#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/23/4062315.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_4062315
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         '[Ti(O-i-Pr)2{TsNCH(CH2Ph)CH(Ph)O}]2(C6H5CH3)'
_chemical_formula_sum            'C119 H148 N4 O20 S4 Ti4'
_chemical_formula_weight         2274.25
_chemical_melting_point          97.0(10)
_chemical_name_common            'Ti-sufonamide alcoholate'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                94.121(2)
_cell_angle_beta                 97.187(2)
_cell_angle_gamma                90.329(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7478(13)
_cell_length_b                   14.1893(17)
_cell_length_c                   21.333(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3219.1(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.173
_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:

'_chemical_melting_point' value '96-98' was changed to '97.0(10)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4062315
loop_
_symmetry_equiv_pos_as_xyz
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.48396(10) 0.19600(8) 0.77477(5) 0.0551(3) Uani 1 1 d . . .
Ti2 Ti 0.44389(11) -0.02306(8) 0.80655(5) 0.0601(3) Uani 1 1 d . . .
S1 S 0.61903(17) 0.25158(14) 0.89678(9) 0.0691(5) Uani 1 1 d . . .
S31 S 0.5697(2) -0.21606(14) 0.76414(10) 0.0809(6) Uani 1 1 d . . .
O1 O 0.3875(4) 0.1101(3) 0.8278(2) 0.0630(11) Uani 1 1 d . . .
O2 O 0.6711(5) 0.1823(4) 0.8549(3) 0.0795(14) Uani 1 1 d . . .
O3 O 0.6169(5) 0.2282(5) 0.9609(2) 0.0958(17) Uani 1 1 d . . .
O4 O 0.3443(5) 0.2301(4) 0.7285(3) 0.0944(17) Uani 1 1 d . . .
O5 O 0.5979(5) 0.2528(4) 0.7375(3) 0.0785(14) Uani 1 1 d . . .
O31 O 0.5061(4) 0.0638(3) 0.74507(19) 0.0573(11) Uani 1 1 d . . .
O32 O 0.7025(6) -0.2326(4) 0.7729(3) 0.1020(18) Uani 1 1 d . . .
O33 O 0.4974(6) -0.2333(4) 0.8150(3) 0.0979(18) Uani 1 1 d . . .
O34 O 0.5265(6) -0.0376(4) 0.8796(2) 0.0845(15) Uani 1 1 d . . .
O35 O 0.2991(5) -0.0821(3) 0.7969(2) 0.0786(14) Uani 1 1 d . . .
N1 N 0.4857(5) 0.2741(4) 0.8606(2) 0.0592(14) Uani 1 1 d . . .
N31 N 0.5369(5) -0.1116(4) 0.7446(3) 0.0658(14) Uani 1 1 d . . .
C1 C 0.3535(6) 0.1458(5) 0.8880(3) 0.0579(16) Uani 1 1 d . . .
H1A H 0.4092 0.1181 0.9215 0.070 Uiso 1 1 calc R . .
C2 C 0.3750(6) 0.2538(5) 0.8944(3) 0.0612(17) Uani 1 1 d . . .
H2A H 0.3964 0.2740 0.9394 0.073 Uiso 1 1 calc R . .
C3 C 0.2650(6) 0.3134(5) 0.8671(4) 0.0646(17) Uani 1 1 d . . .
H3B H 0.2436 0.2936 0.8225 0.078 Uiso 1 1 calc R . .
H3C H 0.1927 0.3005 0.8883 0.078 Uiso 1 1 calc R . .
C4 C 0.2205(8) 0.1195(5) 0.8951(4) 0.078(2) Uani 1 1 d . . .
C5 C 0.1273(9) 0.1091(6) 0.8473(5) 0.092(2) Uani 1 1 d . . .
H5A H 0.1447 0.1111 0.8058 0.111 Uiso 1 1 calc R . .
C6 C 0.0000(12) 0.0947(8) 0.8597(10) 0.149(5) Uani 1 1 d . . .
H6A H -0.0675 0.0867 0.8279 0.179 Uiso 1 1 calc R . .
C7 C -0.013(2) 0.0940(11) 0.9278(14) 0.169(9) Uani 1 1 d . . .
H7A H -0.0924 0.0843 0.9390 0.203 Uiso 1 1 calc R . .
C8 C 0.0739(18) 0.1053(14) 0.9701(12) 0.176(8) Uani 1 1 d . . .
H8A H 0.0586 0.1049 1.0121 0.211 Uiso 1 1 calc R . .
C9 C 0.1915(10) 0.1184(7) 0.9571(5) 0.109(3) Uani 1 1 d . . .
H9A H 0.2559 0.1271 0.9905 0.131 Uiso 1 1 calc R . .
C10 C 0.2912(6) 0.4184(5) 0.8736(3) 0.0612(17) Uani 1 1 d . . .
C11 C 0.2798(7) 0.4709(5) 0.9279(4) 0.074(2) Uani 1 1 d . . .
H11A H 0.2495 0.4420 0.9609 0.088 Uiso 1 1 calc R . .
C12 C 0.3110(9) 0.5650(6) 0.9362(5) 0.093(3) Uani 1 1 d . . .
H12A H 0.3044 0.5989 0.9746 0.112 Uiso 1 1 calc R . .
C13 C 0.3522(9) 0.6082(6) 0.8873(5) 0.095(3) Uani 1 1 d . . .
H13A H 0.3731 0.6722 0.8921 0.114 Uiso 1 1 calc R . .
C14 C 0.3627(10) 0.5590(6) 0.8326(4) 0.097(3) Uani 1 1 d . . .
H14A H 0.3919 0.5888 0.7997 0.116 Uiso 1 1 calc R . .
C15 C 0.3302(8) 0.4633(6) 0.8244(4) 0.083(2) Uani 1 1 d . . .
H15A H 0.3350 0.4299 0.7857 0.099 Uiso 1 1 calc R . .
C16 C 0.7108(7) 0.3558(6) 0.9007(3) 0.076(2) Uani 1 1 d . . .
C17 C 0.6558(8) 0.4420(6) 0.8917(5) 0.109(3) Uani 1 1 d . . .
H17A H 0.5691 0.4460 0.8827 0.130 Uiso 1 1 calc R . .
C18 C 0.7303(11) 0.5227(8) 0.8961(7) 0.138(4) Uani 1 1 d . . .
H18A H 0.6924 0.5811 0.8921 0.165 Uiso 1 1 calc R . .
C19 C 0.8587(10) 0.5187(8) 0.9064(5) 0.107(3) Uani 1 1 d . . .
C20 C 0.9098(10) 0.4302(9) 0.9122(5) 0.118(3) Uani 1 1 d . . .
H20A H 0.9967 0.4250 0.9182 0.142 Uiso 1 1 calc R . .
C21 C 0.8387(8) 0.3511(7) 0.9093(4) 0.093(2) Uani 1 1 d . . .
H21A H 0.8770 0.2928 0.9133 0.111 Uiso 1 1 calc R . .
C22 C 0.9396(12) 0.6098(9) 0.9095(7) 0.156(5) Uani 1 1 d . . .
H22A H 0.8860 0.6632 0.9042 0.234 Uiso 1 1 calc R . .
H22B H 0.9925 0.6050 0.8764 0.234 Uiso 1 1 calc R . .
H22C H 0.9906 0.6176 0.9499 0.234 Uiso 1 1 calc R . .
C23 C 0.2710(19) 0.257(2) 0.6790(10) 0.219(9) Uani 1 1 d . . .
H23A H 0.2309 0.3065 0.7033 0.263 Uiso 1 1 calc R . .
C24 C 0.189(4) 0.199(2) 0.6810(16) 0.41(3) Uani 1 1 d . . .
H24A H 0.1259 0.2034 0.6454 0.614 Uiso 1 1 calc R . .
H24B H 0.1525 0.2107 0.7196 0.614 Uiso 1 1 calc R . .
H24C H 0.2240 0.1368 0.6797 0.614 Uiso 1 1 calc R . .
C25 C 0.3409(17) 0.3185(11) 0.6505(7) 0.170(6) Uani 1 1 d . . .
H25A H 0.2927 0.3374 0.6126 0.254 Uiso 1 1 calc R . .
H25B H 0.4159 0.2881 0.6400 0.254 Uiso 1 1 calc R . .
H25C H 0.3628 0.3731 0.6791 0.254 Uiso 1 1 calc R . .
C26 C 0.7094(11) 0.2966(8) 0.7268(7) 0.136(5) Uani 1 1 d . . .
H26A H 0.7504 0.3044 0.7706 0.163 Uiso 1 1 calc R . .
C27 C 0.792(2) 0.2418(13) 0.7022(13) 0.284(15) Uani 1 1 d . . .
H27A H 0.7786 0.1775 0.7113 0.426 Uiso 1 1 calc R . .
H27B H 0.8755 0.2619 0.7202 0.426 Uiso 1 1 calc R . .
H27C H 0.7836 0.2460 0.6572 0.426 Uiso 1 1 calc R . .
C28 C 0.6926(17) 0.3946(10) 0.7151(11) 0.231(9) Uani 1 1 d . . .
H28A H 0.7710 0.4216 0.7075 0.346 Uiso 1 1 calc R . .
H28B H 0.6642 0.4279 0.7513 0.346 Uiso 1 1 calc R . .
H28C H 0.6316 0.3997 0.6786 0.346 Uiso 1 1 calc R . .
C31 C 0.5559(7) 0.0265(5) 0.6889(3) 0.0611(17) Uani 1 1 d . . .
H31A H 0.6198 0.0715 0.6799 0.073 Uiso 1 1 calc R . .
C32 C 0.6224(6) -0.0635(5) 0.7068(3) 0.0620(17) Uani 1 1 d . . .
H32B H 0.6994 -0.0456 0.7348 0.074 Uiso 1 1 calc R . .
C33 C 0.6600(7) -0.1200(5) 0.6474(4) 0.0723(19) Uani 1 1 d . . .
H33B H 0.6957 -0.1797 0.6593 0.087 Uiso 1 1 calc R . .
H33C H 0.5860 -0.1334 0.6169 0.087 Uiso 1 1 calc R . .
C34 C 0.4539(7) 0.0207(5) 0.6331(3) 0.0642(18) Uani 1 1 d . . .
C35 C 0.4573(8) 0.0756(6) 0.5841(4) 0.081(2) Uani 1 1 d . . .
H35A H 0.5232 0.1189 0.5861 0.097 Uiso 1 1 calc R . .
C36 C 0.3708(13) 0.0712(8) 0.5329(4) 0.108(3) Uani 1 1 d . . .
H36A H 0.3822 0.1067 0.4991 0.130 Uiso 1 1 calc R . .
C37 C 0.2686(12) 0.0165(10) 0.5299(4) 0.106(3) Uani 1 1 d . . .
H37A H 0.2052 0.0178 0.4960 0.128 Uiso 1 1 calc R . .
C38 C 0.2587(9) -0.0427(8) 0.5784(5) 0.100(3) Uani 1 1 d . . .
H38A H 0.1916 -0.0851 0.5755 0.119 Uiso 1 1 calc R . .
C39 C 0.3486(7) -0.0386(6) 0.6308(4) 0.076(2) Uani 1 1 d . . .
H39A H 0.3392 -0.0751 0.6644 0.091 Uiso 1 1 calc R . .
C40 C 0.7522(7) -0.0659(5) 0.6181(4) 0.074(2) Uani 1 1 d . . .
C41 C 0.8690(10) -0.0444(8) 0.6502(5) 0.117(3) Uani 1 1 d . . .
H41A H 0.8895 -0.0679 0.6897 0.141 Uiso 1 1 calc R . .
C42 C 0.9599(13) 0.0111(12) 0.6269(9) 0.159(7) Uani 1 1 d . . .
H42A H 1.0361 0.0277 0.6509 0.191 Uiso 1 1 calc R . .
C43 C 0.9304(16) 0.0384(11) 0.5681(11) 0.149(6) Uani 1 1 d . . .
H43A H 0.9899 0.0726 0.5506 0.179 Uiso 1 1 calc R . .
C44 C 0.8160(18) 0.0183(10) 0.5323(7) 0.145(5) Uani 1 1 d . . .
H44A H 0.7972 0.0406 0.4923 0.175 Uiso 1 1 calc R . .
C45 C 0.7269(9) -0.0380(7) 0.5586(5) 0.096(3) Uani 1 1 d . . .
H45A H 0.6510 -0.0555 0.5345 0.115 Uiso 1 1 calc R . .
C46 C 0.5074(10) -0.2945(6) 0.7003(4) 0.085(2) Uani 1 1 d . . .
C47 C 0.3828(12) -0.2911(7) 0.6769(5) 0.111(3) Uani 1 1 d . . .
H47A H 0.3325 -0.2461 0.6947 0.133 Uiso 1 1 calc R . .
C48 C 0.3307(12) -0.3528(9) 0.6277(5) 0.120(3) Uani 1 1 d . . .
H48A H 0.2449 -0.3508 0.6149 0.144 Uiso 1 1 calc R . .
C49 C 0.400(2) -0.4156(8) 0.5979(5) 0.135(5) Uani 1 1 d . . .
C50 C 0.5287(17) -0.4220(8) 0.6221(7) 0.131(4) Uani 1 1 d . . .
H50A H 0.5792 -0.4663 0.6038 0.157 Uiso 1 1 calc R . .
C51 C 0.5785(11) -0.3618(7) 0.6732(6) 0.114(3) Uani 1 1 d . . .
H51A H 0.6624 -0.3673 0.6894 0.136 Uiso 1 1 calc R . .
C52 C 0.3426(18) -0.4832(9) 0.5408(6) 0.189(7) Uani 1 1 d . . .
H52A H 0.2558 -0.4686 0.5297 0.283 Uiso 1 1 calc R . .
H52B H 0.3494 -0.5474 0.5521 0.283 Uiso 1 1 calc R . .
H52C H 0.3873 -0.4753 0.5052 0.283 Uiso 1 1 calc R . .
C53 C 0.5878(18) -0.0701(14) 0.9351(6) 0.194(8) Uani 1 1 d . . .
H53A H 0.5553 -0.1351 0.9264 0.233 Uiso 1 1 calc R . .
C54 C 0.7147(15) -0.0941(17) 0.9295(9) 0.217(9) Uani 1 1 d . . .
H54A H 0.7525 -0.1181 0.9682 0.326 Uiso 1 1 calc R . .
H54B H 0.7602 -0.0389 0.9213 0.326 Uiso 1 1 calc R . .
H54C H 0.7169 -0.1415 0.8952 0.326 Uiso 1 1 calc R . .
C55 C 0.5281(15) -0.0518(13) 0.9895(7) 0.169(6) Uani 1 1 d . . .
H55A H 0.4415 -0.0379 0.9773 0.254 Uiso 1 1 calc R . .
H55B H 0.5683 0.0013 1.0146 0.254 Uiso 1 1 calc R . .
H55C H 0.5337 -0.1063 1.0139 0.254 Uiso 1 1 calc R . .
C56 C 0.2138(10) -0.1518(7) 0.8086(5) 0.106(3) Uani 1 1 d . . .
H56A H 0.2531 -0.2126 0.7995 0.127 Uiso 1 1 calc R . .
C57 C 0.1001(14) -0.1511(11) 0.7656(7) 0.173(6) Uani 1 1 d . . .
H57A H 0.1198 -0.1558 0.7228 0.260 Uiso 1 1 calc R . .
H57B H 0.0568 -0.0932 0.7733 0.260 Uiso 1 1 calc R . .
H57C H 0.0477 -0.2037 0.7719 0.260 Uiso 1 1 calc R . .
C58 C 0.1985(12) -0.1465(8) 0.8769(5) 0.133(4) Uani 1 1 d . . .
H58A H 0.2792 -0.1499 0.9016 0.199 Uiso 1 1 calc R . .
H58B H 0.1465 -0.1982 0.8852 0.199 Uiso 1 1 calc R . .
H58C H 0.1600 -0.0879 0.8882 0.199 Uiso 1 1 calc R . .
Ti3 Ti 0.09714(10) 0.58757(8) 0.24145(5) 0.0551(3) Uani 1 1 d . . .
Ti4 Ti 0.04728(11) 0.80559(8) 0.20699(5) 0.0607(3) Uani 1 1 d . . .
S61 S 0.17366(16) 0.52965(14) 0.12017(9) 0.0673(5) Uani 1 1 d . . .
S91 S 0.2000(2) 0.99819(14) 0.24759(10) 0.0825(6) Uani 1 1 d . . .
O61 O -0.0212(4) 0.6723(3) 0.18680(19) 0.0604(11) Uani 1 1 d . . .
O62 O 0.2462(4) 0.6000(3) 0.1619(2) 0.0777(14) Uani 1 1 d . . .
O63 O 0.1418(5) 0.5531(5) 0.0564(2) 0.0947(18) Uani 1 1 d . . .
O64 O -0.0194(5) 0.5539(4) 0.2877(3) 0.0941(18) Uani 1 1 d . . .
O65 O 0.2276(5) 0.5313(4) 0.2804(2) 0.0768(14) Uani 1 1 d . . .
O91 O 0.1352(4) 0.7203(3) 0.26994(19) 0.0597(11) Uani 1 1 d . . .
O92 O 0.3301(6) 1.0117(4) 0.2381(3) 0.1054(18) Uani 1 1 d . . .
O93 O 0.1059(6) 1.0156(4) 0.1967(3) 0.0910(17) Uani 1 1 d . . .
O94 O -0.0912(5) 0.8658(4) 0.2168(2) 0.0794(14) Uani 1 1 d . . .
O95 O 0.0933(6) 0.8190(4) 0.1334(2) 0.0901(17) Uani 1 1 d . . .
N61 N 0.0562(5) 0.5086(4) 0.1554(2) 0.0601(14) Uani 1 1 d . . .
N91 N 0.1751(6) 0.8944(4) 0.2675(3) 0.0678(15) Uani 1 1 d . . .
C61 C -0.0860(6) 0.6363(5) 0.1284(3) 0.0615(17) Uani 1 1 d . . .
H61A H -0.0468 0.6634 0.0946 0.074 Uiso 1 1 calc R . .
C62 C -0.0678(6) 0.5264(5) 0.1222(3) 0.0593(17) Uani 1 1 d . . .
H62A H -0.0687 0.5060 0.0773 0.071 Uiso 1 1 calc R . .
C63 C -0.1682(6) 0.4688(5) 0.1494(4) 0.0685(18) Uani 1 1 d . . .
H63B H -0.1692 0.4893 0.1937 0.082 Uiso 1 1 calc R . .
H63C H -0.2501 0.4807 0.1269 0.082 Uiso 1 1 calc R . .
C64 C -0.2242(7) 0.6619(5) 0.1201(4) 0.075(2) Uani 1 1 d . . .
C65 C -0.2929(9) 0.6740(6) 0.1695(6) 0.104(3) Uani 1 1 d . . .
H65A H -0.2497 0.6728 0.2101 0.125 Uiso 1 1 calc R . .
C66 C -0.4158(14) 0.6875(11) 0.1651(13) 0.172(9) Uani 1 1 d . . .
H66A H -0.4563 0.6937 0.2012 0.207 Uiso 1 1 calc R . .
C67 C -0.476(2) 0.6916(14) 0.1108(18) 0.214(15) Uani 1 1 d . . .
H67A H -0.5617 0.7034 0.1080 0.257 Uiso 1 1 calc R . .
C68 C -0.4194(18) 0.6789(10) 0.0522(11) 0.196(9) Uani 1 1 d . . .
H68A H -0.4675 0.6798 0.0128 0.235 Uiso 1 1 calc R . .
C69 C -0.2829(10) 0.6644(7) 0.0577(5) 0.113(3) Uani 1 1 d . . .
H69A H -0.2393 0.6576 0.0227 0.135 Uiso 1 1 calc R . .
C70 C -0.1425(6) 0.3639(5) 0.1433(3) 0.0643(18) Uani 1 1 d . . .
C71 C -0.1813(7) 0.3110(6) 0.0883(4) 0.080(2) Uani 1 1 d . . .
H71A H -0.2272 0.3396 0.0552 0.096 Uiso 1 1 calc R . .
C72 C -0.1540(9) 0.2152(6) 0.0804(4) 0.088(2) Uani 1 1 d . . .
H72A H -0.1807 0.1806 0.0424 0.106 Uiso 1 1 calc R . .
C73 C -0.0887(9) 0.1736(7) 0.1283(5) 0.096(3) Uani 1 1 d . . .
H73A H -0.0689 0.1100 0.1233 0.116 Uiso 1 1 calc R . .
C74 C -0.0509(9) 0.2245(7) 0.1850(5) 0.096(3) Uani 1 1 d . . .
H74A H -0.0068 0.1957 0.2186 0.115 Uiso 1 1 calc R . .
C75 C -0.0797(9) 0.3187(6) 0.1908(4) 0.087(2) Uani 1 1 d . . .
H75A H -0.0547 0.3528 0.2292 0.104 Uiso 1 1 calc R . .
C76 C 0.2634(7) 0.4262(6) 0.1183(3) 0.071(2) Uani 1 1 d . . .
C77 C 0.2106(8) 0.3386(7) 0.1232(5) 0.107(3) Uani 1 1 d . . .
H77A H 0.1260 0.3338 0.1279 0.129 Uiso 1 1 calc R . .
C78 C 0.2801(10) 0.2602(7) 0.1210(7) 0.133(4) Uani 1 1 d . . .
H78A H 0.2436 0.2021 0.1261 0.160 Uiso 1 1 calc R . .
C79 C 0.4060(10) 0.2646(9) 0.1113(5) 0.112(3) Uani 1 1 d . . .
C80 C 0.4543(10) 0.3512(9) 0.1050(5) 0.121(4) Uani 1 1 d . . .
H80A H 0.5379 0.3562 0.0984 0.145 Uiso 1 1 calc R . .
C81 C 0.3858(8) 0.4315(7) 0.1081(5) 0.105(3) Uani 1 1 d . . .
H81A H 0.4224 0.4896 0.1033 0.126 Uiso 1 1 calc R . .
C82 C 0.4866(11) 0.1754(8) 0.1102(6) 0.142(4) Uani 1 1 d . . .
H82A H 0.5702 0.1922 0.1033 0.214 Uiso 1 1 calc R . .
H82B H 0.4509 0.1310 0.0766 0.214 Uiso 1 1 calc R . .
H82C H 0.4890 0.1474 0.1499 0.214 Uiso 1 1 calc R . .
C83 C -0.077(2) 0.541(3) 0.3321(9) 0.36(3) Uani 1 1 d . . .
H83A H -0.0408 0.5966 0.3576 0.429 Uiso 1 1 calc R . .
C84 C -0.185(3) 0.556(3) 0.3447(15) 0.38(2) Uani 1 1 d . . .
H84A H -0.2226 0.6035 0.3187 0.576 Uiso 1 1 calc R . .
H84B H -0.1823 0.5778 0.3886 0.576 Uiso 1 1 calc R . .
H84C H -0.2346 0.4988 0.3366 0.576 Uiso 1 1 calc R . .
C85 C 0.0131(19) 0.4705(15) 0.3690(10) 0.201(8) Uani 1 1 d . . .
H85A H 0.0943 0.4728 0.3548 0.301 Uiso 1 1 calc R . .
H85B H -0.0209 0.4074 0.3612 0.301 Uiso 1 1 calc R . .
H85C H 0.0207 0.4885 0.4136 0.301 Uiso 1 1 calc R . .
C86 C 0.3475(10) 0.4899(9) 0.2914(6) 0.122(3) Uani 1 1 d . . .
H86A H 0.3778 0.4901 0.2500 0.146 Uiso 1 1 calc R . .
C87 C 0.4362(19) 0.5409(15) 0.3296(15) 0.33(2) Uani 1 1 d . . .
H87A H 0.4358 0.6048 0.3176 0.498 Uiso 1 1 calc R . .
H87B H 0.5169 0.5140 0.3257 0.498 Uiso 1 1 calc R . .
H87C H 0.4193 0.5402 0.3727 0.498 Uiso 1 1 calc R . .
C88 C 0.327(2) 0.3928(13) 0.2976(14) 0.299(14) Uani 1 1 d . . .
H88A H 0.4065 0.3618 0.3041 0.448 Uiso 1 1 calc R . .
H88B H 0.2790 0.3652 0.2597 0.448 Uiso 1 1 calc R . .
H88C H 0.2823 0.3853 0.3331 0.448 Uiso 1 1 calc R . .
C91 C 0.2124(6) 0.7580(5) 0.3265(3) 0.0607(17) Uani 1 1 d . . .
H91A H 0.2779 0.7122 0.3376 0.073 Uiso 1 1 calc R . .
C92 C 0.2750(7) 0.8463(5) 0.3073(3) 0.0695(18) Uani 1 1 d . . .
H92B H 0.3376 0.8253 0.2798 0.083 Uiso 1 1 calc R . .
C93 C 0.3441(7) 0.9044(6) 0.3641(4) 0.081(2) Uani 1 1 d . . .
H93B H 0.2863 0.9220 0.3942 0.098 Uiso 1 1 calc R . .
H93C H 0.3780 0.9618 0.3503 0.098 Uiso 1 1 calc R . .
C94 C 0.1353(7) 0.7708(5) 0.3804(3) 0.0651(18) Uani 1 1 d . . .
C95 C 0.0362(9) 0.8333(7) 0.3812(4) 0.092(3) Uani 1 1 d . . .
H95A H 0.0135 0.8675 0.3460 0.111 Uiso 1 1 calc R . .
C96 C -0.0288(10) 0.8459(8) 0.4324(5) 0.106(3) Uani 1 1 d . . .
H96A H -0.0905 0.8916 0.4325 0.127 Uiso 1 1 calc R . .
C97 C -0.0060(11) 0.7950(10) 0.4812(5) 0.110(3) Uani 1 1 d . . .
H97A H -0.0529 0.8032 0.5149 0.132 Uiso 1 1 calc R . .
C98 C 0.0887(12) 0.7286(10) 0.4824(5) 0.121(4) Uani 1 1 d . . .
H98A H 0.1046 0.6914 0.5166 0.145 Uiso 1 1 calc R . .
C99 C 0.1591(9) 0.7186(7) 0.4321(4) 0.095(3) Uani 1 1 d . . .
H99A H 0.2240 0.6755 0.4335 0.113 Uiso 1 1 calc R . .
C100 C 0.4506(7) 0.8464(6) 0.3957(4) 0.074(2) Uani 1 1 d . . .
C101 C 0.4488(9) 0.8151(6) 0.4542(5) 0.095(3) Uani 1 1 d . . .
H10A H 0.3836 0.8326 0.4773 0.114 Uiso 1 1 calc R . .
C102 C 0.5426(15) 0.7575(9) 0.4803(6) 0.135(4) Uani 1 1 d . . .
H10B H 0.5393 0.7334 0.5195 0.162 Uiso 1 1 calc R . .
C103 C 0.6459(15) 0.7363(10) 0.4441(10) 0.152(6) Uani 1 1 d . . .
H10D H 0.7092 0.6964 0.4594 0.183 Uiso 1 1 calc R . .
C104 C 0.6503(12) 0.7742(12) 0.3883(9) 0.153(5) Uani 1 1 d . . .
H10E H 0.7191 0.7649 0.3663 0.184 Uiso 1 1 calc R . .
C105 C 0.5523(9) 0.8262(9) 0.3651(5) 0.123(4) Uani 1 1 d . . .
H10F H 0.5545 0.8497 0.3257 0.148 Uiso 1 1 calc R . .
C106 C 0.1719(10) 1.0759(5) 0.3134(4) 0.088(3) Uani 1 1 d . . .
C107 C 0.2575(13) 1.1435(7) 0.3395(6) 0.125(4) Uani 1 1 d . . .
H10G H 0.3332 1.1504 0.3234 0.150 Uiso 1 1 calc R . .
C108 C 0.229(2) 1.2028(8) 0.3916(6) 0.145(6) Uani 1 1 d . . .
H10H H 0.2892 1.2462 0.4109 0.174 Uiso 1 1 calc R . .
C109 C 0.118(2) 1.1995(11) 0.4147(7) 0.149(6) Uani 1 1 d . . .
C110 C 0.0328(15) 1.1335(9) 0.3848(6) 0.134(4) Uani 1 1 d . . .
H11B H -0.0445 1.1288 0.3998 0.161 Uiso 1 1 calc R . .
C111 C 0.0548(12) 1.0760(7) 0.3358(5) 0.102(3) Uani 1 1 d . . .
H11C H -0.0084 1.0352 0.3160 0.122 Uiso 1 1 calc R . .
C112 C 0.101(2) 1.2660(9) 0.4719(6) 0.236(11) Uani 1 1 d . . .
H11D H 0.1752 1.3040 0.4839 0.354 Uiso 1 1 calc R . .
H11E H 0.0853 1.2297 0.5065 0.354 Uiso 1 1 calc R . .
H11F H 0.0307 1.3061 0.4615 0.354 Uiso 1 1 calc R . .
C113 C -0.1826(10) 0.9390(8) 0.2041(5) 0.112(3) Uani 1 1 d . . .
H11G H -0.1380 1.0000 0.2117 0.135 Uiso 1 1 calc R . .
C114 C -0.2712(13) 0.9355(13) 0.2514(7) 0.181(7) Uani 1 1 d . . .
H11H H -0.2260 0.9428 0.2932 0.272 Uiso 1 1 calc R . .
H11I H -0.3151 0.8758 0.2457 0.272 Uiso 1 1 calc R . .
H11J H -0.3304 0.9856 0.2460 0.272 Uiso 1 1 calc R . .
C115 C -0.2373(12) 0.9299(8) 0.1377(5) 0.129(4) Uani 1 1 d . . .
H11K H -0.1724 0.9363 0.1111 0.193 Uiso 1 1 calc R . .
H11L H -0.2981 0.9784 0.1301 0.193 Uiso 1 1 calc R . .
H11M H -0.2774 0.8690 0.1282 0.193 Uiso 1 1 calc R . .
C116 C 0.1279(19) 0.8488(15) 0.0779(7) 0.203(9) Uani 1 1 d . . .
H11T H 0.1028 0.9139 0.0877 0.243 Uiso 1 1 calc R . .
C117 C 0.2547(15) 0.8751(16) 0.0798(8) 0.208(8) Uani 1 1 d . . .
H11N H 0.2683 0.8981 0.0399 0.312 Uiso 1 1 calc R . .
H11O H 0.3065 0.8213 0.0877 0.312 Uiso 1 1 calc R . .
H11P H 0.2760 0.9240 0.1129 0.312 Uiso 1 1 calc R . .
C118 C 0.038(2) 0.8366(17) 0.0268(8) 0.240(10) Uani 1 1 d . . .
H11Q H 0.0680 0.8627 -0.0090 0.360 Uiso 1 1 calc R . .
H11R H -0.0366 0.8680 0.0361 0.360 Uiso 1 1 calc R . .
H11S H 0.0209 0.7703 0.0172 0.360 Uiso 1 1 calc R . .
C121 C 0.9901(14) -0.4405(13) 0.6831(6) 0.231(9) Uiso 1 1 d G . .
C122 C 0.9260(13) -0.3622(10) 0.6611(7) 0.185(6) Uiso 1 1 d G . .
H12B H 0.9167 -0.3098 0.6888 0.222 Uiso 1 1 calc R . .
C123 C 0.8757(14) -0.3623(10) 0.5979(7) 0.239(9) Uiso 1 1 d G . .
H12C H 0.8328 -0.3098 0.5832 0.287 Uiso 1 1 calc R . .
C124 C 0.8897(15) -0.4406(13) 0.5565(5) 0.237(9) Uiso 1 1 d G . .
H12D H 0.8560 -0.4407 0.5141 0.284 Uiso 1 1 calc R . .
C125 C 0.9538(16) -0.5189(10) 0.5784(8) 0.253(9) Uiso 1 1 d G . .
H12E H 0.9631 -0.5714 0.5507 0.304 Uiso 1 1 calc R . .
C126 C 1.0041(16) -0.5189(10) 0.6417(9) 0.261(10) Uiso 1 1 d G . .
H12F H 1.0470 -0.5713 0.6563 0.313 Uiso 1 1 calc R . .
C127 C 1.029(3) -0.432(2) 0.7446(15) 0.346(16) Uiso 1 1 d . . .
H12G H 1.0067 -0.3711 0.7620 0.519 Uiso 1 1 calc R . .
H12H H 1.1187 -0.4382 0.7514 0.519 Uiso 1 1 calc R . .
H12I H 0.9905 -0.4805 0.7651 0.519 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O5 1.762(5) . ?
Ti1 O4 1.780(6) . ?
Ti1 O31 1.961(4) . ?
Ti1 N1 2.068(5) . ?
Ti1 O1 2.077(4) . ?
Ti1 O2 2.489(5) . ?
Ti1 S1 2.872(2) . ?
Ti1 Ti2 3.2659(16) . ?
Ti2 O34 1.721(6) . ?
Ti2 O35 1.745(5) . ?
Ti2 O1 2.026(4) . ?
Ti2 O31 2.032(4) . ?
Ti2 N31 2.105(6) . ?
S1 O3 1.433(5) . ?
S1 O2 1.443(5) . ?
S1 N1 1.586(5) . ?
S1 C16 1.764(8) . ?
S31 O32 1.439(6) . ?
S31 O33 1.445(6) . ?
S31 N31 1.597(6) . ?
S31 C46 1.758(9) . ?
O1 C1 1.437(7) . ?
O4 C23 1.314(18) . ?
O4 C24 1.87(4) . ?
O5 C26 1.398(10) . ?
O31 C31 1.440(7) . ?
O34 C53 1.392(12) . ?
O35 C56 1.401(9) . ?
N1 C2 1.504(8) . ?
N31 C32 1.490(8) . ?
C1 C4 1.503(10) . ?
C1 C2 1.543(9) . ?
C2 C3 1.537(10) . ?
C3 C10 1.508(9) . ?
C4 C5 1.335(12) . ?
C4 C9 1.397(12) . ?
C5 C6 1.442(17) . ?
C6 C7 1.48(2) . ?
C7 C8 1.21(3) . ?
C8 C9 1.343(18) . ?
C10 C11 1.352(9) . ?
C10 C15 1.373(10) . ?
C11 C12 1.368(11) . ?
C12 C13 1.366(12) . ?
C13 C14 1.332(11) . ?
C14 C15 1.394(11) . ?
C16 C21 1.366(11) . ?
C16 C17 1.378(12) . ?
C17 C18 1.384(13) . ?
C18 C19 1.372(15) . ?
C19 C20 1.382(15) . ?
C19 C22 1.546(14) . ?
C20 C21 1.348(13) . ?
C23 C24 1.20(3) . ?
C23 C25 1.37(3) . ?
C26 C27 1.320(18) . ?
C26 C28 1.440(17) . ?
C31 C34 1.511(10) . ?
C31 C32 1.517(10) . ?
C32 C33 1.548(9) . ?
C33 C40 1.475(11) . ?
C34 C35 1.351(10) . ?
C34 C39 1.401(10) . ?
C35 C36 1.341(13) . ?
C36 C37 1.334(15) . ?
C37 C38 1.392(15) . ?
C38 C39 1.380(12) . ?
C40 C45 1.353(12) . ?
C40 C41 1.374(13) . ?
C41 C42 1.411(17) . ?
C42 C43 1.34(2) . ?
C43 C44 1.38(2) . ?
C44 C45 1.436(18) . ?
C46 C51 1.368(12) . ?
C46 C47 1.371(14) . ?
C47 C48 1.377(14) . ?
C48 C49 1.338(17) . ?
C49 C50 1.425(19) . ?
C49 C52 1.556(16) . ?
C50 C51 1.384(16) . ?
C53 C55 1.404(18) . ?
C53 C54 1.43(2) . ?
C56 C57 1.433(16) . ?
C56 C58 1.484(13) . ?
Ti3 O65 1.763(5) . ?
Ti3 O64 1.772(6) . ?
Ti3 O91 1.962(4) . ?
Ti3 O61 2.066(4) . ?
Ti3 N61 2.078(5) . ?
Ti3 O62 2.490(5) . ?
Ti3 S61 2.878(2) . ?
Ti3 Ti4 3.2627(16) . ?
Ti4 O95 1.728(6) . ?
Ti4 O94 1.748(5) . ?
Ti4 O91 2.022(4) . ?
Ti4 O61 2.023(4) . ?
Ti4 N91 2.108(6) . ?
S61 O63 1.425(5) . ?
S61 O62 1.444(5) . ?
S61 N61 1.585(5) . ?
S61 C76 1.761(8) . ?
S91 O93 1.425(6) . ?
S91 O92 1.452(6) . ?
S91 N91 1.592(6) . ?
S91 C106 1.780(10) . ?
O61 C61 1.409(7) . ?
O64 C83 1.218(16) . ?
O65 C86 1.419(11) . ?
O91 C91 1.443(7) . ?
O94 C113 1.450(10) . ?
O95 C116 1.378(14) . ?
N61 C62 1.461(8) . ?
N91 C92 1.484(9) . ?
C61 C64 1.524(10) . ?
C61 C62 1.570(9) . ?
C62 C63 1.544(9) . ?
C63 C70 1.515(10) . ?
C64 C65 1.362(12) . ?
C64 C69 1.404(12) . ?
C65 C66 1.329(17) . ?
C66 C67 1.26(3) . ?
C67 C68 1.46(3) . ?
C68 C69 1.47(2) . ?
C70 C75 1.349(11) . ?
C70 C71 1.364(9) . ?
C71 C72 1.396(11) . ?
C72 C73 1.340(12) . ?
C73 C74 1.377(12) . ?
C74 C75 1.373(11) . ?
C76 C81 1.363(11) . ?
C76 C77 1.379(12) . ?
C77 C78 1.345(13) . ?
C78 C79 1.396(14) . ?
C79 C80 1.354(15) . ?
C79 C82 1.538(14) . ?
C80 C81 1.361(13) . ?
C83 C84 1.25(3) . ?
C83 C85 1.57(4) . ?
C86 C87 1.345(18) . ?
C86 C88 1.41(2) . ?
C91 C94 1.501(10) . ?
C91 C92 1.524(10) . ?
C92 C93 1.525(10) . ?
C93 C100 1.530(11) . ?
C94 C99 1.372(11) . ?
C94 C95 1.390(11) . ?
C95 C96 1.371(12) . ?
C96 C97 1.307(15) . ?
C97 C98 1.389(16) . ?
C98 C99 1.388(14) . ?
C100 C101 1.357(12) . ?
C100 C105 1.364(12) . ?
C101 C102 1.390(16) . ?
C102 C103 1.45(2) . ?
C103 C104 1.35(2) . ?
C104 C105 1.352(17) . ?
C106 C107 1.364(13) . ?
C106 C111 1.401(14) . ?
C107 C108 1.411(19) . ?
C108 C109 1.34(2) . ?
C109 C110 1.37(2) . ?
C109 C112 1.520(19) . ?
C110 C111 1.325(14) . ?
C113 C115 1.461(13) . ?
C113 C114 1.475(16) . ?
C116 C118 1.36(2) . ?
C116 C117 1.41(2) . ?
C121 C127 1.32(3) . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
