#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/00/4060038.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_4060038
loop_
_publ_author_name
'Catherine L. Boyd'
'Thierry Toupance'
'Ben R. Tyrrell'
'Benjamin D. Ward'
'Claire R. Wilson'
'Andrew R. Cowley'
'Philip Mountford'
_publ_section_title
;
 Synthesis, Structures, and Reactions of Titanium, Scandium, and
 Yttrium Complexes of Diamino-bis(phenolate) Ligands: Monomeric,
 Dimeric, Neutral, Cationic, and Multiply Bonded Derivatives
;
_journal_name_full               Organometallics
_journal_page_first              309
_journal_page_last               330
_journal_paper_doi               10.1021/om0493661
_journal_volume                  24
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C72 H100 N4 O6 Ti2 , 3(C H2 Cl2)'
_chemical_formula_sum            'C75 H106 Cl6 N4 O6 Ti2'
_chemical_formula_weight         1468.21
_chemical_name_systematic
;                                                                               
[Ti2{(2-NC5H4)CH2N{CH2(2-O-4,6-C6H2(t-Bu)2)}2}2(mu-O)2] . 3(CH2Cl2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                95.4649(5)
_cell_angle_beta                 96.8717(6)
_cell_angle_gamma                113.9600(6)
_cell_formula_units_Z            2
_cell_length_a                   13.4550(2)
_cell_length_b                   15.6131(2)
_cell_length_c                   20.7997(3)
_cell_measurement_reflns_used    16787
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      5.0
_cell_volume                     3914.1(1)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SIR97 (Altomare et al, 1999) 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33022
_diffrn_reflns_theta_full        26.499
_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_min         5.121
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            'pale yellow '
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1556.000
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.77
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8473
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         9022
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.0029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 0.331 -0.475 -0.916E-01 -0.311 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0880
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0520
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                9022
_reflns_number_total             17863
_reflns_threshold_expression     I>3.00u(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C75 H106 Cl6 N4 O6 Ti2 '
_cod_database_code               4060038
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Ti1 Ti 0.44863(5) 0.43329(4) 0.94257(3) 0.0182 1.0000 Uani
O1 O 0.40190(19) 0.30493(16) 0.90043(11) 0.0218 1.0000 Uani
O2 O 0.30764(18) 0.43288(16) 0.92101(11) 0.0213 1.0000 Uani
O3 O 0.46934(18) 0.42926(16) 1.02799(11) 0.0200 1.0000 Uani
N1 N 0.4758(2) 0.47330(19) 0.84050(13) 0.0191 1.0000 Uani
N2 N 0.6143(2) 0.44127(19) 0.92984(13) 0.0198 1.0000 Uani
C1 C 0.4375(3) 0.2638(2) 0.85403(16) 0.0215 1.0000 Uani
C2 C 0.4437(3) 0.1758(2) 0.85849(16) 0.0228 1.0000 Uani
C3 C 0.4888(3) 0.1427(3) 0.81021(17) 0.0253 1.0000 Uani
C4 C 0.5254(3) 0.1892(3) 0.75799(17) 0.0252 1.0000 Uani
C5 C 0.5118(3) 0.2723(2) 0.75324(16) 0.0228 1.0000 Uani
C6 C 0.4675(3) 0.3088(2) 0.79990(16) 0.0199 1.0000 Uani
C7 C 0.3980(3) 0.1168(3) 0.91266(18) 0.0276 1.0000 Uani
C8 C 0.4598(4) 0.1711(3) 0.9809(2) 0.0462 1.0000 Uani
C9 C 0.2745(3) 0.0939(3) 0.9086(2) 0.0410 1.0000 Uani
C10 C 0.4068(5) 0.0221(3) 0.9051(2) 0.0494 1.0000 Uani
C11 C 0.5741(3) 0.1494(3) 0.7058(2) 0.0349 1.0000 Uani
C12 C 0.4936(4) 0.1187(4) 0.6398(2) 0.0550 1.0000 Uani
C13 C 0.5905(7) 0.0633(5) 0.7221(3) 0.0847 1.0000 Uani
C14 C 0.6835(5) 0.2250(5) 0.6977(3) 0.0690 1.0000 Uani
C15 C 0.4367(3) 0.3896(2) 0.78711(17) 0.0240 1.0000 Uani
C16 C 0.2429(3) 0.4277(2) 0.86496(16) 0.0215 1.0000 Uani
C17 C 0.1265(3) 0.3731(2) 0.85432(17) 0.0213 1.0000 Uani
C18 C 0.0654(3) 0.3764(2) 0.79628(16) 0.0214 1.0000 Uani
C19 C 0.1117(3) 0.4280(2) 0.74746(16) 0.0208 1.0000 Uani
C20 C 0.2260(3) 0.4776(2) 0.75800(17) 0.0220 1.0000 Uani
C21 C 0.2913(3) 0.4780(2) 0.81558(17) 0.0217 1.0000 Uani
C22 C 0.0709(3) 0.3130(2) 0.90539(17) 0.0236 1.0000 Uani
C23 C 0.0885(3) 0.3775(3) 0.96984(19) 0.0342 1.0000 Uani
C24 C -0.0540(3) 0.2552(3) 0.8822(2) 0.0322 1.0000 Uani
C25 C 0.1200(3) 0.2409(3) 0.91699(18) 0.0266 1.0000 Uani
C26 C 0.0363(3) 0.4260(2) 0.68494(17) 0.0252 1.0000 Uani
C27 C -0.0226(3) 0.3233(3) 0.6479(2) 0.0339 1.0000 Uani
C28 C -0.0512(3) 0.4589(3) 0.7036(2) 0.0328 1.0000 Uani
C29 C 0.1010(3) 0.4890(3) 0.63919(19) 0.0315 1.0000 Uani
C30 C 0.4156(3) 0.5332(2) 0.82516(17) 0.0213 1.0000 Uani
C31 C 0.5958(3) 0.5313(2) 0.84608(17) 0.0213 1.0000 Uani
C32 C 0.6574(3) 0.4825(2) 0.87976(16) 0.0229 1.0000 Uani
C33 C 0.7519(3) 0.4790(3) 0.86125(18) 0.0271 1.0000 Uani
C34 C 0.8008(3) 0.4295(3) 0.8946(2) 0.0324 1.0000 Uani
C35 C 0.7564(3) 0.3867(3) 0.94611(19) 0.0302 1.0000 Uani
C36 C 0.6642(3) 0.3953(2) 0.96239(17) 0.0255 1.0000 Uani
H31 H 0.4952 0.0815 0.81322 0.0305 1.0000 Uiso
H51 H 0.5348 0.3064 0.71548 0.0270 1.0000 Uiso
H81 H 0.4286 0.1316 1.0148 0.0525 1.0000 Uiso
H82 H 0.5399 0.1852 0.9840 0.0525 1.0000 Uiso
H83 H 0.4517 0.2320 0.9884 0.0525 1.0000 Uiso
H91 H 0.2451 0.0558 0.9437 0.0517 1.0000 Uiso
H92 H 0.2657 0.1545 0.9152 0.0517 1.0000 Uiso
H93 H 0.2327 0.0567 0.8647 0.0517 1.0000 Uiso
H101 H 0.3763 -0.0133 0.9409 0.0670 1.0000 Uiso
H102 H 0.4861 0.0338 0.9075 0.0670 1.0000 Uiso
H103 H 0.3638 -0.0162 0.8616 0.0670 1.0000 Uiso
H121 H 0.5246 0.0929 0.6055 0.0725 1.0000 Uiso
H122 H 0.4212 0.0684 0.6451 0.0725 1.0000 Uiso
H123 H 0.4826 0.1744 0.6263 0.0725 1.0000 Uiso
H131 H 0.6225(7) 0.0403 0.6870 0.1357 1.0000 Uiso
H132 H 0.6417(7) 0.0803 0.7650 0.1357 1.0000 Uiso
H133 H 0.5173(7) 0.0122 0.7254 0.1357 1.0000 Uiso
H141 H 0.7152 0.1992 0.6638 0.0888 1.0000 Uiso
H142 H 0.7360 0.2467 0.7404 0.0888 1.0000 Uiso
H143 H 0.6714 0.2800 0.6834 0.0888 1.0000 Uiso
H151 H 0.3543 0.3628 0.77735 0.0281 1.0000 Uiso
H152 H 0.4674 0.4137 0.74763 0.0281 1.0000 Uiso
H181 H -0.0167 0.3397 0.78899 0.0262 1.0000 Uiso
H201 H 0.2622 0.5135 0.72361 0.0274 1.0000 Uiso
H231 H 0.0522 0.3377 1.00250 0.0419 1.0000 Uiso
H232 H 0.1694 0.4134 0.98710 0.0419 1.0000 Uiso
H233 H 0.0553 0.4232 0.96215 0.0419 1.0000 Uiso
H241 H -0.0861 0.2174 0.9167 0.0380 1.0000 Uiso
H242 H -0.0898 0.2991 0.8743 0.0380 1.0000 Uiso
H243 H -0.0673 0.2113 0.8406 0.0380 1.0000 Uiso
H251 H 0.0835 0.2019 0.95002 0.0338 1.0000 Uiso
H252 H 0.2011 0.2756 0.93368 0.0338 1.0000 Uiso
H253 H 0.1070 0.1984 0.87478 0.0338 1.0000 Uiso
H271 H -0.0719 0.3211 0.6072 0.0389 1.0000 Uiso
H272 H -0.0678 0.2811 0.6767 0.0389 1.0000 Uiso
H273 H 0.0337 0.3011 0.6358 0.0389 1.0000 Uiso
H281 H -0.1001 0.4574 0.6629 0.0428 1.0000 Uiso
H282 H -0.0135 0.5252 0.7282 0.0428 1.0000 Uiso
H283 H -0.0967 0.4158 0.7318 0.0428 1.0000 Uiso
H291 H 0.0492 0.4857 0.59932 0.0382 1.0000 Uiso
H292 H 0.1398 0.5561 0.66235 0.0382 1.0000 Uiso
H293 H 0.1567 0.4668 0.62585 0.0382 1.0000 Uiso
H301 H 0.4391 0.5870 0.86217 0.0271 1.0000 Uiso
H302 H 0.4357 0.5590 0.78401 0.0271 1.0000 Uiso
H311 H 0.6167 0.5952 0.87217 0.0267 1.0000 Uiso
H312 H 0.6147 0.5391 0.80130 0.0267 1.0000 Uiso
H331 H 0.7836 0.5119 0.82462 0.0319 1.0000 Uiso
H341 H 0.8676 0.4245 0.8814 0.0374 1.0000 Uiso
H351 H 0.7907 0.3508 0.97081 0.0363 1.0000 Uiso
H361 H 0.6326 0.3656 1.00009 0.0296 1.0000 Uiso
Ti101 Ti 0.05788(5) 0.05708(4) 0.45722(3) 0.0146 1.0000 Uani
O101 O 0.05213(18) 0.13900(15) 0.3951(1) 0.0180 1.0000 Uani
O102 O 0.19347(17) 0.14468(15) 0.50848(11) 0.0181 1.0000 Uani
O103 O -0.04752(17) 0.05360(15) 0.5025(1) 0.0170 1.0000 Uani
N101 N 0.1692(2) 0.01957(18) 0.39442(13) 0.0171 1.0000 Uani
N102 N -0.0555(2) -0.05262(19) 0.37284(13) 0.0174 1.0000 Uani
C101 C 0.0522(3) 0.1363(2) 0.33026(16) 0.0183 1.0000 Uani
C102 C -0.0135(3) 0.1686(2) 0.29056(16) 0.0200 1.0000 Uani
C103 C -0.0071(3) 0.1636(2) 0.22369(16) 0.0229 1.0000 Uani
C104 C 0.0614(3) 0.1300(2) 0.19491(16) 0.0217 1.0000 Uani
C105 C 0.1268(3) 0.1003(2) 0.23608(16) 0.0211 1.0000 Uani
C106 C 0.1235(3) 0.1031(2) 0.30280(16) 0.0183 1.0000 Uani
C107 C -0.0855(3) 0.2129(2) 0.32003(17) 0.0241 1.0000 Uani
C108 C -0.1741(3) 0.1410(3) 0.3517(2) 0.0337 1.0000 Uani
C109 C -0.0113(3) 0.3001(3) 0.37177(19) 0.0307 1.0000 Uani
C110 C -0.1444(3) 0.2468(3) 0.2681(2) 0.0324 1.0000 Uani
C111 C 0.0731(3) 0.1328(3) 0.12255(17) 0.0286 1.0000 Uani
C112 C 0.0719(5) 0.0380(4) 0.0916(2) 0.0518 1.0000 Uani
C113 C -0.0221(3) 0.1457(3) 0.08235(19) 0.0372 1.0000 Uani
C114 C 0.1811(4) 0.2157(4) 0.1188(2) 0.0533 1.0000 Uani
C115 C 0.2092(3) 0.0861(2) 0.34697(16) 0.0195 1.0000 Uani
C116 C 0.3019(3) 0.1809(2) 0.50426(15) 0.0192 1.0000 Uani
C117 C 0.3733(3) 0.2760(2) 0.53010(16) 0.0198 1.0000 Uani
C118 C 0.4845(3) 0.3071(2) 0.52410(16) 0.0216 1.0000 Uani
C119 C 0.5275(3) 0.2500(2) 0.49319(17) 0.0236 1.0000 Uani
C120 C 0.4541(3) 0.1571(2) 0.46695(16) 0.0206 1.0000 Uani
C121 C 0.3429(3) 0.1218(2) 0.47236(16) 0.0190 1.0000 Uani
C122 C 0.3285(3) 0.3442(2) 0.56011(16) 0.0215 1.0000 Uani
C123 C 0.2475(3) 0.3560(3) 0.50671(18) 0.0285 1.0000 Uani
C124 C 0.2700(3) 0.3057(2) 0.61709(17) 0.0249 1.0000 Uani
C125 C 0.4201(3) 0.4423(2) 0.5879(2) 0.0309 1.0000 Uani
C126 C 0.6490(3) 0.2871(3) 0.48370(18) 0.0273 1.0000 Uani
C127 C 0.6526(4) 0.2994(4) 0.4113(2) 0.0441 1.0000 Uani
C128 C 0.7214(3) 0.3825(3) 0.5267(3) 0.0487 1.0000 Uani
C129 C 0.6977(3) 0.2163(3) 0.4996(2) 0.0395 1.0000 Uani
C130 C 0.2652(3) 0.0227(2) 0.44066(16) 0.0195 1.0000 Uani
C131 C 0.1053(3) -0.0787(2) 0.35998(16) 0.0191 1.0000 Uani
C132 C -0.0112(3) -0.0947(2) 0.33321(16) 0.0196 1.0000 Uani
C133 C -0.0687(3) -0.1503(2) 0.27368(16) 0.0224 1.0000 Uani
C134 C -0.1762(3) -0.1622(3) 0.25331(17) 0.0257 1.0000 Uani
C135 C -0.2229(3) -0.1197(3) 0.29429(17) 0.0250 1.0000 Uani
C136 C -0.1612(3) -0.0674(2) 0.35354(16) 0.0199 1.0000 Uani
H1031 H -0.0539 0.1859 0.19503 0.0271 1.0000 Uiso
H1051 H 0.1775 0.0763 0.21727 0.0245 1.0000 Uiso
H1081 H -0.2192 0.1715 0.3704 0.0461 1.0000 Uiso
H1082 H -0.1375 0.1198 0.3875 0.0461 1.0000 Uiso
H1083 H -0.2231 0.0850 0.3178 0.0461 1.0000 Uiso
H1091 H -0.0577 0.3288 0.39075 0.0397 1.0000 Uiso
H1092 H 0.0274 0.2802 0.40746 0.0397 1.0000 Uiso
H1093 H 0.0446 0.3478 0.35067 0.0397 1.0000 Uiso
H1101 H -0.1897 0.2753 0.2888 0.0468 1.0000 Uiso
H1102 H -0.0888 0.2956 0.2474 0.0468 1.0000 Uiso
H1103 H -0.1938 0.1915 0.2337 0.0468 1.0000 Uiso
H1121 H 0.0794 0.0396 0.0444 0.0686 1.0000 Uiso
H1122 H 0.1349 0.0288 0.1157 0.0686 1.0000 Uiso
H1123 H 0.0007 -0.0157 0.0950 0.0686 1.0000 Uiso
H1131 H -0.0116 0.1466 0.03559 0.0453 1.0000 Uiso
H1132 H -0.0226 0.2070 0.10076 0.0453 1.0000 Uiso
H1133 H -0.0939 0.0920 0.08470 0.0453 1.0000 Uiso
H1141 H 0.1905 0.2185 0.0720 0.0545 1.0000 Uiso
H1142 H 0.1795 0.2759 0.1386 0.0545 1.0000 Uiso
H1143 H 0.2442 0.2074 0.1436 0.0545 1.0000 Uiso
H1151 H 0.2629 0.1488 0.37261 0.0246 1.0000 Uiso
H1152 H 0.2481 0.0601 0.31808 0.0246 1.0000 Uiso
H1181 H 0.5360 0.3743 0.54288 0.0251 1.0000 Uiso
H1201 H 0.4815 0.1144 0.44343 0.0246 1.0000 Uiso
H1231 H 0.2182 0.4003 0.52593 0.0367 1.0000 Uiso
H1232 H 0.2864 0.3823 0.47018 0.0367 1.0000 Uiso
H1233 H 0.1849 0.2927 0.48936 0.0367 1.0000 Uiso
H1241 H 0.2414 0.3506 0.63621 0.0316 1.0000 Uiso
H1242 H 0.3236 0.2989 0.65162 0.0316 1.0000 Uiso
H1243 H 0.2071 0.2424 0.60047 0.0316 1.0000 Uiso
H1251 H 0.3870 0.4839 0.6067 0.0335 1.0000 Uiso
H1252 H 0.4735 0.4366 0.6231 0.0335 1.0000 Uiso
H1253 H 0.4595 0.4709 0.5521 0.0335 1.0000 Uiso
H1271 H 0.7307 0.3237 0.4038 0.0557 1.0000 Uiso
H1272 H 0.6216 0.3457 0.4004 0.0557 1.0000 Uiso
H1273 H 0.6076 0.2368 0.3827 0.0557 1.0000 Uiso
H1281 H 0.7993 0.4042 0.5191 0.0518 1.0000 Uiso
H1282 H 0.7190 0.3757 0.5739 0.0518 1.0000 Uiso
H1283 H 0.6930 0.4302 0.5153 0.0518 1.0000 Uiso
H1291 H 0.7764 0.2419 0.4931 0.0499 1.0000 Uiso
H1292 H 0.6939 0.2064 0.5462 0.0499 1.0000 Uiso
H1293 H 0.6540 0.1545 0.4698 0.0499 1.0000 Uiso
H1301 H 0.2366 -0.0154 0.47582 0.0230 1.0000 Uiso
H1302 H 0.3066 -0.0059 0.41587 0.0230 1.0000 Uiso
H1311 H 0.1031 -0.1236 0.39155 0.0220 1.0000 Uiso
H1312 H 0.1417 -0.0905 0.32305 0.0220 1.0000 Uiso
H1331 H -0.0333 -0.1813 0.24574 0.0258 1.0000 Uiso
H1341 H -0.2191 -0.2007 0.20987 0.0288 1.0000 Uiso
H1351 H -0.3001 -0.1271 0.28093 0.0297 1.0000 Uiso
H1361 H -0.1959 -0.0387 0.38376 0.0234 1.0000 Uiso
C201 C 0.2635(3) 0.3373(3) 0.3166(2) 0.0378 1.0000 Uani
Cl1 Cl 0.38761(9) 0.32720(8) 0.30894(7) 0.0560 1.0000 Uani
Cl2 Cl 0.27843(9) 0.45547(8) 0.31626(6) 0.0450 1.0000 Uani
H2011 H 0.2408 0.3169 0.3587 0.0454 1.0000 Uiso
H2012 H 0.2051 0.2950 0.2789 0.0454 1.0000 Uiso
C202 C 0.5283(6) 0.8011(6) 0.8341(4) 0.0999 1.0000 Uani
Cl3 Cl 0.42725(18) 0.75970(19) 0.76491(9) 0.1091 1.0000 Uani
Cl4 Cl 0.61724(17) 0.92211(15) 0.84793(11) 0.0964 1.0000 Uani
H2021 H 0.4907 0.7866 0.8730 0.1108 1.0000 Uiso
H2022 H 0.5748 0.7652 0.8305 0.1108 1.0000 Uiso
C203 C 0.1810(4) 0.6325(3) 0.8702(2) 0.0420 1.0000 Uani
Cl5 Cl 0.04690(11) 0.6078(1) 0.88257(7) 0.0610 1.0000 Uani
Cl6 Cl 0.27187(12) 0.74777(11) 0.90837(7) 0.0747 1.0000 Uani
H2031 H 0.2050 0.5861 0.8891 0.0546 1.0000 Uiso
H2032 H 0.1825 0.6268 0.8220 0.0546 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
Ti 0.2776 0.4457 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Ti1 O2 . 94.2(1) yes
O1 . Ti1 O3 . 105.3(1) yes
O2 . Ti1 O3 . 106.51(11) yes
O1 . Ti1 O3 2_667 163.9(1) yes
O2 . Ti1 O3 2_667 96.7(1) yes
O3 . Ti1 O3 2_667 82.91(11) yes
O1 . Ti1 N1 . 85.3(1) yes
O2 . Ti1 N1 . 86.1(1) yes
O3 . Ti1 N1 . 162.6(1) yes
O3 2_667 Ti1 N1 . 83.68(9) yes
O1 . Ti1 N2 . 81.9(1) yes
O2 . Ti1 N2 . 159.0(1) yes
O3 . Ti1 N2 . 94.4(1) yes
O3 2_667 Ti1 N2 . 83.6(1) yes
N1 . Ti1 N2 . 73.1(1) yes
Ti1 . O1 C1 . 134.0(2) yes
Ti1 . O2 C16 . 134.9(2) yes
Ti1 . O3 Ti1 2_667 97.09(11) yes
Ti1 . N1 C15 . 113.9(2) yes
Ti1 . N1 C30 . 107.7(2) yes
C15 . N1 C30 . 109.3(2) yes
Ti1 . N1 C31 . 106.18(19) yes
C15 . N1 C31 . 110.6(3) yes
C30 . N1 C31 . 109.0(3) yes
Ti1 . N2 C32 . 117.0(2) yes
Ti1 . N2 C36 . 123.7(2) yes
C32 . N2 C36 . 118.5(3) yes
O1 . C1 C2 . 121.7(3) yes
O1 . C1 C6 . 118.6(3) yes
C2 . C1 C6 . 119.7(3) yes
C1 . C2 C3 . 117.0(3) yes
C1 . C2 C7 . 121.8(3) yes
C3 . C2 C7 . 121.1(3) yes
C2 . C3 C4 . 124.2(3) yes
C3 . C4 C5 . 116.9(3) yes
C3 . C4 C11 . 122.2(3) yes
C5 . C4 C11 . 120.8(3) yes
C4 . C5 C6 . 121.4(3) yes
C1 . C6 C5 . 120.5(3) yes
C1 . C6 C15 . 119.5(3) yes
C5 . C6 C15 . 119.5(3) yes
C2 . C7 C8 . 111.1(3) yes
C2 . C7 C9 . 109.5(3) yes
C8 . C7 C9 . 109.0(4) yes
C2 . C7 C10 . 112.5(3) yes
C8 . C7 C10 . 107.8(4) yes
C9 . C7 C10 . 106.9(3) yes
C4 . C11 C13 . 113.0(4) yes
C12 . C11 C13 . 107.2(5) yes
C4 . C11 C14 . 109.8(4) yes
C12 . C11 C14 . 109.0(4) yes
C13 . C11 C14 . 108.9(5) yes
N1 . C15 C6 . 117.8(3) yes
O2 . C16 C17 . 121.5(3) yes
O2 . C16 C21 . 119.3(3) yes
C17 . C16 C21 . 119.1(3) yes
C16 . C17 C18 . 117.4(3) yes
C16 . C17 C22 . 120.9(3) yes
C18 . C17 C22 . 121.7(3) yes
C17 . C18 C19 . 124.2(3) yes
C18 . C19 C20 . 117.1(3) yes
C18 . C19 C26 . 119.8(3) yes
C20 . C19 C26 . 123.1(3) yes
C19 . C20 C21 . 121.2(3) yes
C16 . C21 C20 . 120.8(3) yes
C16 . C21 C30 . 119.7(3) yes
C20 . C21 C30 . 119.5(3) yes
C17 . C22 C23 . 109.9(3) yes
C17 . C22 C24 . 112.2(3) yes
C23 . C22 C24 . 108.2(3) yes
C17 . C22 C25 . 109.7(3) yes
C23 . C22 C25 . 110.0(3) yes
C24 . C22 C25 . 106.7(3) yes
C19 . C26 C27 . 108.9(3) yes
C19 . C26 C28 . 109.8(3) yes
C27 . C26 C28 . 108.8(3) yes
C19 . C26 C29 . 112.0(3) yes
C27 . C26 C29 . 108.2(3) yes
C28 . C26 C29 . 109.1(3) yes
N1 . C30 C21 . 112.6(3) yes
N1 . C31 C32 . 109.1(3) yes
N2 . C32 C31 . 114.8(3) yes
N2 . C32 C33 . 121.9(3) yes
C31 . C32 C33 . 123.4(3) yes
C32 . C33 C34 . 118.7(4) yes
C33 . C34 C35 . 119.5(4) yes
C34 . C35 C36 . 118.2(4) yes
N2 . C36 C35 . 123.2(4) yes
O101 . Ti101 O102 . 95.4(1) yes
O101 . Ti101 O103 . 103.1(1) yes
O102 . Ti101 O103 . 106.8(1) yes
O101 . Ti101 O103 2_556 163.41(9) yes
O102 . Ti101 O103 2_556 97.25(9) yes
O103 . Ti101 O103 2_556 83.4(1) yes
O101 . Ti101 N101 . 85.7(1) yes
O102 . Ti101 N101 . 83.88(9) yes
O103 . Ti101 N101 . 165.2(1) yes
O103 2_556 Ti101 N101 . 85.08(9) yes
O101 . Ti101 N102 . 80.84(9) yes
O102 . Ti101 N102 . 157.4(1) yes
O103 . Ti101 N102 . 95.7(1) yes
O103 2_556 Ti101 N102 . 83.35(9) yes
N101 . Ti101 N102 . 73.63(9) yes
Ti101 . O101 C101 . 135.2(2) yes
Ti101 . O102 C116 . 138.1(2) yes
Ti101 . O103 Ti101 2_556 96.6(1) yes
Ti101 . N101 C115 . 112.60(19) yes
Ti101 . N101 C130 . 107.15(19) yes
C115 . N101 C130 . 109.9(2) yes
Ti101 . N101 C131 . 107.76(19) yes
C115 . N101 C131 . 110.8(2) yes
C130 . N101 C131 . 108.4(2) yes
Ti101 . N102 C132 . 117.9(2) yes
Ti101 . N102 C136 . 123.4(2) yes
C132 . N102 C136 . 117.8(3) yes
O101 . C101 C102 . 121.7(3) yes
O101 . C101 C106 . 118.1(3) yes
C102 . C101 C106 . 120.2(3) yes
C101 . C102 C103 . 117.5(3) yes
C101 . C102 C107 . 121.5(3) yes
C103 . C102 C107 . 121.0(3) yes
C102 . C103 C104 . 123.8(3) yes
C103 . C104 C105 . 117.1(3) yes
C103 . C104 C111 . 122.3(3) yes
C105 . C104 C111 . 120.4(3) yes
C104 . C105 C106 . 121.7(3) yes
C101 . C106 C105 . 119.8(3) yes
C101 . C106 C115 . 120.1(3) yes
C105 . C106 C115 . 119.3(3) yes
C102 . C107 C108 . 111.2(3) yes
C102 . C107 C109 . 109.4(3) yes
C108 . C107 C109 . 109.5(3) yes
C102 . C107 C110 . 111.8(3) yes
C108 . C107 C110 . 107.6(3) yes
C109 . C107 C110 . 107.2(3) yes
C104 . C111 C112 . 109.6(3) yes
C104 . C111 C113 . 112.2(3) yes
C112 . C111 C113 . 107.5(3) yes
C104 . C111 C114 . 108.6(3) yes
C112 . C111 C114 . 110.5(4) yes
C113 . C111 C114 . 108.5(3) yes
N101 . C115 C106 . 117.3(3) yes
O102 . C116 C117 . 121.5(3) yes
O102 . C116 C121 . 118.6(3) yes
C117 . C116 C121 . 119.9(3) yes
C116 . C117 C118 . 117.5(3) yes
C116 . C117 C122 . 120.8(3) yes
C118 . C117 C122 . 121.6(3) yes
C117 . C118 C119 . 123.8(3) yes
C118 . C119 C120 . 117.0(3) yes
C118 . C119 C126 . 123.0(3) yes
C120 . C119 C126 . 119.8(3) yes
C119 . C120 C121 . 121.6(3) yes
C116 . C121 C120 . 120.0(3) yes
C116 . C121 C130 . 119.8(3) yes
C120 . C121 C130 . 120.1(3) yes
C117 . C122 C123 . 109.2(3) yes
C117 . C122 C124 . 110.5(3) yes
C123 . C122 C124 . 110.0(3) yes
C117 . C122 C125 . 112.4(3) yes
C123 . C122 C125 . 108.0(3) yes
C124 . C122 C125 . 106.7(3) yes
C119 . C126 C127 . 108.0(3) yes
C119 . C126 C128 . 112.2(3) yes
C127 . C126 C128 . 108.7(4) yes
C119 . C126 C129 . 111.2(3) yes
C127 . C126 C129 . 108.6(3) yes
C128 . C126 C129 . 108.1(3) yes
N101 . C130 C121 . 112.5(3) yes
N101 . C131 C132 . 110.4(3) yes
N102 . C132 C131 . 114.5(3) yes
N102 . C132 C133 . 122.7(3) yes
C131 . C132 C133 . 122.8(3) yes
C132 . C133 C134 . 118.9(3) yes
C133 . C134 C135 . 118.7(3) yes
C134 . C135 C136 . 118.9(3) yes
N102 . C136 C135 . 122.9(3) yes
Cl1 . C201 Cl2 . 111.8(2) yes
Cl3 . C202 Cl4 . 117.1(5) yes
Cl5 . C203 Cl6 . 110.4(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 O1 . 1.921(2) yes
Ti1 O2 . 1.894(2) yes
Ti1 O3 . 1.776(2) yes
Ti1 O3 2_667 1.965(2) yes
Ti1 N1 . 2.299(3) yes
Ti1 N2 . 2.231(3) yes
O1 C1 . 1.348(4) yes
O2 C16 . 1.344(4) yes
N1 C15 . 1.498(4) yes
N1 C30 . 1.498(4) yes
N1 C31 . 1.480(4) yes
N2 C32 . 1.343(4) yes
N2 C36 . 1.341(5) yes
C1 C2 . 1.420(5) yes
C1 C6 . 1.398(5) yes
C2 C3 . 1.396(5) yes
C2 C7 . 1.549(5) yes
C3 C4 . 1.392(5) yes
C4 C5 . 1.393(5) yes
C4 C11 . 1.539(5) yes
C5 C6 . 1.390(5) yes
C6 C15 . 1.515(5) yes
C7 C8 . 1.530(5) yes
C7 C9 . 1.540(6) yes
C7 C10 . 1.526(6) yes
C11 C12 . 1.544(6) yes
C11 C13 . 1.509(7) yes
C11 C14 . 1.508(7) yes
C16 C17 . 1.424(5) yes
C16 C21 . 1.412(5) yes
C17 C18 . 1.394(5) yes
C17 C22 . 1.542(5) yes
C18 C19 . 1.403(5) yes
C19 C20 . 1.391(5) yes
C19 C26 . 1.540(5) yes
C20 C21 . 1.396(5) yes
C21 C30 . 1.516(4) yes
C22 C23 . 1.530(5) yes
C22 C24 . 1.537(5) yes
C22 C25 . 1.541(5) yes
C26 C27 . 1.543(5) yes
C26 C28 . 1.537(5) yes
C26 C29 . 1.521(5) yes
C31 C32 . 1.495(5) yes
C32 C33 . 1.392(5) yes
C33 C34 . 1.385(6) yes
C34 C35 . 1.385(6) yes
C35 C36 . 1.378(5) yes
Ti101 O101 . 1.919(2) yes
Ti101 O102 . 1.888(2) yes
Ti101 O103 . 1.780(2) yes
Ti101 O103 2_556 1.953(2) yes
Ti101 N101 . 2.308(3) yes
Ti101 N102 . 2.237(3) yes
O101 C101 . 1.346(4) yes
O102 C116 . 1.351(4) yes
N101 C115 . 1.487(4) yes
N101 C130 . 1.497(4) yes
N101 C131 . 1.476(4) yes
N102 C132 . 1.340(4) yes
N102 C136 . 1.348(4) yes
C101 C102 . 1.408(5) yes
C101 C106 . 1.412(5) yes
C102 C103 . 1.401(5) yes
C102 C107 . 1.548(5) yes
C103 C104 . 1.396(5) yes
C104 C105 . 1.396(5) yes
C104 C111 . 1.535(5) yes
C105 C106 . 1.391(5) yes
C106 C115 . 1.512(4) yes
C107 C108 . 1.535(5) yes
C107 C109 . 1.538(5) yes
C107 C110 . 1.524(5) yes
C111 C112 . 1.549(6) yes
C111 C113 . 1.538(5) yes
C111 C114 . 1.521(6) yes
C116 C117 . 1.409(5) yes
C116 C121 . 1.408(5) yes
C117 C118 . 1.398(5) yes
C117 C122 . 1.538(5) yes
C118 C119 . 1.394(5) yes
C119 C120 . 1.392(5) yes
C119 C126 . 1.541(5) yes
C120 C121 . 1.392(5) yes
C121 C130 . 1.500(4) yes
C122 C123 . 1.539(5) yes
C122 C124 . 1.536(5) yes
C122 C125 . 1.526(4) yes
C126 C127 . 1.540(6) yes
C126 C128 . 1.525(5) yes
C126 C129 . 1.538(6) yes
C131 C132 . 1.509(4) yes
C132 C133 . 1.380(5) yes
C133 C134 . 1.388(5) yes
C134 C135 . 1.385(5) yes
C135 C136 . 1.374(5) yes
C201 Cl1 . 1.764(4) yes
C201 Cl2 . 1.773(4) yes
C202 Cl3 . 1.726(7) yes
C202 Cl4 . 1.750(8) yes
C203 Cl5 . 1.742(4) yes
C203 Cl6 . 1.753(5) yes
