# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ls365_0m
_database_code_depnum_ccdc_archive 'CCDC 1050181'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_common            
'Tris-(6-methyl pyridonate)-Titanium dimethylamido'
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H24 N4 O3 Ti1'
_chemical_formula_sum            'C40 H48 N8 O6 Ti2'
_chemical_formula_weight         832.66
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   15.541(5)
_cell_length_b                   15.777(5)
_cell_length_c                   17.710(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 113.229(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3990(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.632
_cell_measurement_theta_min      5.348
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.9210
_exptl_absorpt_correction_T_min  0.8599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47362
_diffrn_reflns_theta_full        30.35
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         1.92
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 Apex II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9283
_reflns_number_total             11864
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ?
_refine_diff_density_max         3.219
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         11864
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.041
_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)+(0.0590P)²+4.7142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H14(0.021) H10(0.023) H38A(0.03) H38B(0.03) H38C(0.03) H18A(0.03)
 H18B(0.03) H18C(0.03) H02(0.024) H22(0.026) H15(0.024) H26A(0.037) H26B(0.037)
 H26C(0.037) H36(0.022) H24(0.025) H16(0.023) H39A(0.036) H39B(0.036)
 H39C(0.036) H08(0.023) H35(0.024) H34(0.023) H19A(0.042) H19B(0.042)
 H19C(0.042) H09(0.024) H28(0.031) H30(0.032) H12A(0.032) H12B(0.032)
 H12C(0.032) H23(0.029) H04(0.025) H20A(0.042) H20B(0.042) H20C(0.042)
 H06A(0.038) H06B(0.038) H06C(0.038) H40A(0.04) H40B(0.04) H40C(0.04)
 H03(0.026) H29(0.037) H32A(0.046) H32B(0.046) H32C(0.046)
 Fixed X: H14(0.2657) H10(0.3602) H38A(0.4886) H38B(0.4084) H38C(0.4132) H18A(-
 0.0033) H18B(0.0825) H18C(0.0531) H02(-0.2414) H22(0.7416) H15(0.2958)
 H26A(0.4258) H26B(0.5003) H26C(0.463) H36(0.2769) H24(0.6395) H16(0.2055)
 H39A(0.6368) H39B(0.6047) H39C(0.5608) H08(0.1325) H35(0.1909) H34(0.2278)
 H19A(-0.1236) H19B(-0.0744) H19C(-0.0409) H09(0.2852) H28(0.4216) H30(0.1775)
 H12A(0.2537) H12B(0.3468) H12C(0.328) H23(0.7569) H04(-0.1677) H20A(0.0647)
 H20B(0.0781) H20C(-0.0176) H06A(0.0512) H06B(-0.0299) H06C(-0.0031)
 H40A(0.4531) H40B(0.4247) H40C(0.5241) H03(-0.2716) H29(0.273) H32A(0.2464)
 H32B(0.1548) H32C(0.1967)
 Fixed Y: H14(0.1667) H10(-0.1413) H38A(0.3755) H38B(0.4312) H38C(0.334)
 H18A(0.2102) H18B(0.2314) H18C(0.1368) H02(0.1447) H22(0.322) H15(0.2729)
 H26A(0.3078) H26B(0.2885) H26C(0.2152) H36(0.4575) H24(0.3635) H16(0.2869)
 H39A(0.0187) H39B(0.0509) H39C(-0.0317) H08(-0.1112) H35(0.4226) H34(0.3023)
 H19A(-0.143) H19B(-0.1354) H19C(-0.2039) H09(-0.1579) H28(0.0496) H30(-0.0003)
 H12A(-0.0653) H12B(-0.1053) H12C(-0.0081) H23(0.3814) H04(0.2316) H20A(-
 0.1656) H20B(-0.0698) H20C(-0.1149) H06A(0.1636) H06B(0.1804) H06C(0.0872)
 H40A(-0.021) H40B(0.0685) H40C(0.0314) H03(0.2296) H29(-0.0111) H32A(0.0504)
 H32B(0.0412) H32C(0.1313)
 Fixed Z: H14(0.7992) H10(1.0136) H38A(0.5765) H38B(0.5142) H38C(0.4978)
 H18A(0.9302) H18B(1.0118) H18C(0.9882) H02(0.7532) H22(0.7825) H15(0.8961)
 H26A(0.8583) H26B(0.9468) H26C(0.8823) H36(0.5498) H24(0.9554) H16(0.9732)
 H39A(0.7801) H39B(0.6894) H39C(0.7084) H08(1.0659) H35(0.628) H34(0.7086)
 H19A(0.7083) H19B(0.8042) H19C(0.7577) H09(1.103) H28(0.4373) H30(0.4568)
 H12A(0.8114) H12B(0.874) H12C(0.8777) H23(0.9073) H04(0.5737) H20A(0.6976)
 H20B(0.6813) H20C(0.6318) H06A(0.6475) H06B(0.5617) H06C(0.5928) H40A(0.7739)
 H40B(0.7949) H40C(0.8472) H03(0.6385) H29(0.3848) H32A(0.6563) H32B(0.5766)
 H32C(0.607)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ti01 Ti 0.03232(2) 0.00827(2) 0.814538(19) 0.01238(8) Uani 1 1 d . . .
Ti02 Ti 0.47140(2) 0.17489(2) 0.678392(19) 0.01345(8) Uani 1 1 d . . .
O01 O -0.09277(9) 0.04299(9) 0.81430(8) 0.0172(3) Uani 1 1 d . . .
O04 O 0.59375(10) 0.22981(9) 0.68971(8) 0.0184(3) Uani 1 1 d . . .
O05 O 0.48661(10) 0.13999(9) 0.57512(8) 0.0190(3) Uani 1 1 d . . .
N03 N 0.10474(11) 0.12526(10) 0.86668(9) 0.0133(3) Uani 1 1 d . . .
O02 O 0.03368(10) -0.03934(9) 0.92020(8) 0.0180(3) Uani 1 1 d . . .
O03 O 0.12848(9) 0.05265(8) 0.77075(8) 0.0149(3) Uani 1 1 d . . .
O06 O 0.36584(10) 0.19597(9) 0.71781(8) 0.0168(3) Uani 1 1 d . . .
N07 N 0.38479(11) 0.28735(10) 0.63250(9) 0.0130(3) Uani 1 1 d . . .
N02 N 0.16514(11) -0.05409(10) 0.90371(9) 0.0143(3) Uani 1 1 d . . .
N04 N 0.00119(11) -0.08734(10) 0.74630(9) 0.0163(3) Uani 1 1 d . . .
N05 N 0.54746(11) 0.25710(10) 0.78908(9) 0.0147(3) Uani 1 1 d . . .
N06 N 0.35237(12) 0.10438(10) 0.58041(9) 0.0168(3) Uani 1 1 d . . .
N01 N -0.06024(11) 0.09660(10) 0.71450(9) 0.0146(3) Uani 1 1 d . . .
N08 N 0.51167(11) 0.07381(10) 0.73807(9) 0.0155(3) Uani 1 1 d . . .
C05 C -0.07727(14) 0.14673(13) 0.64864(11) 0.0170(4) Uani 1 1 d . . .
C17 C 0.12114(13) 0.18767(12) 0.92219(11) 0.0152(3) Uani 1 1 d . . .
C14 C 0.22994(13) 0.17224(12) 0.83042(12) 0.0173(4) Uani 1 1 d . . .
H14 H 0.2657 0.1667 0.7992 0.021 Uiso 1 1 calc R . .
C21 C 0.61450(14) 0.26847(12) 0.76002(11) 0.0165(3) Uani 1 1 d . . .
C11 C 0.25341(14) -0.08030(12) 0.92502(11) 0.0159(3) Uani 1 1 d . . .
C10 C 0.29954(14) -0.12124(12) 0.99929(12) 0.0189(4) Uani 1 1 d . . .
H10 H 0.3602 -0.1413 1.0136 0.023 Uiso 1 1 calc R . .
C38 C 0.42387(15) 0.37634(13) 0.53945(11) 0.0198(4) Uani 1 1 d . . .
H38A H 0.4886 0.3755 0.5765 0.030 Uiso 1 1 calc R . .
H38B H 0.4084 0.4312 0.5142 0.030 Uiso 1 1 calc R . .
H38C H 0.4132 0.3340 0.4978 0.030 Uiso 1 1 calc R . .
C18 C 0.05769(14) 0.19190(14) 0.96710(12) 0.0203(4) Uani 1 1 d . . .
H18A H -0.0033 0.2102 0.9302 0.030 Uiso 1 1 calc R . .
H18B H 0.0825 0.2314 1.0118 0.030 Uiso 1 1 calc R . .
H18C H 0.0531 0.1368 0.9882 0.030 Uiso 1 1 calc R . .
C02 C -0.20103(14) 0.14550(13) 0.72593(12) 0.0201(4) Uani 1 1 d . . .
H02 H -0.2414 0.1447 0.7532 0.024 Uiso 1 1 calc R . .
C22 C 0.69531(15) 0.31494(13) 0.80291(13) 0.0215(4) Uani 1 1 d . . .
H22 H 0.7416 0.3220 0.7825 0.026 Uiso 1 1 calc R . .
C33 C 0.33564(13) 0.26614(12) 0.67716(11) 0.0150(3) Uani 1 1 d . . .
C31 C 0.26873(15) 0.06677(13) 0.55217(13) 0.0219(4) Uani 1 1 d . . .
C15 C 0.24705(14) 0.23512(13) 0.88790(12) 0.0197(4) Uani 1 1 d . . .
H15 H 0.2958 0.2729 0.8961 0.024 Uiso 1 1 calc R . .
C37 C 0.36403(13) 0.35820(12) 0.58587(10) 0.0157(3) Uani 1 1 d . . .
C26 C 0.47948(16) 0.27411(15) 0.88968(13) 0.0248(4) Uani 1 1 d . . .
H26A H 0.4258 0.3078 0.8583 0.037 Uiso 1 1 calc R . .
H26B H 0.5003 0.2885 0.9468 0.037 Uiso 1 1 calc R . .
H26C H 0.4630 0.2152 0.8823 0.037 Uiso 1 1 calc R . .
C36 C 0.29173(14) 0.40920(12) 0.58266(11) 0.0184(4) Uani 1 1 d . . .
H36 H 0.2769 0.4575 0.5498 0.022 Uiso 1 1 calc R . .
C27 C 0.40764(15) 0.09924(12) 0.53794(11) 0.0185(4) Uani 1 1 d . . .
C13 C 0.15575(13) 0.11657(12) 0.82088(11) 0.0136(3) Uani 1 1 d . . .
C24 C 0.63400(15) 0.33888(13) 0.90602(12) 0.0208(4) Uani 1 1 d . . .
H24 H 0.6395 0.3635 0.9554 0.025 Uiso 1 1 calc R . .
C25 C 0.55612(15) 0.29094(12) 0.86110(11) 0.0185(4) Uani 1 1 d . . .
C16 C 0.19303(14) 0.24384(12) 0.93449(12) 0.0188(4) Uani 1 1 d . . .
H16 H 0.2055 0.2869 0.9732 0.023 Uiso 1 1 calc R . .
C07 C 0.11984(13) -0.06701(12) 0.95338(11) 0.0155(3) Uani 1 1 d . . .
C39 C 0.58466(16) 0.02368(14) 0.72815(13) 0.0241(4) Uani 1 1 d . . .
H39A H 0.6368 0.0187 0.7801 0.036 Uiso 1 1 calc R . .
H39B H 0.6047 0.0509 0.6894 0.036 Uiso 1 1 calc R . .
H39C H 0.5608 -0.0317 0.7084 0.036 Uiso 1 1 calc R . .
C08 C 0.16340(15) -0.10481(13) 1.03075(11) 0.0192(4) Uani 1 1 d . . .
H08 H 0.1325 -0.1112 1.0659 0.023 Uiso 1 1 calc R . .
C35 C 0.23994(14) 0.38798(13) 0.62951(12) 0.0196(4) Uani 1 1 d . . .
H35 H 0.1909 0.4226 0.6280 0.024 Uiso 1 1 calc R . .
C34 C 0.26134(14) 0.31679(13) 0.67716(12) 0.0192(4) Uani 1 1 d . . .
H34 H 0.2278 0.3023 0.7086 0.023 Uiso 1 1 calc R . .
C01 C -0.12033(13) 0.09542(12) 0.75202(11) 0.0153(3) Uani 1 1 d . . .
C19 C -0.06503(17) -0.14750(15) 0.75487(14) 0.0281(5) Uani 1 1 d . . .
H19A H -0.1236 -0.1430 0.7083 0.042 Uiso 1 1 calc R . .
H19B H -0.0744 -0.1354 0.8042 0.042 Uiso 1 1 calc R . .
H19C H -0.0409 -0.2039 0.7577 0.042 Uiso 1 1 calc R . .
C09 C 0.25397(15) -0.13200(13) 1.05236(12) 0.0203(4) Uani 1 1 d . . .
H09 H 0.2852 -0.1579 1.1030 0.024 Uiso 1 1 calc R . .
C28 C 0.38173(17) 0.05462(14) 0.46475(12) 0.0256(4) Uani 1 1 d . . .
H28 H 0.4216 0.0496 0.4373 0.031 Uiso 1 1 calc R . .
C30 C 0.23684(16) 0.02404(13) 0.47760(13) 0.0263(4) Uani 1 1 d . . .
H30 H 0.1775 -0.0003 0.4568 0.032 Uiso 1 1 calc R . .
C12 C 0.29961(14) -0.06322(14) 0.86680(12) 0.0214(4) Uani 1 1 d . . .
H12A H 0.2537 -0.0653 0.8114 0.032 Uiso 1 1 calc R . .
H12B H 0.3468 -0.1053 0.8740 0.032 Uiso 1 1 calc R . .
H12C H 0.3280 -0.0081 0.8777 0.032 Uiso 1 1 calc R . .
C23 C 0.70389(16) 0.35005(14) 0.87685(13) 0.0242(4) Uani 1 1 d . . .
H23 H 0.7569 0.3814 0.9073 0.029 Uiso 1 1 calc R . .
C04 C -0.15606(15) 0.19710(13) 0.61923(12) 0.0211(4) Uani 1 1 d . . .
H04 H -0.1677 0.2316 0.5737 0.025 Uiso 1 1 calc R . .
C20 C 0.03438(17) -0.11142(15) 0.68407(13) 0.0279(5) Uani 1 1 d . . .
H20A H 0.0647 -0.1656 0.6976 0.042 Uiso 1 1 calc R . .
H20B H 0.0781 -0.0698 0.6813 0.042 Uiso 1 1 calc R . .
H20C H -0.0176 -0.1149 0.6318 0.042 Uiso 1 1 calc R . .
C06 C -0.00866(16) 0.14425(15) 0.60917(13) 0.0255(4) Uani 1 1 d . . .
H06A H 0.0512 0.1636 0.6475 0.038 Uiso 1 1 calc R . .
H06B H -0.0299 0.1804 0.5617 0.038 Uiso 1 1 calc R . .
H06C H -0.0031 0.0872 0.5928 0.038 Uiso 1 1 calc R . .
C40 C 0.47535(17) 0.03493(15) 0.79310(13) 0.0265(4) Uani 1 1 d . . .
H40A H 0.4531 -0.0210 0.7739 0.040 Uiso 1 1 calc R . .
H40B H 0.4247 0.0685 0.7949 0.040 Uiso 1 1 calc R . .
H40C H 0.5241 0.0314 0.8472 0.040 Uiso 1 1 calc R . .
C03 C -0.21818(15) 0.19598(14) 0.65833(13) 0.0220(4) Uani 1 1 d . . .
H03 H -0.2716 0.2296 0.6385 0.026 Uiso 1 1 calc R . .
C29 C 0.29387(19) 0.01792(15) 0.43452(13) 0.0310(5) Uani 1 1 d . . .
H29 H 0.2730 -0.0111 0.3848 0.037 Uiso 1 1 calc R . .
C32 C 0.21157(17) 0.07298(15) 0.60248(16) 0.0309(5) Uani 1 1 d . . .
H32A H 0.2464 0.0504 0.6563 0.046 Uiso 1 1 calc R . .
H32B H 0.1548 0.0412 0.5766 0.046 Uiso 1 1 calc R . .
H32C H 0.1967 0.1313 0.6070 0.046 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ti01 O01 2.0181(15) . ?
Ti01 N03 2.1693(17) . ?
Ti01 O02 2.0088(14) . ?
Ti01 O03 2.0589(14) . ?
Ti01 N02 2.2696(17) . ?
Ti01 N04 1.8732(17) . ?
Ti01 N01 2.2672(17) . ?
Ti01 C13 2.5380(19) . ?
Ti01 C07 2.5824(19) . ?
Ti01 C01 2.583(2) . ?
Ti02 O04 2.0263(16) . ?
Ti02 O05 2.0113(14) . ?
Ti02 O06 2.0475(14) . ?
Ti02 N07 2.1811(16) . ?
Ti02 N05 2.2571(16) . ?
Ti02 N06 2.2668(17) . ?
Ti02 N08 1.8789(17) . ?
Ti02 C21 2.584(2) . ?
Ti02 C33 2.547(2) . ?
Ti02 C27 2.579(2) . ?
O01 C01 1.308(2) . ?
O04 C21 1.308(2) . ?
O05 C27 1.310(3) . ?
N03 C17 1.343(2) . ?
N03 C13 1.346(2) . ?
O02 C07 1.307(2) . ?
O03 C13 1.299(2) . ?
O06 C33 1.303(2) . ?
N07 C33 1.341(2) . ?
N07 C37 1.351(2) . ?
N02 C11 1.337(3) . ?
N02 C07 1.341(2) . ?
N04 C19 1.451(3) . ?
N04 C20 1.440(3) . ?
N05 C21 1.344(2) . ?
N05 C25 1.340(2) . ?
N06 C31 1.334(3) . ?
N06 C27 1.349(3) . ?
N01 C05 1.346(2) . ?
N01 C01 1.343(2) . ?
N08 C39 1.449(3) . ?
N08 C40 1.442(3) . ?
C05 C04 1.378(3) . ?
C05 C06 1.488(3) . ?
C17 C18 1.493(3) . ?
C17 C16 1.374(3) . ?
C14 C15 1.370(3) . ?
C14 C13 1.406(3) . ?
C21 C22 1.393(3) . ?
C11 C10 1.385(3) . ?
C11 C12 1.495(3) . ?
C10 C09 1.392(3) . ?
C38 C37 1.492(3) . ?
C02 C01 1.398(3) . ?
C02 C03 1.374(3) . ?
C22 C23 1.379(3) . ?
C33 C34 1.404(3) . ?
C31 C30 1.389(3) . ?
C31 C32 1.489(3) . ?
C15 C16 1.397(3) . ?
C37 C36 1.365(3) . ?
C26 C25 1.490(3) . ?
C36 C35 1.405(3) . ?
C27 C28 1.388(3) . ?
C24 C25 1.382(3) . ?
C24 C23 1.386(3) . ?
C07 C08 1.400(3) . ?
C08 C09 1.374(3) . ?
C35 C34 1.365(3) . ?
C28 C29 1.382(3) . ?
C30 C29 1.382(4) . ?
C04 C03 1.392(3) . ?

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
O01 Ti01 N03 96.18(6) . . ?
O01 Ti01 O03 138.47(6) . . ?
O01 Ti01 N02 136.89(6) . . ?
O01 Ti01 N01 61.17(6) . . ?
O01 Ti01 C13 121.87(6) . . ?
O01 Ti01 C07 105.78(6) . . ?
O01 Ti01 C01 29.95(6) . . ?
N03 Ti01 N02 84.02(6) . . ?
N03 Ti01 N01 82.67(6) . . ?
N03 Ti01 C13 32.03(6) . . ?
N03 Ti01 C07 89.77(6) . . ?
N03 Ti01 C01 87.95(6) . . ?
O02 Ti01 O01 76.09(6) . . ?
O02 Ti01 N03 96.23(6) . . ?
O02 Ti01 O03 137.35(6) . . ?
O02 Ti01 N02 61.13(6) . . ?
O02 Ti01 N01 136.73(6) . . ?
O02 Ti01 C13 118.72(6) . . ?
O02 Ti01 C07 29.88(6) . . ?
O02 Ti01 C01 105.59(6) . . ?
O03 Ti01 N03 62.56(6) . . ?
O03 Ti01 N02 79.25(6) . . ?
O03 Ti01 N01 80.08(6) . . ?
O03 Ti01 C13 30.63(5) . . ?
O03 Ti01 C07 109.09(6) . . ?
O03 Ti01 C01 109.75(6) . . ?
N02 Ti01 C13 78.29(6) . . ?
N02 Ti01 C07 31.26(6) . . ?
N02 Ti01 C01 163.42(6) . . ?
N04 Ti01 O01 102.34(7) . . ?
N04 Ti01 N03 156.69(7) . . ?
N04 Ti01 O02 101.83(7) . . ?
N04 Ti01 O03 94.13(6) . . ?
N04 Ti01 N02 91.86(7) . . ?
N04 Ti01 N01 93.90(7) . . ?
N04 Ti01 C13 124.68(7) . . ?
N04 Ti01 C07 98.57(7) . . ?
N04 Ti01 C01 101.08(7) . . ?
N01 Ti01 N02 158.88(6) . . ?
N01 Ti01 C13 81.74(6) . . ?
N01 Ti01 C07 163.82(6) . . ?
N01 Ti01 C01 31.29(5) . . ?
C13 Ti01 C07 99.35(6) . . ?
C13 Ti01 C01 102.18(6) . . ?
C07 Ti01 C01 134.64(6) . . ?
O04 Ti02 O06 138.04(6) . . ?
O04 Ti02 N07 96.09(6) . . ?
O04 Ti02 N05 61.24(6) . . ?
O04 Ti02 N06 137.41(6) . . ?
O04 Ti02 C21 29.95(5) . . ?
O04 Ti02 C33 120.06(7) . . ?
O04 Ti02 C27 106.37(6) . . ?
O05 Ti02 O04 76.39(6) . . ?
O05 Ti02 O06 138.75(6) . . ?
O05 Ti02 N07 99.23(6) . . ?
O05 Ti02 N05 137.55(6) . . ?
O05 Ti02 N06 61.49(6) . . ?
O05 Ti02 C21 106.33(6) . . ?
O05 Ti02 C33 122.75(6) . . ?
O05 Ti02 C27 30.05(6) . . ?
O06 Ti02 N07 62.30(6) . . ?
O06 Ti02 N05 79.99(6) . . ?
O06 Ti02 N06 79.58(6) . . ?
O06 Ti02 C21 110.17(6) . . ?
O06 Ti02 C33 30.55(6) . . ?
O06 Ti02 C27 110.45(6) . . ?
N07 Ti02 N05 83.74(6) . . ?
N07 Ti02 N06 85.22(6) . . ?
N07 Ti02 C21 90.70(6) . . ?
N07 Ti02 C33 31.76(6) . . ?
N07 Ti02 C27 94.09(6) . . ?
N05 Ti02 N06 159.49(6) . . ?
N05 Ti02 C21 31.30(6) . . ?
N05 Ti02 C33 80.27(6) . . ?
N05 Ti02 C27 166.94(6) . . ?
N06 Ti02 C21 166.15(6) . . ?
N06 Ti02 C33 81.24(6) . . ?
N06 Ti02 C27 31.50(6) . . ?
N08 Ti02 O04 102.47(7) . . ?
N08 Ti02 O05 98.43(7) . . ?
N08 Ti02 O06 94.59(6) . . ?
N08 Ti02 N07 156.89(7) . . ?
N08 Ti02 N05 93.15(7) . . ?
N08 Ti02 N06 90.25(7) . . ?
N08 Ti02 C21 98.51(7) . . ?
N08 Ti02 C33 125.14(7) . . ?
N08 Ti02 C27 93.77(7) . . ?
C33 Ti02 C21 102.07(7) . . ?
C33 Ti02 C27 104.57(6) . . ?
C27 Ti02 C21 136.26(6) . . ?
C01 O01 Ti01 99.69(11) . . ?
C21 O04 Ti02 99.38(11) . . ?
C27 O05 Ti02 99.71(11) . . ?
C17 N03 Ti01 148.46(13) . . ?
C17 N03 C13 121.93(16) . . ?
C13 N03 Ti01 89.24(11) . . ?
C07 O02 Ti01 100.15(11) . . ?
C13 O03 Ti01 95.52(10) . . ?
C33 O06 Ti02 96.44(11) . . ?
C33 N07 Ti02 89.35(11) . . ?
C33 N07 C37 120.85(16) . . ?
C37 N07 Ti02 149.80(13) . . ?
C11 N02 Ti01 151.76(13) . . ?
C11 N02 C07 120.89(16) . . ?
C07 N02 Ti01 87.35(12) . . ?
C19 N04 Ti01 118.20(13) . . ?
C20 N04 Ti01 128.83(14) . . ?
C20 N04 C19 112.97(17) . . ?
C21 N05 Ti02 87.92(11) . . ?
C25 N05 Ti02 151.33(14) . . ?
C25 N05 C21 120.64(17) . . ?
C31 N06 Ti02 152.34(14) . . ?
C31 N06 C27 120.33(17) . . ?
C27 N06 Ti02 87.10(12) . . ?
C05 N01 Ti01 152.30(13) . . ?
C01 N01 Ti01 87.45(11) . . ?
C01 N01 C05 119.97(17) . . ?
C39 N08 Ti02 119.87(13) . . ?
C40 N08 Ti02 127.52(14) . . ?
C40 N08 C39 112.56(16) . . ?
N01 C05 C04 120.52(18) . . ?
N01 C05 C06 117.33(17) . . ?
C04 C05 C06 122.15(18) . . ?
N03 C17 C18 116.63(17) . . ?
N03 C17 C16 119.77(17) . . ?
C16 C17 C18 123.59(17) . . ?
C15 C14 C13 116.84(18) . . ?
O04 C21 Ti02 50.67(9) . . ?
O04 C21 N05 111.42(17) . . ?
O04 C21 C22 126.56(18) . . ?
N05 C21 Ti02 60.78(10) . . ?
N05 C21 C22 122.01(17) . . ?
C22 C21 Ti02 176.22(15) . . ?
N02 C11 C10 120.11(17) . . ?
N02 C11 C12 117.90(16) . . ?
C10 C11 C12 121.98(18) . . ?
C11 C10 C09 119.18(19) . . ?
C03 C02 C01 117.15(18) . . ?
C23 C22 C21 117.27(19) . . ?
O06 C33 Ti02 53.01(9) . . ?
O06 C33 N07 111.90(16) . . ?
O06 C33 C34 126.91(17) . . ?
N07 C33 Ti02 58.89(10) . . ?
N07 C33 C34 121.19(17) . . ?
C34 C33 Ti02 179.48(16) . . ?
N06 C31 C30 120.1(2) . . ?
N06 C31 C32 118.01(19) . . ?
C30 C31 C32 121.9(2) . . ?
C14 C15 C16 121.62(18) . . ?
N07 C37 C38 116.43(17) . . ?
N07 C37 C36 120.49(17) . . ?
C36 C37 C38 123.08(18) . . ?
C37 C36 C35 119.26(18) . . ?
O05 C27 Ti02 50.25(9) . . ?
O05 C27 N06 111.51(16) . . ?
O05 C27 C28 125.99(19) . . ?
N06 C27 Ti02 61.40(10) . . ?
N06 C27 C28 122.5(2) . . ?
C28 C27 Ti02 174.42(17) . . ?
N03 C13 Ti01 58.73(10) . . ?
N03 C13 C14 120.93(17) . . ?
O03 C13 Ti01 53.85(9) . . ?
O03 C13 N03 112.33(16) . . ?
O03 C13 C14 126.74(17) . . ?
C14 C13 Ti01 174.75(13) . . ?
C25 C24 C23 119.50(18) . . ?
N05 C25 C26 117.31(18) . . ?
N05 C25 C24 120.15(19) . . ?
C24 C25 C26 122.54(18) . . ?
C17 C16 C15 118.90(18) . . ?
O02 C07 Ti01 49.97(8) . . ?
O02 C07 N02 111.34(16) . . ?
O02 C07 C08 126.62(17) . . ?
N02 C07 Ti01 61.39(10) . . ?
N02 C07 C08 122.03(18) . . ?
C08 C07 Ti01 176.10(15) . . ?
C09 C08 C07 116.90(18) . . ?
C34 C35 C36 120.30(18) . . ?
C35 C34 C33 117.91(18) . . ?
O01 C01 Ti01 50.36(9) . . ?
O01 C01 N01 111.44(16) . . ?
O01 C01 C02 126.09(17) . . ?
N01 C01 Ti01 61.26(10) . . ?
N01 C01 C02 122.47(17) . . ?
C02 C01 Ti01 174.41(14) . . ?
C08 C09 C10 120.79(18) . . ?
C29 C28 C27 116.9(2) . . ?
C29 C30 C31 119.5(2) . . ?
C22 C23 C24 120.4(2) . . ?
C05 C04 C03 119.46(18) . . ?
C02 C03 C04 120.43(19) . . ?
C28 C29 C30 120.5(2) . . ?


_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ls334_0m
_database_code_depnum_ccdc_archive 'CCDC 1050182'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97


_chemical_name_systematic        ?
_chemical_name_common            
'Bis-(6-methyl pyridonate) Titanium di(isopropoxide)'
_chemical_formula_moiety         'C18 H26 N2 O4 Ti'
_chemical_formula_sum            'C18 H26 N2 O4 Ti'
_chemical_melting_point          ?

_exptl_crystal_description       Plates
_exptl_crystal_colour            Colourless

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         382.31

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5499(6)
_cell_length_b                   13.1813(6)
_cell_length_c                   26.740(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.394(3)
_cell_angle_gamma                90.00
_cell_volume                     3976.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7703
_cell_measurement_theta_min      2.377
_cell_measurement_theta_max      27.349
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8376
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_process_details   SADABS-2008/1

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63100
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         27.49
_reflns_number_total             9082
_reflns_number_gt                7192
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0350P)²+2.6413P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9082
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C19 C 0.75062(15) 0.15562(14) 0.38663(7) 0.0183(4) Uani 1 1 d . . .
C1 C 0.42210(16) 0.53297(14) 0.22720(7) 0.0183(4) Uani 1 1 d . . .
C2 C 0.38193(17) 0.43893(14) 0.20684(7) 0.0238(4) Uani 1 1 d . . .
H2 H 0.4338 0.3922 0.1958 0.029 Uiso 1 1 calc R . .
C20 C 0.77771(16) 0.12636(15) 0.34024(7) 0.0244(4) Uani 1 1 d . . .
H20 H 0.8214 0.1693 0.3225 0.029 Uiso 1 1 calc R . .
C21 C 0.73806(17) 0.03231(16) 0.32142(8) 0.0279(4) Uani 1 1 d . . .
H21 H 0.7554 0.0093 0.2902 0.034 Uiso 1 1 calc R . .
C3 C 0.26435(18) 0.41636(15) 0.20335(8) 0.0274(4) Uani 1 1 d . . .
H3 H 0.2333 0.3539 0.1886 0.033 Uiso 1 1 calc R . .
C4 C 0.19029(17) 0.48425(15) 0.22126(8) 0.0263(4) Uani 1 1 d . . .
H4 H 0.1091 0.4682 0.2189 0.032 Uiso 1 1 calc R . .
C22 C 0.67310(17) -0.02944(15) 0.34745(7) 0.0252(4) Uani 1 1 d . . .
H22 H 0.6443 -0.0933 0.3336 0.030 Uiso 1 1 calc R . .
C5 C 0.23584(16) 0.57504(14) 0.24251(7) 0.0225(4) Uani 1 1 d . . .
C23 C 0.65068(15) 0.00286(14) 0.39375(7) 0.0205(4) Uani 1 1 d . . .
C24 C 0.58415(19) -0.05995(15) 0.42478(8) 0.0304(5) Uani 1 1 d . . .
H24A H 0.6117 -0.0437 0.4612 0.046 Uiso 1 1 calc R . .
H24B H 0.5979 -0.1320 0.4192 0.046 Uiso 1 1 calc R . .
H24C H 0.4992 -0.0452 0.4143 0.046 Uiso 1 1 calc R . .
C6 C 0.16386(18) 0.65168(17) 0.26388(9) 0.0346(5) Uani 1 1 d . . .
H6A H 0.1941 0.6577 0.3009 0.052 Uiso 1 1 calc R . .
H6B H 0.0808 0.6299 0.2571 0.052 Uiso 1 1 calc R . .
H6C H 0.1695 0.7176 0.2476 0.052 Uiso 1 1 calc R . .
C25 C 0.77531(16) 0.09547(14) 0.53962(7) 0.0191(4) Uani 1 1 d . . .
C7 C 0.46060(15) 0.67782(13) 0.35906(7) 0.0184(4) Uani 1 1 d . . .
C8 C 0.43096(17) 0.67398(15) 0.40686(7) 0.0235(4) Uani 1 1 d . . .
H8 H 0.3950 0.7299 0.4200 0.028 Uiso 1 1 calc R . .
C26 C 0.81302(18) 0.02655(15) 0.57924(7) 0.0254(4) Uani 1 1 d . . .
H26 H 0.7584 -0.0054 0.5962 0.030 Uiso 1 1 calc R . .
C27 C 0.93301(18) 0.00645(16) 0.59296(8) 0.0283(4) Uani 1 1 d . . .
H27 H 0.9621 -0.0396 0.6201 0.034 Uiso 1 1 calc R . .
C9 C 0.45641(18) 0.58482(16) 0.43415(7) 0.0272(4) Uani 1 1 d . . .
H9 H 0.4375 0.5790 0.4669 0.033 Uiso 1 1 calc R . .
C10 C 0.50925(17) 0.50337(15) 0.41457(7) 0.0246(4) Uani 1 1 d . . .
H10 H 0.5263 0.4424 0.4337 0.030 Uiso 1 1 calc R . .
C29 C 0.96869(16) 0.11990(14) 0.52793(7) 0.0195(4) Uani 1 1 d . . .
C11 C 0.53668(15) 0.51253(14) 0.36676(7) 0.0197(4) Uani 1 1 d . . .
C12 C 0.59357(19) 0.42901(15) 0.34249(8) 0.0290(4) Uani 1 1 d . . .
H12A H 0.5350 0.3991 0.3144 0.044 Uiso 1 1 calc R . .
H12B H 0.6232 0.3767 0.3681 0.044 Uiso 1 1 calc R . .
H12C H 0.6597 0.4566 0.3291 0.044 Uiso 1 1 calc R . .
C30 C 1.04783(16) 0.17470(15) 0.49929(8) 0.0248(4) Uani 1 1 d . . .
H30A H 1.0044 0.1882 0.4642 0.037 Uiso 1 1 calc R . .
H30B H 1.1174 0.1327 0.4984 0.037 Uiso 1 1 calc R . .
H30C H 1.0735 0.2390 0.5165 0.037 Uiso 1 1 calc R . .
C13 C 0.77546(17) 0.68533(16) 0.31710(9) 0.0343(5) Uani 1 1 d . . .
H13 H 0.7799 0.6111 0.3100 0.041 Uiso 1 1 calc R . .
C31 C 0.84696(17) 0.40071(15) 0.51316(9) 0.0313(5) Uani 1 1 d . . .
H31 H 0.9137 0.3687 0.5004 0.038 Uiso 1 1 calc R . .
C14 C 0.8699(2) 0.7397(2) 0.29619(11) 0.0529(7) Uani 1 1 d . . .
H14A H 0.8558 0.7295 0.2591 0.079 Uiso 1 1 calc R . .
H14B H 0.9480 0.7126 0.3123 0.079 Uiso 1 1 calc R . .
H14C H 0.8673 0.8124 0.3036 0.079 Uiso 1 1 calc R . .
C32 C 0.8212(2) 0.50341(18) 0.48845(12) 0.0540(7) Uani 1 1 d . . .
H32A H 0.8003 0.4955 0.4512 0.081 Uiso 1 1 calc R . .
H32B H 0.8916 0.5466 0.4979 0.081 Uiso 1 1 calc R . .
H32C H 0.7549 0.5349 0.5002 0.081 Uiso 1 1 calc R . .
C33 C 0.8798(2) 0.4061(2) 0.57065(10) 0.0543(7) Uani 1 1 d . . .
H33A H 0.8174 0.4418 0.5833 0.082 Uiso 1 1 calc R . .
H33B H 0.9549 0.4429 0.5813 0.082 Uiso 1 1 calc R . .
H33C H 0.8887 0.3373 0.5848 0.082 Uiso 1 1 calc R . .
C15 C 0.7917(2) 0.70092(19) 0.37440(9) 0.0424(6) Uani 1 1 d . . .
H15A H 0.7914 0.7737 0.3819 0.064 Uiso 1 1 calc R . .
H15B H 0.8673 0.6713 0.3919 0.064 Uiso 1 1 calc R . .
H15C H 0.7267 0.6678 0.3864 0.064 Uiso 1 1 calc R . .
C34 C 0.42948(16) 0.19981(15) 0.43206(8) 0.0242(4) Uani 1 1 d . . .
H34 H 0.4379 0.1280 0.4444 0.029 Uiso 1 1 calc R . .
C16 C 0.45075(18) 0.86009(15) 0.18261(7) 0.0246(4) Uani 1 1 d . . .
H16 H 0.3759 0.8992 0.1812 0.030 Uiso 1 1 calc R . .
C35 C 0.34704(17) 0.25494(18) 0.45946(8) 0.0319(5) Uani 1 1 d . . .
H35A H 0.3819 0.2567 0.4962 0.048 Uiso 1 1 calc R . .
H35B H 0.2707 0.2195 0.4536 0.048 Uiso 1 1 calc R . .
H35C H 0.3349 0.3244 0.4463 0.048 Uiso 1 1 calc R . .
C17 C 0.5537(2) 0.93278(18) 0.19405(9) 0.0433(6) Uani 1 1 d . . .
H17A H 0.5574 0.9644 0.2275 0.065 Uiso 1 1 calc R . .
H17B H 0.5432 0.9854 0.1676 0.065 Uiso 1 1 calc R . .
H17C H 0.6276 0.8958 0.1945 0.065 Uiso 1 1 calc R . .
C36 C 0.38674(19) 0.19994(19) 0.37451(8) 0.0354(5) Uani 1 1 d . . .
H36A H 0.3767 0.2701 0.3622 0.053 Uiso 1 1 calc R . .
H36B H 0.3107 0.1643 0.3653 0.053 Uiso 1 1 calc R . .
H36C H 0.4451 0.1656 0.3587 0.053 Uiso 1 1 calc R . .
C18 C 0.44205(19) 0.80577(17) 0.13207(8) 0.0319(5) Uani 1 1 d . . .
H18A H 0.5190 0.7758 0.1309 0.048 Uiso 1 1 calc R . .
H18B H 0.4193 0.8543 0.1039 0.048 Uiso 1 1 calc R . .
H18C H 0.3822 0.7521 0.1287 0.048 Uiso 1 1 calc R . .
C28 C 1.01164(17) 0.05314(15) 0.56739(7) 0.0242(4) Uani 1 1 d . . .
H28 H 1.0941 0.0392 0.5770 0.029 Uiso 1 1 calc R . .
N1 N 0.35062(13) 0.59829(11) 0.24468(6) 0.0179(3) Uani 1 1 d . . .
N2 N 0.51232(13) 0.59926(11) 0.34016(6) 0.0170(3) Uani 1 1 d . . .
N3 N 0.69061(12) 0.09456(11) 0.41263(6) 0.0169(3) Uani 1 1 d . . .
N4 N 0.85155(13) 0.13940(11) 0.51442(6) 0.0179(3) Uani 1 1 d . . .
O1 O 0.53031(11) 0.56926(10) 0.23219(5) 0.0209(3) Uani 1 1 d . . .
O2 O 0.44264(11) 0.75528(9) 0.32671(5) 0.0201(3) Uani 1 1 d . . .
O3 O 0.66309(11) 0.72240(10) 0.29135(5) 0.0241(3) Uani 1 1 d . . .
O4 O 0.46278(12) 0.78839(10) 0.22252(5) 0.0271(3) Uani 1 1 d . . .
O5 O 0.77765(11) 0.24332(9) 0.41018(5) 0.0195(3) Uani 1 1 d . . .
O6 O 0.66537(11) 0.12661(10) 0.52228(5) 0.0212(3) Uani 1 1 d . . .
O7 O 0.74426(11) 0.33895(10) 0.49860(5) 0.0233(3) Uani 1 1 d . . .
O8 O 0.54274(11) 0.24771(9) 0.44431(5) 0.0211(3) Uani 1 1 d . . .
Ti1 Ti 0.50864(3) 0.69599(2) 0.270497(12) 0.01705(8) Uani 1 1 d . . .
Ti2 Ti 0.69604(3) 0.22115(2) 0.468071(12) 0.01654(8) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C19 O5 1.321(2) . ?
C19 N3 1.348(2) . ?
C19 C20 1.397(3) . ?
C19 Ti2 2.5445(18) . ?
C1 O1 1.318(2) . ?
C1 N1 1.344(2) . ?
C1 C2 1.393(3) . ?
C1 Ti1 2.5418(18) . ?
C2 C3 1.374(3) . ?
C20 C21 1.379(3) . ?
C21 C22 1.391(3) . ?
C3 C4 1.392(3) . ?
C4 C5 1.380(3) . ?
C22 C23 1.385(3) . ?
C5 N1 1.350(2) . ?
C5 C6 1.497(3) . ?
C23 N3 1.352(2) . ?
C23 C24 1.496(3) . ?
C25 O6 1.320(2) . ?
C25 N4 1.349(2) . ?
C25 C26 1.393(3) . ?
C25 Ti2 2.5477(19) . ?
C7 O2 1.325(2) . ?
C7 N2 1.347(2) . ?
C7 C8 1.393(2) . ?
C7 Ti1 2.5568(18) . ?
C8 C9 1.381(3) . ?
C26 C27 1.381(3) . ?
C27 C28 1.392(3) . ?
C9 C10 1.392(3) . ?
C10 C11 1.387(3) . ?
C29 N4 1.348(2) . ?
C29 C28 1.382(3) . ?
C29 C30 1.498(3) . ?
C11 N2 1.344(2) . ?
C11 C12 1.499(3) . ?
C13 O3 1.419(2) . ?
C13 C14 1.510(3) . ?
C13 C15 1.517(3) . ?
C31 O7 1.422(2) . ?
C31 C33 1.504(3) . ?
C31 C32 1.508(3) . ?
C34 O8 1.426(2) . ?
C34 C35 1.507(3) . ?
C34 C36 1.512(3) . ?
C16 O4 1.410(2) . ?
C16 C17 1.507(3) . ?
C16 C18 1.513(3) . ?
N1 Ti1 2.2193(15) . ?
N2 Ti1 2.2501(15) . ?
N3 Ti2 2.2240(15) . ?
N4 Ti2 2.2289(15) . ?
O1 Ti1 2.0031(13) . ?
O2 Ti1 1.9856(13) . ?
O3 Ti1 1.7853(13) . ?
O4 Ti1 1.7658(13) . ?
O5 Ti2 1.9992(13) . ?
O6 Ti2 2.0001(13) . ?
O7 Ti2 1.7868(13) . ?
O8 Ti2 1.7828(12) . ?

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
O5 C19 N3 111.82(15) . . ?
O5 C19 C20 126.12(17) . . ?
N3 C19 C20 122.05(17) . . ?
O5 C19 Ti2 51.09(8) . . ?
N3 C19 Ti2 60.81(9) . . ?
C20 C19 Ti2 175.84(14) . . ?
O1 C1 N1 111.85(15) . . ?
O1 C1 C2 126.28(17) . . ?
N1 C1 C2 121.87(17) . . ?
O1 C1 Ti1 51.34(8) . . ?
N1 C1 Ti1 60.72(9) . . ?
C2 C1 Ti1 174.84(14) . . ?
C3 C2 C1 117.44(18) . . ?
C21 C20 C19 116.89(18) . . ?
C20 C21 C22 121.06(18) . . ?
C2 C3 C4 120.59(18) . . ?
C5 C4 C3 119.42(18) . . ?
C23 C22 C21 119.46(18) . . ?
N1 C5 C4 119.92(18) . . ?
N1 C5 C6 116.81(17) . . ?
C4 C5 C6 123.26(18) . . ?
N3 C23 C22 119.62(17) . . ?
N3 C23 C24 117.53(16) . . ?
C22 C23 C24 122.85(17) . . ?
O6 C25 N4 111.90(16) . . ?
O6 C25 C26 126.16(17) . . ?
N4 C25 C26 121.93(17) . . ?
O6 C25 Ti2 51.00(8) . . ?
N4 C25 Ti2 60.90(9) . . ?
C26 C25 Ti2 177.15(14) . . ?
O2 C7 N2 111.55(15) . . ?
O2 C7 C8 126.29(16) . . ?
N2 C7 C8 122.17(17) . . ?
O2 C7 Ti1 50.06(8) . . ?
N2 C7 Ti1 61.48(9) . . ?
C8 C7 Ti1 176.34(14) . . ?
C9 C8 C7 116.69(17) . . ?
C27 C26 C25 117.35(18) . . ?
C26 C27 C28 120.54(18) . . ?
C8 C9 C10 121.23(18) . . ?
C11 C10 C9 119.02(18) . . ?
N4 C29 C28 120.08(17) . . ?
N4 C29 C30 117.28(16) . . ?
C28 C29 C30 122.62(17) . . ?
N2 C11 C10 119.91(17) . . ?
N2 C11 C12 117.19(16) . . ?
C10 C11 C12 122.90(17) . . ?
O3 C13 C14 108.4(2) . . ?
O3 C13 C15 110.18(17) . . ?
C14 C13 C15 111.55(19) . . ?
O7 C31 C33 108.65(19) . . ?
O7 C31 C32 108.63(17) . . ?
C33 C31 C32 112.8(2) . . ?
O8 C34 C35 108.61(16) . . ?
O8 C34 C36 108.43(16) . . ?
C35 C34 C36 113.07(17) . . ?
O4 C16 C17 109.11(16) . . ?
O4 C16 C18 109.61(16) . . ?
C17 C16 C18 112.35(18) . . ?
C29 C28 C27 119.44(18) . . ?
C1 N1 C5 120.69(16) . . ?
C1 N1 Ti1 87.39(10) . . ?
C5 N1 Ti1 151.61(13) . . ?
C11 N2 C7 120.98(15) . . ?
C11 N2 Ti1 152.22(12) . . ?
C7 N2 Ti1 86.78(10) . . ?
C19 N3 C23 120.86(16) . . ?
C19 N3 Ti2 87.23(10) . . ?
C23 N3 Ti2 151.40(13) . . ?
C29 N4 C25 120.63(16) . . ?
C29 N4 Ti2 152.11(13) . . ?
C25 N4 Ti2 87.17(11) . . ?
C1 O1 Ti1 97.74(10) . . ?
C7 O2 Ti1 99.15(10) . . ?
C13 O3 Ti1 146.40(13) . . ?
C16 O4 Ti1 167.89(13) . . ?
C19 O5 Ti2 97.97(10) . . ?
C25 O6 Ti2 98.13(10) . . ?
C31 O7 Ti2 141.47(12) . . ?
C34 O8 Ti2 141.89(12) . . ?
O4 Ti1 O3 102.49(6) . . ?
O4 Ti1 O2 100.04(6) . . ?
O3 Ti1 O2 101.95(6) . . ?
O4 Ti1 O1 104.75(6) . . ?
O3 Ti1 O1 95.52(6) . . ?
O2 Ti1 O1 145.66(5) . . ?
O4 Ti1 N1 94.35(6) . . ?
O3 Ti1 N1 155.53(6) . . ?
O2 Ti1 N1 92.30(5) . . ?
O1 Ti1 N1 62.72(5) . . ?
O4 Ti1 N2 160.33(6) . . ?
O3 Ti1 N2 90.68(6) . . ?
O2 Ti1 N2 62.52(5) . . ?
O1 Ti1 N2 88.20(5) . . ?
N1 Ti1 N2 78.28(5) . . ?
O4 Ti1 C1 102.99(6) . . ?
O3 Ti1 C1 125.17(6) . . ?
O2 Ti1 C1 120.01(6) . . ?
O1 Ti1 C1 30.92(5) . . ?
N1 Ti1 C1 31.89(5) . . ?
N2 Ti1 C1 80.43(5) . . ?
O4 Ti1 C7 130.29(6) . . ?
O3 Ti1 C7 97.46(6) . . ?
O2 Ti1 C7 30.78(5) . . ?
O1 Ti1 C7 118.12(6) . . ?
N1 Ti1 C7 84.62(5) . . ?
N2 Ti1 C7 31.73(5) . . ?
C1 Ti1 C7 101.56(6) . . ?
O8 Ti2 O7 100.40(6) . . ?
O8 Ti2 O5 107.01(6) . . ?
O7 Ti2 O5 94.25(6) . . ?
O8 Ti2 O6 93.66(6) . . ?
O7 Ti2 O6 107.26(6) . . ?
O5 Ti2 O6 146.99(5) . . ?
O8 Ti2 N3 91.49(6) . . ?
O7 Ti2 N3 156.63(6) . . ?
O5 Ti2 N3 62.87(5) . . ?
O6 Ti2 N3 91.82(5) . . ?
O8 Ti2 N4 155.97(6) . . ?
O7 Ti2 N4 91.78(6) . . ?
O5 Ti2 N4 92.50(5) . . ?
O6 Ti2 N4 62.79(5) . . ?
N3 Ti2 N4 84.95(5) . . ?
O8 Ti2 C19 99.85(6) . . ?
O7 Ti2 C19 125.15(6) . . ?
O5 Ti2 C19 30.95(5) . . ?
O6 Ti2 C19 121.58(6) . . ?
N3 Ti2 C19 31.96(5) . . ?
N4 Ti2 C19 89.64(5) . . ?
O8 Ti2 C25 124.38(6) . . ?
O7 Ti2 C25 101.27(6) . . ?
O5 Ti2 C25 121.56(5) . . ?
O6 Ti2 C25 30.86(5) . . ?
N3 Ti2 C25 88.10(5) . . ?
N4 Ti2 C25 31.92(5) . . ?
C19 Ti2 C25 107.87(6) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.053

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ls371ortho-copy
_database_code_depnum_ccdc_archive 'CCDC 1050183'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;
_audit_creation_date             2015-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2012-9
_chemical_name_common            
'Bis-(6-methyl pyridonate) Titanium di(ethoxide)'
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '4(C16 H21 N2 O4 Ti)'
_chemical_formula_sum            'C64 H84 N8 O16 Ti4'
_chemical_formula_weight         1412.99
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   56.949(5)
_cell_length_b                   10.872(5)
_cell_length_c                   11.211(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     6941(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.683
_cell_measurement_theta_min      2.634
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0829 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8296.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       78
_diffrn_reflns_limit_h_min       -79
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34715
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.802
_diffrn_reflns_theta_min         1.430
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4596
_reflns_number_total             4952
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. These statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4952
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.037

_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0474P)²+11.8508P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C03(H03), C04(H04), C01(H01), C09(H09), C15(H15), C08(H08), C10(H10)
2.c Idealised Me refined as rotating group:
 C06(H06A,H06B,H06C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti01 Ti 0.43818(2) 1.29699(5) 1.74994(4) 0.02711(13) Uani 1 1 d . . . . .
O02 O 0.46456(4) 1.17490(18) 1.76124(19) 0.0296(4) Uani 1 1 d . . . . .
N01 N 0.41980(4) 1.1787(2) 1.6165(2) 0.0224(4) Uani 1 1 d . . . . .
O01 O 0.41490(4) 1.37902(19) 1.6413(3) 0.0413(6) Uani 1 1 d . . . . .
O03 O 0.45085(4) 1.4311(2) 1.8153(2) 0.0407(6) Uani 1 1 d . . . . .
O04 O 0.42038(4) 1.2380(2) 1.8686(2) 0.0406(6) Uani 1 1 d . . . . .
N02 N 0.46486(4) 1.29939(19) 1.60607(19) 0.0198(4) Uani 1 1 d . . . . .
C07 C 0.47638(5) 1.2110(2) 1.6661(2) 0.0237(5) Uani 1 1 d . . . . .
C05 C 0.41672(4) 1.0703(2) 1.5610(2) 0.0203(5) Uani 1 1 d . . . . .
C06 C 0.42965(5) 0.9613(2) 1.6102(3) 0.0275(5) Uani 1 1 d . . . . .
H06A H 0.4453 0.9852 1.6314 0.041 Uiso 1 1 calc GR . . . .
H06B H 0.4303 0.8976 1.5510 0.041 Uiso 1 1 calc GR . . . .
H06C H 0.4216 0.9313 1.6797 0.041 Uiso 1 1 calc GR . . . .
C03 C 0.39075(5) 1.1677(3) 1.4221(3) 0.0363(7) Uani 1 1 d . . . . .
H03 H 0.3807 1.1626 1.3568 0.044 Uiso 1 1 calc R . . . .
C16 C 0.39202(6) 1.1649(3) 2.0104(3) 0.0371(7) Uani 1 1 d . . . . .
H16A H 0.3788 1.2131 1.9852 0.056 Uiso 1 1 calc GR . . . .
H16B H 0.4008 1.2096 2.0694 0.056 Uiso 1 1 calc GR . . . .
H16C H 0.3866 1.0888 2.0440 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.47414(5) 1.3475(3) 1.5057(3) 0.0316(6) Uani 1 1 d . . . . .
C02 C 0.40909(5) 1.2821(3) 1.5771(3) 0.0314(6) Uani 1 1 d . . . . .
C04 C 0.40204(5) 1.0622(3) 1.4625(2) 0.0252(5) Uani 1 1 d . . . . .
H04 H 0.3998 0.9873 1.4241 0.030 Uiso 1 1 calc R . . . .
C01 C 0.39419(5) 1.2804(3) 1.4774(4) 0.0402(8) Uani 1 1 d . . . . .
H01 H 0.3870 1.3515 1.4497 0.048 Uiso 1 1 calc R . . . .
C09 C 0.50771(6) 1.2152(5) 1.5279(4) 0.0538(12) Uani 1 1 d . . . . .
H09 H 0.5222 1.1877 1.5008 0.065 Uiso 1 1 calc R . . . .
C15 C 0.40710(8) 1.1391(3) 1.9078(4) 0.0530(11) Uani 1 1 d . . . . .
H15 H 0.4077 1.0622 1.8716 0.064 Uiso 1 1 calc R . . . .
C08 C 0.49823(6) 1.1663(3) 1.6286(3) 0.0410(8) Uani 1 1 d . . . . .
H08 H 0.5060 1.1052 1.6712 0.049 Uiso 1 1 calc R . . . .
C10 C 0.49587(7) 1.3055(4) 1.4657(3) 0.0513(12) Uani 1 1 d . . . . .
H10 H 0.5024 1.3384 1.3968 0.062 Uiso 1 1 calc R . . . .
C12 C 0.46006(8) 1.4414(3) 1.4429(3) 0.0509(10) Uani 1 1 d . . . . .
H12A H 0.4453 1.4063 1.4191 0.076 Uiso 1 1 calc GR . . . .
H12B H 0.4684 1.4692 1.3736 0.076 Uiso 1 1 calc GR . . . .
H12C H 0.4573 1.5097 1.4953 0.076 Uiso 1 1 calc GR . . . .
C13 C 0.46437(7) 1.5401(4) 1.7999(4) 0.0537(10) Uani 1 1 d . . . . .
H13A H 0.4767 1.5245 1.7422 0.064 Uiso 1 1 calc R . . . .
H13B H 0.4718 1.5612 1.8751 0.064 Uiso 1 1 calc R . . . .
C14 C 0.45002(7) 1.6459(3) 1.7587(5) 0.0548(11) Uani 1 1 d . . . . .
H14A H 0.4428 1.6261 1.6837 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.4599 1.7168 1.7491 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.4380 1.6634 1.8165 0.082 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ti01 O02 2.008(2) . ?
Ti01 N01 2.233(2) . ?
Ti01 O01 2.010(3) . ?
Ti01 O03 1.784(2) . ?
Ti01 O04 1.792(2) . ?
Ti01 N02 2.216(2) . ?
Ti01 C07 2.548(3) . ?
Ti01 C02 2.555(3) . ?
O02 C07 1.321(4) . ?
N01 C05 1.345(3) . ?
N01 C02 1.354(4) . ?
O01 C02 1.318(4) . ?
O03 C13 1.424(4) . ?
O04 C15 1.386(4) . ?
N02 C07 1.344(3) . ?
N02 C11 1.349(4) . ?
C07 C08 1.400(4) . ?
C05 C06 1.500(4) . ?
C05 C04 1.387(4) . ?
C06 H06A 0.9600 . ?
C06 H06B 0.9600 . ?
C06 H06C 0.9600 . ?
C03 H03 0.9300 . ?
C03 C04 1.391(4) . ?
C03 C01 1.387(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C15 1.463(5) . ?
C11 C10 1.393(5) . ?
C11 C12 1.477(5) . ?
C02 C01 1.403(5) . ?
C04 H04 0.9300 . ?
C01 H01 0.9300 . ?
C09 H09 0.9300 . ?
C09 C08 1.360(6) . ?
C09 C10 1.380(6) . ?
C15 H15 0.9300 . ?
C08 H08 0.9300 . ?
C10 H10 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.485(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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
O02 Ti01 N01 90.70(9) . . ?
O02 Ti01 O01 145.59(10) . . ?
O02 Ti01 N02 62.67(8) . . ?
O02 Ti01 C07 30.93(8) . . ?
O02 Ti01 C02 119.41(9) . . ?
N01 Ti01 C07 86.66(8) . . ?
N01 Ti01 C02 31.95(9) . . ?
O01 Ti01 N01 62.62(9) . . ?
O01 Ti01 N02 90.33(10) . . ?
O01 Ti01 C07 120.16(10) . . ?
O01 Ti01 C02 30.71(9) . . ?
O03 Ti01 O02 102.22(11) . . ?
O03 Ti01 N01 159.27(11) . . ?
O03 Ti01 O01 98.81(12) . . ?
O03 Ti01 O04 102.51(11) . . ?
O03 Ti01 N02 90.69(9) . . ?
O03 Ti01 C07 96.09(10) . . ?
O03 Ti01 C02 128.72(12) . . ?
O04 Ti01 O02 98.02(12) . . ?
O04 Ti01 N01 91.48(10) . . ?
O04 Ti01 O01 103.65(12) . . ?
O04 Ti01 N02 158.86(11) . . ?
O04 Ti01 C07 128.75(12) . . ?
O04 Ti01 C02 100.00(11) . . ?
N02 Ti01 N01 80.83(8) . . ?
N02 Ti01 C07 31.81(8) . . ?
N02 Ti01 C02 83.88(9) . . ?
C07 Ti01 C02 104.51(9) . . ?
C07 O02 Ti01 97.68(15) . . ?
C05 N01 Ti01 151.20(19) . . ?
C05 N01 C02 121.2(2) . . ?
C02 N01 Ti01 87.23(18) . . ?
C02 O01 Ti01 98.16(18) . . ?
C13 O03 Ti01 148.1(2) . . ?
C15 O04 Ti01 145.3(2) . . ?
C07 N02 Ti01 87.82(16) . . ?
C07 N02 C11 120.2(3) . . ?
C11 N02 Ti01 151.7(2) . . ?
O02 C07 Ti01 51.38(13) . . ?
O02 C07 N02 111.6(2) . . ?
O02 C07 C08 126.3(3) . . ?
N02 C07 Ti01 60.37(14) . . ?
N02 C07 C08 122.1(3) . . ?
C08 C07 Ti01 175.4(2) . . ?
N01 C05 C06 117.3(2) . . ?
N01 C05 C04 120.2(2) . . ?
C04 C05 C06 122.6(2) . . ?
C05 C06 H06A 109.5 . . ?
C05 C06 H06B 109.5 . . ?
C05 C06 H06C 109.5 . . ?
H06A C06 H06B 109.5 . . ?
H06A C06 H06C 109.5 . . ?
H06B C06 H06C 109.5 . . ?
C04 C03 H03 119.4 . . ?
C01 C03 H03 119.4 . . ?
C01 C03 C04 121.2(3) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
N02 C11 C10 119.3(3) . . ?
N02 C11 C12 116.9(3) . . ?
C10 C11 C12 123.8(3) . . ?
N01 C02 Ti01 60.81(16) . . ?
N01 C02 C01 121.4(3) . . ?
O01 C02 Ti01 51.13(16) . . ?
O01 C02 N01 111.9(3) . . ?
O01 C02 C01 126.7(3) . . ?
C01 C02 Ti01 175.6(2) . . ?
C05 C04 C03 119.0(3) . . ?
C05 C04 H04 120.5 . . ?
C03 C04 H04 120.5 . . ?
C03 C01 C02 117.0(3) . . ?
C03 C01 H01 121.5 . . ?
C02 C01 H01 121.5 . . ?
C08 C09 H09 119.9 . . ?
C08 C09 C10 120.2(3) . . ?
C10 C09 H09 119.9 . . ?
O04 C15 C16 114.9(3) . . ?
O04 C15 H15 122.5 . . ?
C16 C15 H15 122.5 . . ?
C07 C08 H08 121.1 . . ?
C09 C08 C07 117.8(3) . . ?
C09 C08 H08 121.1 . . ?
C11 C10 H10 119.8 . . ?
C09 C10 C11 120.3(3) . . ?
C09 C10 H10 119.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O03 C13 H13A 109.1 . . ?
O03 C13 H13B 109.1 . . ?
O03 C13 C14 112.6(3) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
Ti01 O02 C07 N02 -4.7(2) . . . . ?
Ti01 O02 C07 C08 175.0(2) . . . . ?
Ti01 N01 C05 C06 9.2(5) . . . . ?
Ti01 N01 C05 C04 -170.9(3) . . . . ?
Ti01 N01 C02 O01 -3.0(2) . . . . ?
Ti01 N01 C02 C01 175.6(3) . . . . ?
Ti01 O01 C02 N01 3.4(3) . . . . ?
Ti01 O01 C02 C01 -175.2(3) . . . . ?
Ti01 O03 C13 C14 84.8(6) . . . . ?
Ti01 O04 C15 C16 -166.2(3) . . . . ?
Ti01 N02 C07 O02 4.3(2) . . . . ?
Ti01 N02 C07 C08 -175.5(2) . . . . ?
Ti01 N02 C11 C10 171.1(3) . . . . ?
Ti01 N02 C11 C12 -10.2(5) . . . . ?
O02 Ti01 O03 C13 87.1(5) . . . . ?
O02 Ti01 O04 C15 -64.9(5) . . . . ?
O02 C07 C08 C09 -179.9(3) . . . . ?
N01 Ti01 O03 C13 -40.3(7) . . . . ?
N01 Ti01 O04 C15 26.0(5) . . . . ?
N01 C05 C04 C03 0.4(4) . . . . ?
N01 C02 C01 C03 0.7(5) . . . . ?
O01 Ti01 O03 C13 -65.5(5) . . . . ?
O01 Ti01 O04 C15 88.2(5) . . . . ?
O01 C02 C01 C03 179.1(3) . . . . ?
O03 Ti01 O04 C15 -169.4(5) . . . . ?
O04 Ti01 O03 C13 -171.7(5) . . . . ?
N02 Ti01 O03 C13 24.9(5) . . . . ?
N02 Ti01 O04 C15 -42.0(7) . . . . ?
N02 C07 C08 C09 -0.1(4) . . . . ?
N02 C11 C10 C09 0.2(5) . . . . ?
C07 Ti01 O03 C13 56.3(5) . . . . ?
C07 Ti01 O04 C15 -60.9(5) . . . . ?
C07 N02 C11 C10 -0.6(4) . . . . ?
C07 N02 C11 C12 178.1(3) . . . . ?
C05 N01 C02 Ti01 -175.1(3) . . . . ?
C05 N01 C02 O01 -178.1(2) . . . . ?
C05 N01 C02 C01 0.6(4) . . . . ?
C06 C05 C04 C03 -179.8(3) . . . . ?
C11 N02 C07 Ti01 176.1(3) . . . . ?
C11 N02 C07 O02 -179.7(2) . . . . ?
C11 N02 C07 C08 0.6(4) . . . . ?
C02 Ti01 O03 C13 -57.8(5) . . . . ?
C02 Ti01 O04 C15 57.0(5) . . . . ?
C02 N01 C05 C06 179.0(3) . . . . ?
C02 N01 C05 C04 -1.1(4) . . . . ?
C04 C03 C01 C02 -1.4(5) . . . . ?
C01 C03 C04 C05 0.9(5) . . . . ?
C08 C09 C10 C11 0.2(5) . . . . ?
C10 C09 C08 C07 -0.2(5) . . . . ?
C12 C11 C10 C09 -178.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ls367_0m
_database_code_depnum_ccdc_archive 'CCDC 1050184'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;
_audit_creation_date             2014-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            
'Tris-(6-methyl pyridonate) Titanium isopropoxide'
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H25 N3 O4 Ti'
_chemical_formula_sum            'C21 H25 N3 O4 Ti'
_chemical_formula_weight         431.34
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.742(5)
_cell_length_b                   8.895(5)
_cell_length_c                   14.240(5)
_cell_angle_alpha                77.274(5)
_cell_angle_beta                 84.853(5)
_cell_angle_gamma                80.899(5)
_cell_volume                     1064.7(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.631
_cell_measurement_theta_min      4.743
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.7714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32693
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.36
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5418
_reflns_number_total             6294
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ?
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         6294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0479P)²+1.3124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1170
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H04(0.02) H14(0.021) H03(0.021) H02(0.018) H10(0.025) H16(0.025)
 H19(0.027) H15(0.025) H08(0.022) H12A(0.035) H12B(0.035) H12C(0.035)
 H06A(0.029) H06B(0.029) H06C(0.029) H09(0.025) H21A(0.053) H21B(0.053)
 H21C(0.053) H18A(0.043) H18B(0.043) H18C(0.043) H20A(0.064) H20B(0.064)
 H20C(0.064)
 Fixed X: H04(-0.0143) H14(0.1503) H03(0.1697) H02(0.3607) H10(0.5067) H16(-
 0.1745) H19(0.5923) H15(0.002) H08(0.1253) H12A(0.6712) H12B(0.6568)
 H12C(0.5652) H06A(-0.0928) H06B(-0.1332) H06C(-0.0002) H09(0.2927)
 H21A(0.6693) H21B(0.7858) H21C(0.7184) H18A(-0.3237) H18B(-0.2892) H18C(-
 0.1911) H20A(0.4217) H20B(0.5957) H20C(0.4932)
 Fixed Y: H04(0.2551) H14(0.5503) H03(0.3774) H02(0.4815) H10(-0.1977)
 H16(0.9164) H19(0.4705) H15(0.7079) H08(-0.0281) H12A(0.1225) H12B(-0.0202)
 H12C(0.144) H06A(0.2846) H06B(0.1922) H06C(0.1199) H09(-0.2381) H21A(0.5303)
 H21B(0.5198) H21C(0.3708) H18A(0.9645) H18B(1.0723) H18C(1.0683) H20A(0.708)
 H20B(0.7346) H20C(0.7424)
 Fixed Z: H04(1.1102) H14(0.5506) H03(1.1615) H02(1.0524) H10(0.8767)
 H16(0.4632) H19(0.5635) H15(0.4283) H08(0.7258) H12A(0.8362) H12B(0.9219)
 H12C(0.9285) H06A(0.8744) H06B(0.9785) H06C(0.9134) H09(0.8046) H21A(0.7384)
 H21B(0.649) H21C(0.7066) H18A(0.6759) H18B(0.5757) H18C(0.6634) H20A(0.5476)
 H20B(0.5411) H20C(0.6365)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ti01 Ti 0.28572(3) 0.40934(3) 0.75984(2) 0.01289(8) Uani 1 1 d . . .
O04 O 0.43111(15) 0.45410(14) 0.66949(9) 0.0182(2) Uani 1 1 d . . .
O03 O 0.13514(15) 0.57977(14) 0.72836(9) 0.0180(2) Uani 1 1 d . . .
O02 O 0.16449(14) 0.26941(14) 0.71375(9) 0.0165(2) Uani 1 1 d . . .
O01 O 0.38557(14) 0.46321(13) 0.86536(8) 0.0144(2) Uani 1 1 d . . .
N01 N 0.17584(15) 0.34878(15) 0.90810(9) 0.0127(2) Uani 1 1 d . . .
N03 N -0.04456(17) 0.78742(16) 0.67560(10) 0.0153(3) Uani 1 1 d . . .
N02 N 0.37069(16) 0.15824(16) 0.79527(10) 0.0139(2) Uani 1 1 d . . .
C01 C 0.28469(18) 0.41611(17) 0.93776(11) 0.0123(3) Uani 1 1 d . . .
C04 C 0.06102(19) 0.2975(2) 1.06646(12) 0.0167(3) Uani 1 1 d . . .
H04 H -0.0143 0.2551 1.1102 0.020 Uiso 1 1 calc R . .
C14 C 0.0786(2) 0.6339(2) 0.56263(12) 0.0173(3) Uani 1 1 d . . .
H14 H 0.1503 0.5503 0.5506 0.021 Uiso 1 1 calc R . .
C11 C 0.46728(19) 0.03731(19) 0.84139(12) 0.0163(3) Uani 1 1 d . . .
C03 C 0.1723(2) 0.3703(2) 1.09719(12) 0.0173(3) Uani 1 1 d . . .
H03 H 0.1697 0.3774 1.1615 0.021 Uiso 1 1 calc R . .
C02 C 0.28661(19) 0.43202(19) 1.03297(11) 0.0153(3) Uani 1 1 d . . .
H02 H 0.3607 0.4815 1.0524 0.018 Uiso 1 1 calc R . .
C17 C -0.1299(2) 0.8777(2) 0.60427(12) 0.0181(3) Uani 1 1 d . . .
C07 C 0.24623(19) 0.13611(18) 0.75301(11) 0.0144(3) Uani 1 1 d . . .
C10 C 0.4400(2) -0.1132(2) 0.84534(13) 0.0212(3) Uani 1 1 d . . .
H10 H 0.5067 -0.1977 0.8767 0.025 Uiso 1 1 calc R . .
C13 C 0.05643(19) 0.66858(18) 0.65458(11) 0.0140(3) Uani 1 1 d . . .
C05 C 0.06425(18) 0.28914(18) 0.97020(11) 0.0141(3) Uani 1 1 d . . .
C16 C -0.1148(2) 0.8517(2) 0.51104(12) 0.0210(3) Uani 1 1 d . . .
H16 H -0.1745 0.9164 0.4632 0.025 Uiso 1 1 calc R . .
C19 C 0.5619(2) 0.5187(2) 0.61924(13) 0.0221(3) Uani 1 1 d . . .
H19 H 0.5923 0.4705 0.5635 0.027 Uiso 1 1 calc R . .
C15 C -0.0093(2) 0.7277(2) 0.49023(12) 0.0206(3) Uani 1 1 d . . .
H15 H 0.0020 0.7079 0.4283 0.025 Uiso 1 1 calc R . .
C08 C 0.2114(2) -0.0134(2) 0.75483(12) 0.0183(3) Uani 1 1 d . . .
H08 H 0.1253 -0.0281 0.7258 0.022 Uiso 1 1 calc R . .
C12 C 0.6023(2) 0.0742(2) 0.88603(14) 0.0232(4) Uani 1 1 d . . .
H12A H 0.6712 0.1225 0.8362 0.035 Uiso 1 1 calc R . .
H12B H 0.6568 -0.0202 0.9219 0.035 Uiso 1 1 calc R . .
H12C H 0.5652 0.1440 0.9285 0.035 Uiso 1 1 calc R . .
C06 C -0.0508(2) 0.2148(2) 0.93057(13) 0.0191(3) Uani 1 1 d . . .
H06A H -0.0928 0.2846 0.8744 0.029 Uiso 1 1 calc R . .
H06B H -0.1332 0.1922 0.9785 0.029 Uiso 1 1 calc R . .
H06C H -0.0002 0.1199 0.9134 0.029 Uiso 1 1 calc R . .
C09 C 0.3112(2) -0.1370(2) 0.80181(13) 0.0207(3) Uani 1 1 d . . .
H09 H 0.2927 -0.2381 0.8046 0.025 Uiso 1 1 calc R . .
C21 C 0.6960(3) 0.4815(3) 0.68420(17) 0.0354(5) Uani 1 1 d . . .
H21A H 0.6693 0.5303 0.7384 0.053 Uiso 1 1 calc R . .
H21B H 0.7858 0.5198 0.6490 0.053 Uiso 1 1 calc R . .
H21C H 0.7184 0.3708 0.7066 0.053 Uiso 1 1 calc R . .
C18 C -0.2437(2) 1.0074(2) 0.63234(15) 0.0285(4) Uani 1 1 d . . .
H18A H -0.3237 0.9645 0.6759 0.043 Uiso 1 1 calc R . .
H18B H -0.2892 1.0723 0.5757 0.043 Uiso 1 1 calc R . .
H18C H -0.1911 1.0683 0.6634 0.043 Uiso 1 1 calc R . .
C20 C 0.5137(3) 0.6918(3) 0.5828(2) 0.0430(6) Uani 1 1 d . . .
H20A H 0.4217 0.7080 0.5476 0.064 Uiso 1 1 calc R . .
H20B H 0.5957 0.7346 0.5411 0.064 Uiso 1 1 calc R . .
H20C H 0.4932 0.7424 0.6365 0.064 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ti01 O04 1.7522(14) . ?
Ti01 O03 1.8458(15) . ?
Ti01 O02 2.0012(14) . ?
Ti01 O01 1.9835(13) . ?
Ti01 N01 2.2292(15) . ?
Ti01 N02 2.2002(18) . ?
Ti01 C01 2.5467(18) . ?
Ti01 C07 2.532(2) . ?
O04 C19 1.425(2) . ?
O03 C13 1.339(2) . ?
O02 C07 1.319(2) . ?
O01 C01 1.3341(19) . ?
N01 C01 1.344(2) . ?
N01 C05 1.348(2) . ?
N03 C17 1.349(2) . ?
N03 C13 1.335(2) . ?
N02 C11 1.342(2) . ?
N02 C07 1.350(2) . ?
C01 C02 1.396(2) . ?
C04 C03 1.400(2) . ?
C04 C05 1.387(2) . ?
C14 C13 1.400(2) . ?
C14 C15 1.382(2) . ?
C11 C10 1.385(2) . ?
C11 C12 1.502(2) . ?
C03 C02 1.387(2) . ?
C17 C16 1.389(3) . ?
C17 C18 1.500(3) . ?
C07 C08 1.405(2) . ?
C10 C09 1.398(3) . ?
C05 C06 1.498(2) . ?
C16 C15 1.388(3) . ?
C19 C21 1.509(3) . ?
C19 C20 1.516(3) . ?
C08 C09 1.377(3) . ?

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
O04 Ti01 O03 101.39(7) . . ?
O04 Ti01 O02 106.10(6) . . ?
O04 Ti01 O01 96.86(6) . . ?
O04 Ti01 N01 158.37(6) . . ?
O04 Ti01 N02 95.17(6) . . ?
O04 Ti01 C01 127.89(6) . . ?
O04 Ti01 C07 104.13(6) . . ?
O03 Ti01 O02 92.62(7) . . ?
O03 Ti01 O01 101.73(6) . . ?
O03 Ti01 N01 90.96(6) . . ?
O03 Ti01 N02 153.91(6) . . ?
O03 Ti01 C01 96.18(5) . . ?
O03 Ti01 C07 122.78(6) . . ?
O02 Ti01 N01 90.81(5) . . ?
O02 Ti01 N02 63.24(6) . . ?
O02 Ti01 C01 121.73(5) . . ?
O02 Ti01 C07 31.13(5) . . ?
O01 Ti01 O02 149.93(5) . . ?
O01 Ti01 N01 62.98(5) . . ?
O01 Ti01 N02 96.08(5) . . ?
O01 Ti01 C01 31.21(5) . . ?
O01 Ti01 C07 124.48(5) . . ?
N01 Ti01 C01 31.81(5) . . ?
N01 Ti01 C07 83.30(5) . . ?
N02 Ti01 N01 80.26(5) . . ?
N02 Ti01 C01 89.22(5) . . ?
N02 Ti01 C07 32.19(5) . . ?
C07 Ti01 C01 106.45(5) . . ?
C19 O04 Ti01 160.36(11) . . ?
C13 O03 Ti01 142.75(11) . . ?
C07 O02 Ti01 97.24(10) . . ?
C01 O01 Ti01 98.38(9) . . ?
C01 N01 Ti01 87.23(10) . . ?
C01 N01 C05 121.22(14) . . ?
C05 N01 Ti01 151.50(11) . . ?
C13 N03 C17 117.92(15) . . ?
C11 N02 Ti01 150.70(11) . . ?
C11 N02 C07 121.21(14) . . ?
C07 N02 Ti01 87.56(10) . . ?
O01 C01 Ti01 50.40(7) . . ?
O01 C01 N01 111.25(13) . . ?
O01 C01 C02 126.37(14) . . ?
N01 C01 Ti01 60.96(8) . . ?
N01 C01 C02 122.38(14) . . ?
C02 C01 Ti01 175.43(12) . . ?
C05 C04 C03 119.32(15) . . ?
C15 C14 C13 118.03(16) . . ?
N02 C11 C10 119.67(16) . . ?
N02 C11 C12 117.10(15) . . ?
C10 C11 C12 123.22(16) . . ?
C02 C03 C04 120.87(15) . . ?
C03 C02 C01 116.58(14) . . ?
N03 C17 C16 122.33(17) . . ?
N03 C17 C18 115.68(16) . . ?
C16 C17 C18 121.99(17) . . ?
O02 C07 Ti01 51.64(8) . . ?
O02 C07 N02 111.72(14) . . ?
O02 C07 C08 126.26(15) . . ?
N02 C07 Ti01 60.25(8) . . ?
N02 C07 C08 122.01(15) . . ?
C08 C07 Ti01 174.54(13) . . ?
C11 C10 C09 119.44(16) . . ?
O03 C13 C14 120.89(15) . . ?
N03 C13 O03 115.68(14) . . ?
N03 C13 C14 123.41(15) . . ?
N01 C05 C04 119.60(14) . . ?
N01 C05 C06 117.30(14) . . ?
C04 C05 C06 123.10(15) . . ?
C15 C16 C17 119.12(16) . . ?
O04 C19 C21 109.69(16) . . ?
O04 C19 C20 108.34(17) . . ?
C21 C19 C20 113.57(19) . . ?
C14 C15 C16 119.19(16) . . ?
C09 C08 C07 116.55(16) . . ?
C08 C09 C10 121.12(16) . . ?



_olex2_submission_special_instructions 'No special instructions were received'



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ls369_0m
_database_code_depnum_ccdc_archive 'CCDC 1050185'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;
_audit_creation_date             2014-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            
'Bis-(6-methyl pyridonate) Titanium di(dimethylamido)'
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H24 N4 O2 Ti'
_chemical_formula_sum            'C16 H24 N4 O2 Ti'
_chemical_formula_weight         352.29
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.9799(6)
_cell_length_b                   9.3730(6)
_cell_length_c                   12.3255(8)
_cell_angle_alpha                82.246(4)
_cell_angle_beta                 74.710(4)
_cell_angle_gamma                62.042(4)
_cell_volume                     883.83(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4630
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.638
_cell_measurement_theta_min      4.921
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18546
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.71
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3498
_reflns_number_total             5115
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ?
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0418P)²+0.4665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H10(0.03) H04(0.03) H08(0.029) H09(0.034) H02(0.026) H15A(0.036)
 H15B(0.036) H15C(0.036) H03(0.03) H16A(0.036) H16B(0.036) H16C(0.036)
 H13A(0.042) H13B(0.042) H13C(0.042) H06A(0.04) H06B(0.04) H06C(0.04)
 H12A(0.041) H12B(0.041) H12C(0.041) H14A(0.04) H14B(0.04) H14C(0.04)
 Fixed X: H10(-0.094) H04(0.4288) H08(-0.3165) H09(-0.3374) H02(0.6929)
 H15A(0.3625) H15B(0.222) H15C(0.1663) H03(0.6716) H16A(0.214) H16B(0.3159)
 H16C(0.4134) H13A(0.2626) H13B(0.4194) H13C(0.3747) H06A(0.1479) H06B(0.1493)
 H06C(0.0511) H12A(0.2889) H12B(0.2089) H12C(0.3107) H14A(0.1114) H14B(-0.0008)
 H14C(-0.003)
 Fixed Y: H10(0.0276) H04(-0.1872) H08(0.4128) H09(0.2179) H02(-0.1246)
 H15A(0.4525) H15B(0.3933) H15C(0.578) H03(-0.2858) H16A(0.7268) H16B(0.6392)
 H16C(0.6118) H13A(0.4259) H13B(0.3207) H13C(0.5013) H06A(0.1943) H06B(0.025)
 H06C(0.1465) H12A(0.0582) H12B(-0.0603) H12C(-0.0742) H14A(0.7145)
 H14B(0.6709) H14C(0.6359)
 Fixed Z: H10(0.6464) H04(0.9881) H08(0.8464) H09(0.7625) H02(0.6828)
 H15A(0.9451) H15B(0.9571) H15C(0.9632) H03(0.8393) H16A(0.799) H16B(0.6836)
 H16C(0.7788) H13A(0.4277) H13B(0.4836) H13C(0.4503) H06A(1.0477) H06B(1.0688)
 H06C(0.9815) H12A(0.532) H12B(0.5376) H12C(0.6273) H14A(0.5531) H14B(0.6599)
 H14C(0.5397)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ti01 Ti 0.22341(6) 0.36381(5) 0.72737(4) 0.01435(13) Uani 1 1 d . . .
O01 O 0.4582(2) 0.18002(19) 0.66134(15) 0.0189(4) Uani 1 1 d . . .
O02 O -0.0273(2) 0.44572(19) 0.80891(15) 0.0185(4) Uani 1 1 d . . .
N02 N 0.0785(3) 0.2326(2) 0.70118(18) 0.0168(5) Uani 1 1 d . . .
N03 N 0.2129(3) 0.4774(2) 0.58905(18) 0.0170(5) Uani 1 1 d . . .
N01 N 0.3291(3) 0.1338(2) 0.83293(19) 0.0177(5) Uani 1 1 d . . .
N04 N 0.2711(3) 0.4931(2) 0.80712(18) 0.0173(5) Uani 1 1 d . . .
C01 C 0.4666(3) 0.0747(3) 0.7438(2) 0.0171(5) Uani 1 1 d . . .
C05 C 0.3122(3) 0.0367(3) 0.9219(2) 0.0200(6) Uani 1 1 d . . .
C07 C -0.0617(3) 0.3421(3) 0.7707(2) 0.0175(5) Uani 1 1 d . . .
C11 C 0.0691(4) 0.1154(3) 0.6553(2) 0.0208(6) Uani 1 1 d . . .
C10 C -0.0866(4) 0.1080(3) 0.6780(2) 0.0254(6) Uani 1 1 d . . .
H10 H -0.0940 0.0276 0.6464 0.030 Uiso 1 1 calc R . .
C04 C 0.4397(4) -0.1214(3) 0.9261(2) 0.0250(6) Uani 1 1 d . . .
H04 H 0.4288 -0.1872 0.9881 0.030 Uiso 1 1 calc R . .
C08 C -0.2211(3) 0.3385(3) 0.7973(2) 0.0242(6) Uani 1 1 d . . .
H08 H -0.3165 0.4128 0.8464 0.029 Uiso 1 1 calc R . .
C09 C -0.2322(4) 0.2214(3) 0.7485(2) 0.0284(7) Uani 1 1 d . . .
H09 H -0.3374 0.2179 0.7625 0.034 Uiso 1 1 calc R . .
C02 C 0.5987(3) -0.0852(3) 0.7438(2) 0.0220(6) Uani 1 1 d . . .
H02 H 0.6929 -0.1246 0.6828 0.026 Uiso 1 1 calc R . .
C15 C 0.2540(4) 0.4779(3) 0.9285(2) 0.0240(6) Uani 1 1 d . . .
H15A H 0.3625 0.4525 0.9451 0.036 Uiso 1 1 calc R . .
H15B H 0.2220 0.3933 0.9571 0.036 Uiso 1 1 calc R . .
H15C H 0.1663 0.5780 0.9632 0.036 Uiso 1 1 calc R . .
C03 C 0.5845(3) -0.1808(3) 0.8362(2) 0.0249(6) Uani 1 1 d . . .
H03 H 0.6716 -0.2858 0.8393 0.030 Uiso 1 1 calc R . .
C16 C 0.3066(3) 0.6294(3) 0.7634(2) 0.0238(6) Uani 1 1 d . . .
H16A H 0.2140 0.7268 0.7990 0.036 Uiso 1 1 calc R . .
H16B H 0.3159 0.6392 0.6836 0.036 Uiso 1 1 calc R . .
H16C H 0.4134 0.6118 0.7788 0.036 Uiso 1 1 calc R . .
C13 C 0.3271(4) 0.4270(3) 0.4782(2) 0.0283(7) Uani 1 1 d . . .
H13A H 0.2626 0.4259 0.4277 0.042 Uiso 1 1 calc R . .
H13B H 0.4194 0.3207 0.4836 0.042 Uiso 1 1 calc R . .
H13C H 0.3747 0.5013 0.4503 0.042 Uiso 1 1 calc R . .
C06 C 0.1506(4) 0.1070(3) 1.0132(2) 0.0268(6) Uani 1 1 d . . .
H06A H 0.1479 0.1943 1.0477 0.040 Uiso 1 1 calc R . .
H06B H 0.1493 0.0250 1.0688 0.040 Uiso 1 1 calc R . .
H06C H 0.0511 0.1465 0.9815 0.040 Uiso 1 1 calc R . .
C12 C 0.2343(4) -0.0007(3) 0.5814(2) 0.0271(6) Uani 1 1 d . . .
H12A H 0.2889 0.0582 0.5320 0.041 Uiso 1 1 calc R . .
H12B H 0.2089 -0.0603 0.5376 0.041 Uiso 1 1 calc R . .
H12C H 0.3107 -0.0742 0.6273 0.041 Uiso 1 1 calc R . .
C14 C 0.0676(4) 0.6386(3) 0.5851(2) 0.0266(6) Uani 1 1 d . . .
H14A H 0.1114 0.7145 0.5531 0.040 Uiso 1 1 calc R . .
H14B H -0.0008 0.6709 0.6599 0.040 Uiso 1 1 calc R . .
H14C H -0.0030 0.6359 0.5397 0.040 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ti01 O01 2.0352(17) . ?
Ti01 O02 2.0155(17) . ?
Ti01 N02 2.267(2) . ?
Ti01 N03 1.884(2) . ?
Ti01 N01 2.284(2) . ?
Ti01 N04 1.910(2) . ?
Ti01 C01 2.586(2) . ?
Ti01 C07 2.573(3) . ?
O01 C01 1.308(3) . ?
O02 C07 1.319(3) . ?
N02 C07 1.352(3) . ?
N02 C11 1.347(3) . ?
N03 C13 1.457(3) . ?
N03 C14 1.467(3) . ?
N01 C01 1.359(3) . ?
N01 C05 1.352(3) . ?
N04 C15 1.457(3) . ?
N04 C16 1.460(3) . ?
C01 C02 1.409(3) . ?
C05 C04 1.389(3) . ?
C05 C06 1.499(4) . ?
C07 C08 1.398(4) . ?
C11 C10 1.385(4) . ?
C11 C12 1.502(4) . ?
C10 C09 1.393(4) . ?
C04 C03 1.398(4) . ?
C08 C09 1.374(4) . ?
C02 C03 1.368(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
O01 Ti01 N02 92.69(7) . . ?
O01 Ti01 N01 61.58(7) . . ?
O01 Ti01 C01 29.97(7) . . ?
O01 Ti01 C07 123.24(7) . . ?
O02 Ti01 O01 150.93(7) . . ?
O02 Ti01 N02 62.10(7) . . ?
O02 Ti01 N01 96.81(7) . . ?
O02 Ti01 C01 125.61(8) . . ?
O02 Ti01 C07 30.45(7) . . ?
N02 Ti01 N01 77.57(7) . . ?
N02 Ti01 C01 83.65(7) . . ?
N02 Ti01 C07 31.66(7) . . ?
N03 Ti01 O01 92.47(8) . . ?
N03 Ti01 O02 103.50(8) . . ?
N03 Ti01 N02 95.39(8) . . ?
N03 Ti01 N01 152.30(8) . . ?
N03 Ti01 N04 99.94(9) . . ?
N03 Ti01 C01 121.69(9) . . ?
N03 Ti01 C07 100.63(9) . . ?
N01 Ti01 C01 31.64(7) . . ?
N01 Ti01 C07 87.41(8) . . ?
N04 Ti01 O01 105.52(8) . . ?
N04 Ti01 O02 95.59(8) . . ?
N04 Ti01 N02 155.52(8) . . ?
N04 Ti01 N01 96.59(8) . . ?
N04 Ti01 C01 103.95(8) . . ?
N04 Ti01 C07 125.53(8) . . ?
C07 Ti01 C01 106.74(8) . . ?
C01 O01 Ti01 99.03(14) . . ?
C07 O02 Ti01 98.82(14) . . ?
C07 N02 Ti01 86.73(14) . . ?
C11 N02 Ti01 152.39(18) . . ?
C11 N02 C07 120.9(2) . . ?
C13 N03 Ti01 129.54(17) . . ?
C13 N03 C14 111.6(2) . . ?
C14 N03 Ti01 118.76(17) . . ?
C01 N01 Ti01 86.55(15) . . ?
C05 N01 Ti01 152.46(17) . . ?
C05 N01 C01 120.1(2) . . ?
C15 N04 Ti01 121.94(17) . . ?
C15 N04 C16 110.2(2) . . ?
C16 N04 Ti01 127.48(18) . . ?
O01 C01 Ti01 51.00(11) . . ?
O01 C01 N01 112.7(2) . . ?
O01 C01 C02 125.9(2) . . ?
N01 C01 Ti01 61.81(12) . . ?
N01 C01 C02 121.4(2) . . ?
C02 C01 Ti01 175.3(2) . . ?
N01 C05 C04 120.5(2) . . ?
N01 C05 C06 117.1(2) . . ?
C04 C05 C06 122.5(2) . . ?
O02 C07 Ti01 50.73(11) . . ?
O02 C07 N02 112.3(2) . . ?
O02 C07 C08 126.1(2) . . ?
N02 C07 Ti01 61.61(13) . . ?
N02 C07 C08 121.5(2) . . ?
C08 C07 Ti01 176.82(19) . . ?
N02 C11 C10 119.7(2) . . ?
N02 C11 C12 115.8(2) . . ?
C10 C11 C12 124.4(2) . . ?
C11 C10 C09 119.8(2) . . ?
C05 C04 C03 119.5(3) . . ?
C09 C08 C07 117.7(3) . . ?
C08 C09 C10 120.3(3) . . ?
C03 C02 C01 118.2(2) . . ?
C02 C03 C04 120.3(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
