.14767(16) 0.55575(16) 0.0273(5) Uani 1 1 d . . .
H17A H 0.3789 0.1782 0.4973 0.041 Uiso 1 1 calc R . .
H17B H 0.3548 0.1010 0.5515 0.041 Uiso 1 1 calc R . .
H17C H 0.4225 0.1230 0.5706 0.041 Uiso 1 1 calc R . .
O21 O 0.29869(7) 0.11766(11) 0.32929(13) 0.0345(4) Uani 1 1 d . . .
C21 C 0.32584(10) 0.17196(15) 0.30723(16) 0.0243(5) Uani 1 1 d . . .
O22 O 0.37135(8) 0.16326(16) 0.09270(14) 0.0536(6) Uani 1 1 d . . .
C22 C 0.37048(10) 0.20133(18) 0.15714(18) 0.0321(6) Uani 1 1 d . . .
O23 O 0.43136(8) 0.41108(12) 0.19115(12) 0.0348(4) Uani 1 1 d . . .
C23 C 0.40788(10) 0.35577(16) 0.22013(15) 0.0245(5) Uani 1 1 d . . .
O24 O 0.36791(8) 0.36426(12) 0.44172(12) 0.0344(4) Uani 1 1 d . . .
C24 C 0.36796(10) 0.32621(15) 0.37606(16) 0.0231(5) Uani 1 1 d . . .
O25 O 0.48367(7) 0.18257(12) 0.35743(13) 0.0384(4) Uani 1 1 d . . .
C25 C 0.44071(10) 0.21281(16) 0.32301(16) 0.0262(5) Uani 1 1 d . . .
O26 O 0.25131(6) 0.27169(10) 0.15875(10) 0.0211(3) Uani 1 1 d . . .
C26 C 0.29043(9) 0.31546(15) 0.20961(15) 0.0201(5) Uani 1 1 d . . .
C27 C 0.27347(10) 0.40669(16) 0.22780(17) 0.0283(5) Uani 1 1 d . . .
H27A H 0.2490 0.4304 0.1729 0.042 Uiso 1 1 calc R . .
H27B H 0.3083 0.4424 0.2442 0.042 Uiso 1 1 calc R . .
H27C H 0.2520 0.4069 0.2782 0.042 Uiso 1 1 calc R . .
O31 O -0.08455(13) 0.3907(2) 0.00517(18) 0.0907(10) Uani 1 1 d . . .
C31 C -0.06497(13) 0.3279(3) -0.0152(2) 0.0557(9) Uani 1 1 d . . .
O32 O -0.06589(9) 0.2705(2) -0.24772(16) 0.0868(10) Uani 1 1 d . . .
C32 C -0.05190(12) 0.2534(3) -0.1725(2) 0.0611(11) Uani 1 1 d . . .
O33 O 0.03761(10) 0.06952(19) -0.0939(2) 0.0894(11) Uani 1 1 d . . .
C33 C 0.01070(12) 0.1273(3) -0.0773(2) 0.0598(10) Uani 1 1 d . . .
O34 O 0.00044(10) 0.17661(19) 0.15358(17) 0.0708(8) Uani 1 1 d . . .
C34 C -0.01090(12) 0.1945(2) 0.0788(2) 0.0449(8) Uani 1 1 d . . .
O35 O -0.14361(9) 0.1276(2) -0.05425(18) 0.0823(9) Uani 1 1 d . . .
C35 C -0.10080(13) 0.1641(3) -0.0530(2) 0.0618(11) Uani 1 1 d . . .
O36 O 0.09347(7) 0.25876(11) 0.00988(12) 0.0305(4) Uani 1 1 d . . .
C36 C 0.04634(11) 0.29076(19) -0.03275(18) 0.0362(6) Uani 1 1 d . . .
C37 C 0.05219(13) 0.3815(2) -0.0673(2) 0.0588(9) Uani 1 1 d . . .
H37A H 0.0880 0.3861 -0.0916 0.088 Uiso 1 1 calc R . .
H37B H 0.0533 0.4228 -0.0171 0.088 Uiso 1 1 calc R . .
H37C H 0.0191 0.3946 -0.1157 0.088 Uiso 1 1 calc R . .
N111 N 0.47887(8) 0.31895(12) 0.84353(12) 0.0190(4) Uani 1 1 d . . .
C112 C 0.48960(10) 0.30499(15) 0.93384(16) 0.0257(5) Uani 1 1 d . . .
H112 H 0.5105 0.2544 0.9563 0.031 Uiso 1 1 calc R . .
C113 C 0.47181(10) 0.36045(16) 0.99578(16) 0.0281(5) Uani 1 1 d . . .
H113 H 0.4806 0.3482 1.0593 0.034 Uiso 1 1 calc R . .
C114 C 0.44101(10) 0.43407(16) 0.96401(16) 0.0279(5) Uani 1 1 d . . .
H114 H 0.4279 0.4731 1.0050 0.034 Uiso 1 1 calc R . .
C115 C 0.42985(10) 0.44937(15) 0.87135(16) 0.0267(5) Uani 1 1 d . . .
H115 H 0.4091 0.4997 0.8475 0.032 Uiso 1 1 calc R . .
C116 C 0.44908(9) 0.39102(14) 0.81343(16) 0.0218(5) Uani 1 1 d . . .
H116 H 0.4410 0.4022 0.7497 0.026 Uiso 1 1 calc R . .
O121 O 0.47624(7) 0.13531(10) 0.82544(11) 0.0246(4) Uani 1 1 d . . .
C122 C 0.45680(10) 0.05307(15) 0.85061(17) 0.0283(5) Uani 1 1 d . . .
H122 H 0.4904 0.0122 0.8606 0.034 Uiso 1 1 calc R . .
C123 C 0.43450(13) 0.0617(2) 0.9385(2) 0.0474(8) Uani 1 1 d . . .
H12D H 0.4650 0.0856 0.9857 0.071 Uiso 1 1 calc R . .
H12E H 0.4231 0.0045 0.9576 0.071 Uiso 1 1 calc R . .
H12F H 0.4010 0.1005 0.9292 0.071 Uiso 1 1 calc R . .
C124 C 0.41151(12) 0.01882(18) 0.7732(2) 0.0418(7) Uani 1 1 d . . .
H12A H 0.3787 0.0590 0.7616 0.063 Uiso 1 1 calc R . .
H12B H 0.3982 -0.0382 0.7897 0.063 Uiso 1 1 calc R . .
H12C H 0.4283 0.0134 0.7181 0.063 Uiso 1 1 calc R . .
N212 N 0.15434(8) 0.17197(13) 0.16610(15) 0.0280(5) Uani 1 1 d . . .
C213 C 0.16656(11) 0.17836(18) 0.25741(19) 0.0334(6) Uani 1 1 d . . .
H213 H 0.1884 0.2269 0.2836 0.040 Uiso 1 1 calc R . .
C214 C 0.14909(12) 0.1182(2) 0.3152(2) 0.0469(8) Uani 1 1 d . . .
H214 H 0.1588 0.1254 0.3795 0.056 Uiso 1 1 calc R . .
C215 C 0.11751(13) 0.0480(2) 0.2784(3) 0.0573(10) Uani 1 1 d . . .
H215 H 0.1039 0.0065 0.3164 0.069 Uiso 1 1 calc R . .
C216 C 0.10598(12) 0.03881(18) 0.1855(3) 0.0544(9) Uani 1 1 d . . .
H216 H 0.0852 -0.0104 0.1586 0.065 Uiso 1 1 calc R . .
C217 C 0.12471(11) 0.10140(17) 0.1304(2) 0.0402(7) Uani 1 1 d . . .
H217 H 0.1164 0.0942 0.0660 0.048 Uiso 1 1 calc R . .
N221 N 0.19899(8) 0.18700(12) -0.00780(13) 0.0232(4) Uani 1 1 d . . .
C222 C 0.23599(10) 0.12258(15) 0.02216(17) 0.0255(5) Uani 1 1 d . . .
H222 H 0.2492 0.1164 0.0860 0.031 Uiso 1 1 calc R . .
C223 C 0.25559(11) 0.06499(16) -0.03573(18) 0.0310(6) Uani 1 1 d . . .
H223 H 0.2819 0.0204 -0.0119 0.037 Uiso 1 1 calc R . .
C224 C 0.23675(11) 0.07255(16) -0.12851(17) 0.0306(6) Uani 1 1 d . . .
H224 H 0.2496 0.0333 -0.1696 0.037 Uiso 1 1 calc R . .
C225 C 0.19860(10) 0.13878(16) -0.16038(17) 0.0279(5) Uani 1 1 d . . .
H225 H 0.1848 0.1459 -0.2239 0.033 Uiso 1 1 calc R . .
C226 C 0.18088(10) 0.19426(15) -0.09853(16) 0.0257(5) Uani 1 1 d . . .
H226 H 0.1548 0.2396 -0.1209 0.031 Uiso 1 1 calc R . .
O231 O 0.19406(7) 0.36794(10) 0.01175(10) 0.0246(4) Uani 1 1 d . . .
C232 C 0.22364(11) 0.41518(17) -0.04754(18) 0.0335(6) Uani 1 1 d D . .
H232 H 0.2073 0.3983 -0.1119 0.040 Uiso 1 1 calc R . .
C233 C 0.28697(12) 0.3920(2) -0.0274(2) 0.0498(8) Uani 1 1 d D . .
H23A H 0.3040 0.4109 0.0344 0.075 Uiso 1 1 calc R . .
H23B H 0.3068 0.4209 -0.0714 0.075 Uiso 1 1 calc R . .
H23C H 0.2913 0.3290 -0.0322 0.075 Uiso 1 1 calc R . .
C234 C 0.21286(13) 0.51078(17) -0.0362(2) 0.0405(7) Uani 1 1 d D . .
H23D H 0.1713 0.5226 -0.0526 0.061 Uiso 1 1 calc R . .
H23E H 0.2335 0.5442 -0.0760 0.061 Uiso 1 1 calc R . .
H23F H 0.2268 0.5276 0.0275 0.061 Uiso 1 1 calc R . .
O241 O 0.14002(7) 0.35348(10) 0.16002(11) 0.0258(4) Uani 1 1 d . . .
C24A C 0.0952(3) 0.3992(3) 0.1919(4) 0.0314(13) Uani 0.646(10) 1 d PD A 1
H24H H 0.0579 0.3913 0.1479 0.038 Uiso 0.646(10) 1 calc PR A 1
C24B C 0.0892(3) 0.3635(3) 0.2836(4) 0.0445(16) Uani 0.646(10) 1 d PD A 1
H24D H 0.0769 0.3027 0.2770 0.067 Uiso 0.646(10) 1 calc PR A 1
H24C H 0.0603 0.3972 0.3082 0.067 Uiso 0.646(10) 1 calc PR A 1
H24B H 0.1265 0.3672 0.3255 0.067 Uiso 0.646(10) 1 calc PR A 1
C24C C 0.1110(6) 0.4933(5) 0.1976(12) 0.074(5) Uani 0.646(10) 1 d PD A 1
H24E H 0.1464 0.5014 0.2432 0.111 Uiso 0.646(10) 1 calc PR A 1
H24G H 0.0795 0.5268 0.2152 0.111 Uiso 0.646(10) 1 calc PR A 1
H24F H 0.1176 0.5133 0.1380 0.111 Uiso 0.646(10) 1 calc PR A 1
C24D C 0.1176(4) 0.3951(6) 0.2357(8) 0.037(3) Uani 0.354(10) 1 d PD A 2
H24A H 0.1440 0.3846 0.2954 0.045 Uiso 0.354(10) 1 calc PR A 2
C24E C 0.0591(4) 0.3544(7) 0.2340(8) 0.053(3) Uani 0.354(10) 1 d PD A 2
H24I H 0.0356 0.3600 0.1728 0.080 Uiso 0.354(10) 1 calc PR A 2
H24K H 0.0397 0.3840 0.2781 0.080 Uiso 0.354(10) 1 calc PR A 2
H24J H 0.0639 0.2929 0.2501 0.080 Uiso 0.354(10) 1 calc PR A 2
C24F C 0.1110(10) 0.4917(8) 0.215(2) 0.057(6) Uani 0.354(10) 1 d PD A 2
H24N H 0.1459 0.5135 0.1957 0.086 Uiso 0.354(10) 1 calc PR A 2
H24M H 0.1052 0.5227 0.2701 0.086 Uiso 0.354(10) 1 calc PR A 2
H24L H 0.0774 0.5011 0.1663 0.086 Uiso 0.354(10) 1 calc PR A 2
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'
Cr Cr 0.3209 0.6236 '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
C15 Cr1 C14 90.02(11) . . ?
C15 Cr1 C11 94.39(11) . . ?
C14 Cr1 C11 89.66(10) . . ?
C15 Cr1 C13 93.44(11) . . ?
C14 Cr1 C13 88.89(10) . . ?
C11 Cr1 C13 172.04(10) . . ?
C15 Cr1 C12 89.87(11) . . ?
C14 Cr1 C12 179.57(12) . . ?
C11 Cr1 C12 89.94(10) . . ?
C13 Cr1 C12 91.54(10) . . ?
C15 Cr1 C16 175.89(10) . . ?
C14 Cr1 C16 93.79(10) . . ?
C11 Cr1 C16 87.20(9) . . ?
C13 Cr1 C16 85.09(9) . . ?
C12 Cr1 C16 86.33(9) . . ?
O121 Ti1 O121 99.18(11) 2_656 . ?
O121 Ti1 O16 94.50(7) 2_656 2_656 ?
O121 Ti1 O16 99.90(7) . 2_656 ?
O121 Ti1 O16 99.90(7) 2_656 . ?
O121 Ti1 O16 94.50(7) . . ?
O16 Ti1 O16 157.73(9) 2_656 . ?
O121 Ti1 N111 87.68(7) 2_656 2_656 ?
O121 Ti1 N111 172.07(7) . 2_656 ?
O16 Ti1 N111 83.42(6) 2_656 2_656 ?
O16 Ti1 N111 80.31(6) . 2_656 ?
O121 Ti1 N111 172.07(7) 2_656 . ?
O121 Ti1 N111 87.68(7) . . ?
O16 Ti1 N111 80.31(6) 2_656 . ?
O16 Ti1 N111 83.42(6) . . ?
N111 Ti1 N111 85.78(9) 2_656 . ?
C25 Cr2 C24 89.89(10) . . ?
C25 Cr2 C21 92.99(10) . . ?
C24 Cr2 C21 91.06(10) . . ?
C25 Cr2 C23 91.78(10) . . ?
C24 Cr2 C23 90.98(10) . . ?
C21 Cr2 C23 174.82(10) . . ?
C25 Cr2 C22 91.42(10) . . ?
C24 Cr2 C22 178.49(11) . . ?
C21 Cr2 C22 89.62(11) . . ?
C23 Cr2 C22 88.22(11) . . ?
C25 Cr2 C26 178.30(10) . . ?
C24 Cr2 C26 89.70(9) . . ?
C21 Cr2 C26 85.37(9) . . ?
C23 Cr2 C26 89.88(9) . . ?
C22 Cr2 C26 89.01(10) . . ?
O231 Ti2 O241 102.87(8) . . ?
O231 Ti2 O36 100.55(8) . . ?
O241 Ti2 O36 92.56(7) . . ?
O231 Ti2 O26 93.99(7) . . ?
O241 Ti2 O26 99.85(7) . . ?
O36 Ti2 O26 158.30(7) . . ?
O231 Ti2 N221 87.58(7) . . ?
O241 Ti2 N221 168.59(7) . . ?
O36 Ti2 N221 80.86(7) . . ?
O26 Ti2 N221 83.78(6) . . ?
O231 Ti2 N212 168.65(7) . . ?
O241 Ti2 N212 87.70(8) . . ?
O36 Ti2 N212 82.85(7) . . ?
O26 Ti2 N212 79.96(7) . . ?
N221 Ti2 N212 82.26(7) . . ?
C35 Cr3 C33 95.21(15) . . ?
C35 Cr3 C31 91.38(16) . . ?
C33 Cr3 C31 173.41(14) . . ?
C35 Cr3 C32 90.39(15) . . ?
C33 Cr3 C32 90.12(16) . . ?
C31 Cr3 C32 90.03(15) . . ?
C35 Cr3 C34 89.27(14) . . ?
C33 Cr3 C34 90.16(15) . . ?
C31 Cr3 C34 89.72(13) . . ?
C32 Cr3 C34 179.57(12) . . ?
C35 Cr3 C36 176.96(12) . . ?
C33 Cr3 C36 85.96(11) . . ?
C31 Cr3 C36 87.45(13) . . ?
C32 Cr3 C36 92.41(13) . . ?
C34 Cr3 C36 87.93(12) . . ?
O11 C11 Cr1 177.5(2) . . ?
O12 C12 Cr1 178.8(2) . . ?
O13 C13 Cr1 177.5(2) . . ?
O14 C14 Cr1 177.6(2) . . ?
O15 C15 Cr1 178.8(2) . . ?
C16 O16 Ti1 151.12(15) . . ?
O16 C16 C17 114.20(19) . . ?
O16 C16 Cr1 121.60(16) . . ?
C17 C16 Cr1 124.19(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O21 C21 Cr2 178.7(2) . . ?
O22 C22 Cr2 178.4(3) . . ?
O23 C23 Cr2 179.2(2) . . ?
O24 C24 Cr2 178.8(2) . . ?
O25 C25 Cr2 179.2(2) . . ?
C26 O26 Ti2 138.86(15) . . ?
O26 C26 C27 114.71(19) . . ?
O26 C26 Cr2 122.54(16) . . ?
C27 C26 Cr2 122.68(16) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O31 C31 Cr3 178.8(3) . . ?
O32 C32 Cr3 178.1(3) . . ?
O33 C33 Cr3 177.9(3) . . ?
O34 C34 Cr3 179.1(3) . . ?
O35 C35 Cr3 178.1(3) . . ?
C36 O36 Ti2 143.32(18) . . ?
O36 C36 C37 113.9(2) . . ?
O36 C36 Cr3 121.8(2) . . ?
C37 C36 Cr3 124.23(19) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C112 N111 C116 117.20(19) . . ?
C112 N111 Ti1 118.04(14) . . ?
C116 N111 Ti1 124.08(15) . . ?
N111 C112 C113 123.3(2) . . ?
N111 C112 H112 118.3 . . ?
C113 C112 H112 118.3 . . ?
C112 C113 C114 119.0(2) . . ?
C112 C113 H113 120.5 . . ?
C114 C113 H113 120.5 . . ?
C115 C114 C113 118.3(2) . . ?
C115 C114 H114 120.8 . . ?
C113 C114 H114 120.8 . . ?
C114 C115 C116 119.5(2) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 H115 120.2 . . ?
N111 C116 C115 122.7(2) . . ?
N111 C116 H116 118.7 . . ?
C115 C116 H116 118.7 . . ?
C122 O121 Ti1 154.33(15) . . ?
O121 C122 C123 109.4(2) . . ?
O121 C122 C124 108.96(19) . . ?
C123 C122 C124 112.7(2) . . ?
O121 C122 H122 108.6 . . ?
C123 C122 H122 108.6 . . ?
C124 C122 H122 108.6 . . ?
C122 C123 H12D 109.5 . . ?
C122 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C122 C124 H12A 109.5 . . ?
C122 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
C122 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C213 N212 C217 117.3(2) . . ?
C213 N212 Ti2 117.82(16) . . ?
C217 N212 Ti2 124.03(19) . . ?
N212 C213 C214 123.5(3) . . ?
N212 C213 H213 118.2 . . ?
C214 C213 H213 118.2 . . ?
C215 C214 C213 118.8(3) . . ?
C215 C214 H214 120.6 . . ?
C213 C214 H214 120.6 . . ?
C216 C215 C214 118.6(3) . . ?
C216 C215 H215 120.7 . . ?
C214 C215 H215 120.7 . . ?
C215 C216 C217 120.1(3) . . ?
C215 C216 H216 120.0 . . ?
C217 C216 H216 120.0 . . ?
N212 C217 C216 121.6(3) . . ?
N212 C217 H217 119.2 . . ?
C216 C217 H217 119.2 . . ?
C222 N221 C226 117.5(2) . . ?
C222 N221 Ti2 124.15(16) . . ?
C226 N221 Ti2 118.20(15) . . ?
N221 C222 C223 122.7(2) . . ?
N221 C222 H222 118.6 . . ?
C223 C222 H222 118.6 . . ?
C222 C223 C224 119.5(2) . . ?
C222 C223 H223 120.2 . . ?
C224 C223 H223 120.2 . . ?
C223 C224 C225 118.3(2) . . ?
C223 C224 H224 120.8 . . ?
C225 C224 H224 120.8 . . ?
C226 C225 C224 119.0(2) . . ?
C226 C225 H225 120.5 . . ?
C224 C225 H225 120.5 . . ?
N221 C226 C225 122.9(2) . . ?
N221 C226 H226 118.6 . . ?
C225 C226 H226 118.6 . . ?
C232 O231 Ti2 165.52(15) . . ?
O231 C232 C233 109.5(2) . . ?
O231 C232 C234 108.5(2) . . ?
C233 C232 C234 112.9(2) . . ?
O231 C232 H232 108.6 . . ?
C233 C232 H232 108.6 . . ?
C234 C232 H232 108.6 . . ?
C232 C233 H23A 109.5 . . ?
C232 C233 H23B 109.5 . . ?
H23A C233 H23B 109.5 . . ?
C232 C233 H23C 109.5 . . ?
H23A C233 H23C 109.5 . . ?
H23B C233 H23C 109.5 . . ?
C232 C234 H23D 109.5 . . ?
C232 C234 H23E 109.5 . . ?
H23D C234 H23E 109.5 . . ?
C232 C234 H23F 109.5 . . ?
H23D C234 H23F 109.5 . . ?
H23E C234 H23F 109.5 . . ?
C24A O241 C24D 30.4(3) . . ?
C24A O241 Ti2 156.0(3) . . ?
C24D O241 Ti2 170.2(5) . . ?
O241 C24A C24C 107.9(6) . . ?
O241 C24A C24B 108.8(4) . . ?
C24C C24A C24B 111.6(8) . . ?
O241 C24A H24H 109.5 . . ?
C24C C24A H24H 109.5 . . ?
C24B C24A H24H 109.5 . . ?
O241 C24D C24E 105.1(8) . . ?
O241 C24D C24F 108.0(13) . . ?
C24E C24D C24F 110.1(11) . . ?
O241 C24D H24A 111.2 . . ?
C24E C24D H24A 111.2 . . ?
C24F C24D H24A 111.2 . . ?
C24D C24E H24I 109.5 . . ?
C24D C24E H24K 109.5 . . ?
H24I C24E H24K 109.5 . . ?
C24D C24E H24J 109.5 . . ?
H24I C24E H24J 109.5 . . ?
H24K C24E H24J 109.5 . . ?
C24D C24F H24N 109.5 . . ?
C24D C24F H24M 109.5 . . ?
H24N C24F H24M 109.5 . . ?
C24D C24F H24L 109.5 . . ?
H24N C24F H24L 109.5 . . ?
H24M C24F H24L 109.5 . . ?
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
Cr1 C15 1.877(3) . ?
Cr1 C14 1.890(3) . ?
Cr1 C11 1.897(3) . ?
Cr1 C13 1.898(3) . ?
Cr1 C12 1.914(3) . ?
Cr1 C16 2.053(2) . ?
Ti1 O121 1.7685(15) 2_656 ?
Ti1 O121 1.7685(16) . ?
Ti1 O16 1.9791(15) 2_656 ?
Ti1 O16 1.9791(15) . ?
Ti1 N111 2.3009(18) 2_656 ?
Ti1 N111 2.3009(18) . ?
Cr2 C25 1.883(2) . ?
Cr2 C24 1.893(2) . ?
Cr2 C21 1.898(3) . ?
Cr2 C23 1.899(3) . ?
Cr2 C22 1.909(3) . ?
Cr2 C26 2.073(2) . ?
Ti2 O231 1.7626(16) . ?
Ti2 O241 1.7643(16) . ?
Ti2 O36 2.0033(16) . ?
Ti2 O26 2.0315(15) . ?
Ti2 N221 2.2650(19) . ?
Ti2 N212 2.271(2) . ?
Cr3 C35 1.869(3) . ?
Cr3 C33 1.886(3) . ?
Cr3 C31 1.890(4) . ?
Cr3 C32 1.902(4) . ?
Cr3 C34 1.902(3) . ?
Cr3 C36 2.070(3) . ?
O11 C11 1.144(3) . ?
O12 C12 1.137(3) . ?
O13 C13 1.141(3) . ?
O14 C14 1.146(3) . ?
O15 C15 1.152(3) . ?
O16 C16 1.273(3) . ?
C16 C17 1.511(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O21 C21 1.138(3) . ?
O22 C22 1.130(3) . ?
O23 C23 1.144(3) . ?
O24 C24 1.142(3) . ?
O25 C25 1.145(3) . ?
O26 C26 1.273(3) . ?
C26 C27 1.501(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O31 C31 1.137(4) . ?
O32 C32 1.141(4) . ?
O33 C33 1.147(4) . ?
O34 C34 1.132(4) . ?
O35 C35 1.151(4) . ?
O36 C36 1.271(3) . ?
C36 C37 1.507(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N111 C112 1.342(3) . ?
N111 C116 1.346(3) . ?
C112 C113 1.380(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.383(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.379(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.381(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
O121 C122 1.422(3) . ?
C122 C123 1.506(4) . ?
C122 C124 1.514(4) . ?
C122 H122 1.0000 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
N212 C213 1.343(3) . ?
N212 C217 1.348(3) . ?
C213 C214 1.380(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.370(5) . ?
C214 H214 0.9500 . ?
C215 C216 1.369(5) . ?
C215 H215 0.9500 . ?
C216 C217 1.392(4) . ?
C216 H216 0.9500 . ?
C217 H217 0.9500 . ?
N221 C222 1.342(3) . ?
N221 C226 1.346(3) . ?
C222 C223 1.377(3) . ?
C222 H222 0.9500 . ?
C223 C224 1.378(4) . ?
C223 H223 0.9500 . ?
C224 C225 1.385(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.379(3) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
O231 C232 1.423(3) . ?
C232 C233 1.508(4) . ?
C232 C234 1.511(4) . ?
C232 H232 1.0000 . ?
C233 H23A 0.9800 . ?
C233 H23B 0.9800 . ?
C233 H23C 0.9800 . ?
C234 H23D 0.9800 . ?
C234 H23E 0.9800 . ?
C234 H23F 0.9800 . ?
O241 C24A 1.422(5) . ?
O241 C24D 1.478(9) . ?
C24A C24C 1.498(9) . ?
C24A C24B 1.506(7) . ?
C24A H24H 1.0000 . ?
C24B H24D 0.9800 . ?
C24B H24C 0.9800 . ?
C24B H24B 0.9800 . ?
C24C H24E 0.9800 . ?
C24C H24G 0.9800 . ?
C24C H24F 0.9800 . ?
C24D C24E 1.510(12) . ?
C24D C24F 1.524(13) . ?
C24D H24A 1.0000 . ?
C24E H24I 0.9800 . ?
C24E H24K 0.9800 . ?
C24E H24J 0.9800 . ?
C24F H24N 0.9800 . ?
C24F H24M 0.9800 . ?
C24F H24L 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 Cr1 C11 O11 -167(5) . . . . ?
C14 Cr1 C11 O11 103(5) . . . . ?
C13 Cr1 C11 O11 24(5) . . . . ?
C12 Cr1 C11 O11 -77(5) . . . . ?
C16 Cr1 C11 O11 9(5) . . . . ?
C15 Cr1 C12 O12 129(11) . . . . ?
C14 Cr1 C12 O12 53(23) . . . . ?
C11 Cr1 C12 O12 35(11) . . . . ?
C13 Cr1 C12 O12 -138(11) . . . . ?
C16 Cr1 C12 O12 -53(11) . . . . ?
C15 Cr1 C13 O13 -170(5) . . . . ?
C14 Cr1 C13 O13 -80(5) . . . . ?
C11 Cr1 C13 O13 -1(6) . . . . ?
C12 Cr1 C13 O13 100(5) . . . . ?
C16 Cr1 C13 O13 14(5) . . . . ?
C15 Cr1 C14 O14 2(6) . . . . ?
C11 Cr1 C14 O14 97(6) . . . . ?
C13 Cr1 C14 O14 -91(6) . . . . ?
C12 Cr1 C14 O14 78(18) . . . . ?
C16 Cr1 C14 O14 -176(100) . . . . ?
C14 Cr1 C15 O15 179(100) . . . . ?
C11 Cr1 C15 O15 90(11) . . . . ?
C13 Cr1 C15 O15 -92(11) . . . . ?
C12 Cr1 C15 O15 0(11) . . . . ?
C16 Cr1 C15 O15 -23(12) . . . . ?
O121 Ti1 O16 C16 35.7(3) 2_656 . . . ?
O121 Ti1 O16 C16 -64.4(3) . . . . ?
O16 Ti1 O16 C16 165.2(3) 2_656 . . . ?
N111 Ti1 O16 C16 121.6(3) 2_656 . . . ?
N111 Ti1 O16 C16 -151.6(3) . . . . ?
Ti1 O16 C16 C17 -38.0(4) . . . . ?
Ti1 O16 C16 Cr1 140.9(2) . . . . ?
C15 Cr1 C16 O16 -13.0(15) . . . . ?
C14 Cr1 C16 O16 144.78(19) . . . . ?
C11 Cr1 C16 O16 -125.75(19) . . . . ?
C13 Cr1 C16 O16 56.23(19) . . . . ?
C12 Cr1 C16 O16 -35.63(19) . . . . ?
C15 Cr1 C16 C17 165.9(14) . . . . ?
C14 Cr1 C16 C17 -36.4(2) . . . . ?
C11 Cr1 C16 C17 53.1(2) . . . . ?
C13 Cr1 C16 C17 -124.9(2) . . . . ?
C12 Cr1 C16 C17 143.2(2) . . . . ?
C25 Cr2 C21 O21 -148(10) . . . . ?
C24 Cr2 C21 O21 122(10) . . . . ?
C23 Cr2 C21 O21 9(10) . . . . ?
C22 Cr2 C21 O21 -56(10) . . . . ?
C26 Cr2 C21 O21 33(10) . . . . ?
C25 Cr2 C22 O22 41(8) . . . . ?
C24 Cr2 C22 O22 -169(6) . . . . ?
C21 Cr2 C22 O22 -52(8) . . . . ?
C23 Cr2 C22 O22 133(8) . . . . ?
C26 Cr2 C22 O22 -137(8) . . . . ?
C25 Cr2 C23 O23 36(16) . . . . ?
C24 Cr2 C23 O23 126(16) . . . . ?
C21 Cr2 C23 O23 -121(16) . . . . ?
C22 Cr2 C23 O23 -55(16) . . . . ?
C26 Cr2 C23 O23 -144(16) . . . . ?
C25 Cr2 C24 O24 21(10) . . . . ?
C21 Cr2 C24 O24 114(10) . . . . ?
C23 Cr2 C24 O24 -71(10) . . . . ?
C22 Cr2 C24 O24 -129(9) . . . . ?
C26 Cr2 C24 O24 -161(10) . . . . ?
C24 Cr2 C25 O25 25(17) . . . . ?
C21 Cr2 C25 O25 -66(17) . . . . ?
C23 Cr2 C25 O25 116(17) . . . . ?
C22 Cr2 C25 O25 -156(17) . . . . ?
C26 Cr2 C25 O25 -51(19) . . . . ?
O231 Ti2 O26 C26 60.4(2) . . . . ?
O241 Ti2 O26 C26 -43.4(2) . . . . ?
O36 Ti2 O26 C26 -167.4(2) . . . . ?
N221 Ti2 O26 C26 147.5(2) . . . . ?
N212 Ti2 O26 C26 -129.3(2) . . . . ?
Ti2 O26 C26 C27 5.9(3) . . . . ?
Ti2 O26 C26 Cr2 -177.09(10) . . . . ?
C25 Cr2 C26 O26 -65(3) . . . . ?
C24 Cr2 C26 O26 -141.16(18) . . . . ?
C21 Cr2 C26 O26 -50.07(18) . . . . ?
C23 Cr2 C26 O26 127.85(18) . . . . ?
C22 Cr2 C26 O26 39.63(19) . . . . ?
C25 Cr2 C26 C27 112(3) . . . . ?
C24 Cr2 C26 C27 35.64(19) . . . . ?
C21 Cr2 C26 C27 126.73(19) . . . . ?
C23 Cr2 C26 C27 -55.34(19) . . . . ?
C22 Cr2 C26 C27 -143.6(2) . . . . ?
C35 Cr3 C31 O31 131(18) . . . . ?
C33 Cr3 C31 O31 -48(19) . . . . ?
C32 Cr3 C31 O31 -139(18) . . . . ?
C34 Cr3 C31 O31 41(18) . . . . ?
C36 Cr3 C31 O31 -47(18) . . . . ?
C35 Cr3 C32 O32 18(12) . . . . ?
C33 Cr3 C32 O32 113(12) . . . . ?
C31 Cr3 C32 O32 -74(12) . . . . ?
C34 Cr3 C32 O32 -19(31) . . . . ?
C36 Cr3 C32 O32 -161(12) . . . . ?
C35 Cr3 C33 O33 -144(11) . . . . ?
C31 Cr3 C33 O33 34(12) . . . . ?
C32 Cr3 C33 O33 126(11) . . . . ?
C34 Cr3 C33 O33 -55(11) . . . . ?
C36 Cr3 C33 O33 33(11) . . . . ?
C35 Cr3 C34 O34 -9(21) . . . . ?
C33 Cr3 C34 O34 -104(21) . . . . ?
C31 Cr3 C34 O34 82(21) . . . . ?
C32 Cr3 C34 O34 27(36) . . . . ?
C36 Cr3 C34 O34 170(100) . . . . ?
C33 Cr3 C35 O35 112(11) . . . . ?
C31 Cr3 C35 O35 -67(11) . . . . ?
C32 Cr3 C35 O35 -158(11) . . . . ?
C34 Cr3 C35 O35 22(11) . . . . ?
C36 Cr3 C35 O35 0(14) . . . . ?
O231 Ti2 O36 C36 -50.0(3) . . . . ?
O241 Ti2 O36 C36 53.6(3) . . . . ?
O26 Ti2 O36 C36 178.7(3) . . . . ?
N221 Ti2 O36 C36 -135.8(3) . . . . ?
N212 Ti2 O36 C36 140.9(3) . . . . ?
Ti2 O36 C36 C37 25.9(4) . . . . ?
Ti2 O36 C36 Cr3 -151.59(18) . . . . ?
C35 Cr3 C36 O36 67(3) . . . . ?
C33 Cr3 C36 O36 -45.5(2) . . . . ?
C31 Cr3 C36 O36 134.7(2) . . . . ?
C32 Cr3 C36 O36 -135.4(2) . . . . ?
C34 Cr3 C36 O36 44.9(2) . . . . ?
C35 Cr3 C36 C37 -110(3) . . . . ?
C33 Cr3 C36 C37 137.3(3) . . . . ?
C31 Cr3 C36 C37 -42.6(3) . . . . ?
C32 Cr3 C36 C37 47.3(3) . . . . ?
C34 Cr3 C36 C37 -132.4(3) . . . . ?
O121 Ti1 N111 C112 -112.7(5) 2_656 . . . ?
O121 Ti1 N111 C112 37.30(17) . . . . ?
O16 Ti1 N111 C112 -63.16(16) 2_656 . . . ?
O16 Ti1 N111 C112 132.10(17) . . . . ?
N111 Ti1 N111 C112 -147.19(19) 2_656 . . . ?
O121 Ti1 N111 C116 77.1(5) 2_656 . . . ?
O121 Ti1 N111 C116 -132.95(17) . . . . ?
O16 Ti1 N111 C116 126.59(18) 2_656 . . . ?
O16 Ti1 N111 C116 -38.16(17) . . . . ?
N111 Ti1 N111 C116 42.55(15) 2_656 . . . ?
C116 N111 C112 C113 -0.1(3) . . . . ?
Ti1 N111 C112 C113 -171.06(19) . . . . ?
N111 C112 C113 C114 0.4(4) . . . . ?
C112 C113 C114 C115 -0.6(4) . . . . ?
C113 C114 C115 C116 0.6(3) . . . . ?
C112 N111 C116 C115 0.1(3) . . . . ?
Ti1 N111 C116 C115 170.38(17) . . . . ?
C114 C115 C116 N111 -0.3(3) . . . . ?
O121 Ti1 O121 C122 -21.2(3) 2_656 . . . ?
O16 Ti1 O121 C122 -117.4(3) 2_656 . . . ?
O16 Ti1 O121 C122 79.6(3) . . . . ?
N111 Ti1 O121 C122 128.4(5) 2_656 . . . ?
N111 Ti1 O121 C122 162.8(3) . . . . ?
Ti1 O121 C122 C123 -168.2(3) . . . . ?
Ti1 O121 C122 C124 -44.6(4) . . . . ?
O231 Ti2 N212 C213 115.6(4) . . . . ?
O241 Ti2 N212 C213 -43.27(17) . . . . ?
O36 Ti2 N212 C213 -136.14(17) . . . . ?
O26 Ti2 N212 C213 57.15(16) . . . . ?
N221 Ti2 N212 C213 142.17(17) . . . . ?
O231 Ti2 N212 C217 -75.4(4) . . . . ?
O241 Ti2 N212 C217 125.71(19) . . . . ?
O36 Ti2 N212 C217 32.84(19) . . . . ?
O26 Ti2 N212 C217 -133.87(19) . . . . ?
N221 Ti2 N212 C217 -48.85(19) . . . . ?
C217 N212 C213 C214 -1.8(3) . . . . ?
Ti2 N212 C213 C214 167.9(2) . . . . ?
N212 C213 C214 C215 -0.1(4) . . . . ?
C213 C214 C215 C216 1.9(4) . . . . ?
C214 C215 C216 C217 -1.9(4) . . . . ?
C213 N212 C217 C216 1.8(3) . . . . ?
Ti2 N212 C217 C216 -167.20(19) . . . . ?
C215 C216 C217 N212 0.0(4) . . . . ?
O231 Ti2 N221 C222 125.34(18) . . . . ?
O241 Ti2 N221 C222 -78.2(4) . . . . ?
O36 Ti2 N221 C222 -133.56(19) . . . . ?
O26 Ti2 N221 C222 31.06(18) . . . . ?
N212 Ti2 N221 C222 -49.61(18) . . . . ?
O231 Ti2 N221 C226 -49.58(17) . . . . ?
O241 Ti2 N221 C226 106.9(4) . . . . ?
O36 Ti2 N221 C226 51.52(17) . . . . ?
O26 Ti2 N221 C226 -143.86(17) . . . . ?
N212 Ti2 N221 C226 135.47(17) . . . . ?
C226 N221 C222 C223 0.0(3) . . . . ?
Ti2 N221 C222 C223 -174.92(18) . . . . ?
N221 C222 C223 C224 -0.3(4) . . . . ?
C222 C223 C224 C225 0.3(4) . . . . ?
C223 C224 C225 C226 -0.1(4) . . . . ?
C222 N221 C226 C225 0.1(3) . . . . ?
Ti2 N221 C226 C225 175.41(18) . . . . ?
C224 C225 C226 N221 -0.1(4) . . . . ?
O241 Ti2 O231 C232 149.6(6) . . . . ?
O36 Ti2 O231 C232 -115.3(6) . . . . ?
O26 Ti2 O231 C232 48.6(6) . . . . ?
N221 Ti2 O231 C232 -35.0(6) . . . . ?
N212 Ti2 O231 C232 -8.7(9) . . . . ?
Ti2 O231 C232 C233 -31.1(7) . . . . ?
Ti2 O231 C232 C234 -154.8(5) . . . . ?
O231 Ti2 O241 C24A 88.8(5) . . . . ?
O36 Ti2 O241 C24A -12.7(5) . . . . ?
O26 Ti2 O241 C24A -174.8(5) . . . . ?
N221 Ti2 O241 C24A -67.1(7) . . . . ?
N212 Ti2 O241 C24A -95.4(5) . . . . ?
O231 Ti2 O241 C24D -148(2) . . . . ?
O36 Ti2 O241 C24D 111(2) . . . . ?
O26 Ti2 O241 C24D -51(2) . . . . ?
N221 Ti2 O241 C24D 56(2) . . . . ?
N212 Ti2 O241 C24D 28(2) . . . . ?
C24D O241 C24A C24C 80.6(12) . . . . ?
Ti2 O241 C24A C24C -115.7(9) . . . . ?
C24D O241 C24A C24B -40.6(8) . . . . ?
Ti2 O241 C24A C24B 123.1(6) . . . . ?
C24A O241 C24D C24E 52.9(9) . . . . ?
Ti2 O241 C24D C24E -85(3) . . . . ?
C24A O241 C24D C24F -64.6(12) . . . . ?
Ti2 O241 C24D C24F 157.4(19) . . . . ?
