#------------------------------------------------------------------------------
#$Date: 2018-09-01 01:31:19 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/08/4300818.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_4300818
loop_
_publ_author_name
'Fortner, Kevin C.'
'Bigi, Julian P.'
'Brown, Seth N.'
_publ_section_title
;
 Six-Coordinate Titanium Complexes of a Tripodal Aminetris(phenoxide)
 Ligand: Synthesis, Structure, and Dynamics
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2803
_journal_page_last               2814
_journal_paper_doi               10.1021/ic048403d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'{[N(CH2C6H2-t-Bu2O)3]Ti(O2P[OCH2Ph]2)}2 . 4 CH2Cl2'
_chemical_formula_sum            'C122 H168 Cl8 N2 O14 P2 Ti2'
_chemical_formula_weight         2327.92
_chemical_name_common
;
Bis[Nitrilotris(3,5-di-tert-butyl-2-cresolato)]di(mu-dibenzylphosphato)
dititanium(IV) tetrakis(dichloromethane) solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.0249(18)
_cell_length_b                   13.5399(9)
_cell_length_c                   34.491(2)
_cell_measurement_reflns_used    7034
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.36
_cell_volume                     12360.3(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            64921
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82481
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'empirical using SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         15322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0966
_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)+(0.1285P)²+73.5153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2617
_refine_ls_wR_factor_ref         0.2758
_reflns_number_gt                12120
_reflns_number_total             15322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048403dsi20041112_054527_5.cif
_cod_data_source_block           tiphos
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        12360.2(14)
_cod_database_code               4300818
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Ti Ti 0.04637(2) 1.05009(5) 0.073466(17) 0.02112(16) Uani 1 1 d . . .
P P 0.03489(3) 0.85480(6) 0.00957(2) 0.02110(19) Uani 1 1 d . . .
O1 O -0.01360(9) 1.01322(18) 0.08917(7) 0.0215(5) Uani 1 1 d . . .
O2 O 0.08264(9) 0.99422(18) 0.12026(7) 0.0218(5) Uani 1 1 d . . .
O3 O 0.10285(9) 1.1161(2) 0.06224(7) 0.0244(5) Uani 1 1 d . . .
O4 O 0.04770(11) 0.9344(3) 0.03931(10) 0.0547(11) Uani 1 1 d . B .
O5 O 0.00266(12) 1.1202(3) 0.02572(9) 0.0567(11) Uani 1 1 d . . .
O6 O 0.08402(14) 0.8150(2) -0.00253(10) 0.0498(9) Uani 1 1 d . B .
N N 0.04127(11) 1.1878(2) 0.10887(9) 0.0227(6) Uani 1 1 d . . .
C10 C -0.01169(13) 1.2060(3) 0.11421(11) 0.0270(7) Uani 1 1 d . . .
H10A H -0.0338 1.2147 0.0878 0.032 Uiso 1 1 calc R . .
H10B H -0.0123 1.2686 0.1290 0.032 Uiso 1 1 calc R . .
C11 C -0.03325(13) 1.1251(3) 0.13580(11) 0.0259(7) Uani 1 1 d . . .
C12 C -0.03464(12) 1.0295(3) 0.12101(10) 0.0223(6) Uani 1 1 d . . .
C13 C -0.05917(13) 0.9531(3) 0.13797(10) 0.0245(7) Uani 1 1 d . . .
C14 C -0.08036(15) 0.9792(3) 0.17041(11) 0.0324(8) Uani 1 1 d . . .
H14 H -0.0972 0.9291 0.1821 0.039 Uiso 1 1 calc R . .
C15 C -0.07835(17) 1.0736(3) 0.18663(13) 0.0376(9) Uani 1 1 d . A .
C16 C -0.05423(16) 1.1467(3) 0.16866(12) 0.0344(9) Uani 1 1 d . . .
H16 H -0.0521 1.2120 0.1789 0.041 Uiso 1 1 calc R . .
C20 C 0.07434(13) 1.1822(3) 0.14962(10) 0.0234(7) Uani 1 1 d . . .
H20A H 0.0547 1.1491 0.1672 0.028 Uiso 1 1 calc R . .
H20B H 0.0809 1.2506 0.1595 0.028 Uiso 1 1 calc R . .
C21 C 0.12474(13) 1.1301(3) 0.15430(9) 0.0219(6) Uani 1 1 d . . .
C22 C 0.12546(12) 1.0309(3) 0.14330(9) 0.0207(6) Uani 1 1 d . . .
C23 C 0.16859(13) 0.9718(3) 0.15665(10) 0.0241(7) Uani 1 1 d . . .
C24 C 0.21149(13) 1.0212(3) 0.17700(10) 0.0271(7) Uani 1 1 d . . .
H24 H 0.2413 0.9836 0.1859 0.033 Uiso 1 1 calc R . .
C25 C 0.21329(14) 1.1225(3) 0.18517(10) 0.0275(7) Uani 1 1 d . . .
C26 C 0.16899(14) 1.1756(3) 0.17449(10) 0.0263(7) Uani 1 1 d . . .
H26 H 0.1686 1.2438 0.1809 0.032 Uiso 1 1 calc R . .
C30 C 0.05548(14) 1.2770(3) 0.08776(11) 0.0278(7) Uani 1 1 d . . .
H30A H 0.0476 1.3369 0.1018 0.033 Uiso 1 1 calc R . .
H30B H 0.0344 1.2787 0.0607 0.033 Uiso 1 1 calc R . .
C31 C 0.11015(13) 1.2803(3) 0.08478(11) 0.0261(7) Uani 1 1 d . . .
C32 C 0.13166(13) 1.1978(3) 0.07043(10) 0.0233(7) Uani 1 1 d . . .
C33 C 0.18227(13) 1.2025(3) 0.06516(10) 0.0234(7) Uani 1 1 d . . .
C34 C 0.20874(14) 1.2906(3) 0.07616(11) 0.0279(7) Uani 1 1 d . . .
H34 H 0.2428 1.2943 0.0730 0.034 Uiso 1 1 calc R . .
C35 C 0.18828(14) 1.3734(3) 0.09156(12) 0.0309(8) Uani 1 1 d . . .
C36 C 0.13797(15) 1.3657(3) 0.09543(13) 0.0317(8) Uani 1 1 d . . .
H36 H 0.1224 1.4202 0.1056 0.038 Uiso 1 1 calc R . .
C110 C -0.06251(13) 0.8472(3) 0.12160(10) 0.0245(7) Uani 1 1 d . . .
C111 C -0.08709(14) 0.8479(3) 0.07757(11) 0.0301(8) Uani 1 1 d . . .
H11A H -0.0675 0.8904 0.0633 0.045 Uiso 1 1 calc R . .
H11B H -0.1217 0.8731 0.0742 0.045 Uiso 1 1 calc R . .
H11C H -0.0878 0.7805 0.0671 0.045 Uiso 1 1 calc R . .
C112 C -0.00920(15) 0.8033(3) 0.12765(13) 0.0346(8) Uani 1 1 d . . .
H11D H 0.0121 0.8456 0.1148 0.052 Uiso 1 1 calc R . .
H11E H -0.0109 0.7370 0.1160 0.052 Uiso 1 1 calc R . .
H11F H 0.0053 0.7991 0.1560 0.052 Uiso 1 1 calc R . .
C113 C -0.09502(16) 0.7797(3) 0.14213(13) 0.0337(8) Uani 1 1 d . . .
H11G H -0.0959 0.7132 0.1308 0.051 Uiso 1 1 calc R . .
H11H H -0.1294 0.8061 0.1382 0.051 Uiso 1 1 calc R . .
H11I H -0.0804 0.7767 0.1705 0.051 Uiso 1 1 calc R . .
C120 C -0.1018(2) 1.0935(4) 0.22299(15) 0.0518(14) Uani 1 1 d . . .
C121 C -0.1563(2) 1.0658(7) 0.2143(2) 0.0530(19) Uani 0.747(7) 1 d P A 1
H12A H -0.1600 0.9986 0.2035 0.079 Uiso 0.747(7) 1 calc PR A 1
H12B H -0.1752 1.1119 0.1949 0.079 Uiso 0.747(7) 1 calc PR A 1
H12C H -0.1694 1.0684 0.2388 0.079 Uiso 0.747(7) 1 calc PR A 1
C122 C -0.0925(3) 1.1950(5) 0.2395(2) 0.0435(15) Uani 0.747(7) 1 d P A 1
H12D H -0.0562 1.2091 0.2446 0.065 Uiso 0.747(7) 1 calc PR A 1
H12E H -0.1048 1.1998 0.2643 0.065 Uiso 0.747(7) 1 calc PR A 1
H12F H -0.1104 1.2430 0.2204 0.065 Uiso 0.747(7) 1 calc PR A 1
C123 C -0.0750(2) 1.0204(5) 0.25877(16) 0.0409(13) Uani 0.747(7) 1 d P A 1
H12G H -0.0798 0.9516 0.2501 0.061 Uiso 0.747(7) 1 calc PR A 1
H12H H -0.0903 1.0308 0.2819 0.061 Uiso 0.747(7) 1 calc PR A 1
H12I H -0.0388 1.0351 0.2658 0.061 Uiso 0.747(7) 1 calc PR A 1
C124 C -0.0742(9) 1.169(2) 0.2457(7) 0.0530(19) Uani 0.253(7) 1 d P A 2
H12J H -0.0539 1.2044 0.2296 0.079 Uiso 0.253(7) 1 calc PR A 2
H12K H -0.0519 1.1406 0.2689 0.079 Uiso 0.253(7) 1 calc PR A 2
H12L H -0.0977 1.2156 0.2543 0.079 Uiso 0.253(7) 1 calc PR A 2
C125 C -0.1336(8) 1.0252(15) 0.2337(6) 0.0435(15) Uani 0.253(7) 1 d P A 2
H12M H -0.1467 0.9824 0.2110 0.065 Uiso 0.253(7) 1 calc PR A 2
H12N H -0.1617 1.0589 0.2421 0.065 Uiso 0.253(7) 1 calc PR A 2
H12O H -0.1151 0.9852 0.2556 0.065 Uiso 0.253(7) 1 calc PR A 2
C126 C -0.1560(7) 1.1872(14) 0.2003(5) 0.0409(13) Uani 0.253(7) 1 d P A 2
H12P H -0.1411 1.2457 0.1904 0.061 Uiso 0.253(7) 1 calc PR A 2
H12Q H -0.1743 1.2071 0.2208 0.061 Uiso 0.253(7) 1 calc PR A 2
H12R H -0.1794 1.1554 0.1785 0.061 Uiso 0.253(7) 1 calc PR A 2
C210 C 0.16694(14) 0.8585(3) 0.15291(11) 0.0278(7) Uani 1 1 d . . .
C211 C 0.21853(16) 0.8113(3) 0.16935(14) 0.0398(10) Uani 1 1 d . . .
H21A H 0.2307 0.8331 0.1967 0.060 Uiso 1 1 calc R . .
H21B H 0.2427 0.8313 0.1531 0.060 Uiso 1 1 calc R . .
H21C H 0.2151 0.7392 0.1688 0.060 Uiso 1 1 calc R . .
C212 C 0.12992(15) 0.8201(3) 0.17806(12) 0.0318(8) Uani 1 1 d . . .
H21D H 0.1407 0.8431 0.2054 0.048 Uiso 1 1 calc R . .
H21E H 0.1296 0.7478 0.1776 0.048 Uiso 1 1 calc R . .
H21F H 0.0959 0.8451 0.1672 0.048 Uiso 1 1 calc R . .
C213 C 0.14951(16) 0.8216(3) 0.10995(12) 0.0329(8) Uani 1 1 d . . .
H21G H 0.1164 0.8498 0.0986 0.049 Uiso 1 1 calc R . .
H21H H 0.1471 0.7494 0.1099 0.049 Uiso 1 1 calc R . .
H21I H 0.1740 0.8421 0.0941 0.049 Uiso 1 1 calc R . .
C220 C 0.26393(15) 1.1693(4) 0.20550(11) 0.0372(9) Uani 1 1 d . . .
C221 C 0.30230(19) 1.1553(6) 0.17871(16) 0.0635(17) Uani 1 1 d . . .
H22A H 0.3067 1.0846 0.1743 0.095 Uiso 1 1 calc R . .
H22B H 0.3348 1.1841 0.1915 0.095 Uiso 1 1 calc R . .
H22C H 0.2899 1.1881 0.1533 0.095 Uiso 1 1 calc R . .
C222 C 0.28319(17) 1.1215(4) 0.24560(12) 0.0422(10) Uani 1 1 d . . .
H22D H 0.2872 1.0503 0.2421 0.063 Uiso 1 1 calc R . .
H22E H 0.2589 1.1331 0.2627 0.063 Uiso 1 1 calc R . .
H22F H 0.3159 1.1504 0.2578 0.063 Uiso 1 1 calc R . .
C223 C 0.2584(2) 1.2797(4) 0.21172(16) 0.0554(14) Uani 1 1 d . . .
H22G H 0.2459 1.3117 0.1861 0.083 Uiso 1 1 calc R . .
H22H H 0.2913 1.3076 0.2239 0.083 Uiso 1 1 calc R . .
H22I H 0.2344 1.2908 0.2291 0.083 Uiso 1 1 calc R . .
C310 C 0.20692(13) 1.1183(3) 0.04598(10) 0.0241(7) Uani 1 1 d . . .
C311 C 0.17842(14) 1.1099(4) 0.00278(11) 0.0341(9) Uani 1 1 d . . .
H31A H 0.1933 1.0569 -0.0105 0.051 Uiso 1 1 calc R . .
H31B H 0.1810 1.1725 -0.0109 0.051 Uiso 1 1 calc R . .
H31C H 0.1428 1.0949 0.0022 0.051 Uiso 1 1 calc R . .
C312 C 0.26285(14) 1.1373(3) 0.04578(12) 0.0308(8) Uani 1 1 d . . .
H31D H 0.2766 1.0813 0.0333 0.046 Uiso 1 1 calc R . .
H31E H 0.2816 1.1449 0.0731 0.046 Uiso 1 1 calc R . .
H31F H 0.2660 1.1977 0.0308 0.046 Uiso 1 1 calc R . .
C313 C 0.20391(14) 1.0204(3) 0.06769(12) 0.0299(8) Uani 1 1 d . . .
H31G H 0.2201 0.9682 0.0550 0.045 Uiso 1 1 calc R . .
H31H H 0.1684 1.0033 0.0665 0.045 Uiso 1 1 calc R . .
H31I H 0.2213 1.0272 0.0954 0.045 Uiso 1 1 calc R . .
C320 C 0.21852(16) 1.4693(3) 0.10126(15) 0.0382(9) Uani 1 1 d . . .
C321 C 0.2057(2) 1.5200(4) 0.1377(2) 0.0576(15) Uani 1 1 d . . .
H32A H 0.2254 1.5810 0.1433 0.086 Uiso 1 1 calc R . .
H32B H 0.2139 1.4757 0.1606 0.086 Uiso 1 1 calc R . .
H32C H 0.1695 1.5358 0.1327 0.086 Uiso 1 1 calc R . .
C322 C 0.2052(2) 1.5384(4) 0.0655(2) 0.0612(16) Uani 1 1 d . . .
H32D H 0.2243 1.6000 0.0711 0.092 Uiso 1 1 calc R . .
H32E H 0.1689 1.5529 0.0603 0.092 Uiso 1 1 calc R . .
H32F H 0.2138 1.5064 0.0422 0.092 Uiso 1 1 calc R . .
C323 C 0.27568(17) 1.4504(3) 0.11012(15) 0.0408(10) Uani 1 1 d . . .
H32G H 0.2937 1.5132 0.1159 0.061 Uiso 1 1 calc R . .
H32H H 0.2854 1.4195 0.0871 0.061 Uiso 1 1 calc R . .
H32I H 0.2845 1.4064 0.1330 0.061 Uiso 1 1 calc R . .
C40 C 0.11511(14) 0.8779(3) -0.02026(15) 0.0360(9) Uani 1 1 d . . .
H40A H 0.1361 0.9199 0.0001 0.043 Uiso 1 1 calc R B .
H40B H 0.0940 0.9214 -0.0400 0.043 Uiso 1 1 calc R . .
C41 C 0.14832(15) 0.8137(3) -0.04009(16) 0.0413(11) Uani 1 1 d . B .
C42 C 0.15161(16) 0.8301(3) -0.07902(16) 0.0421(10) Uani 1 1 d . . .
H42 H 0.1332 0.8828 -0.0933 0.050 Uiso 1 1 calc R B .
C43 C 0.1817(2) 0.7699(4) -0.0974(2) 0.0587(15) Uani 1 1 d . B .
H43 H 0.1835 0.7809 -0.1243 0.070 Uiso 1 1 calc R . .
C44 C 0.2088(3) 0.6943(4) -0.0763(2) 0.079(2) Uani 1 1 d . . .
H44 H 0.2294 0.6530 -0.0888 0.094 Uiso 1 1 calc R B .
C45 C 0.2064(3) 0.6781(5) -0.0375(2) 0.087(3) Uani 1 1 d . B .
H45 H 0.2251 0.6256 -0.0232 0.105 Uiso 1 1 calc R . .
C46 C 0.1762(2) 0.7387(4) -0.0187(2) 0.0653(18) Uani 1 1 d . . .
H46 H 0.1750 0.7284 0.0083 0.078 Uiso 1 1 calc R B .
O7 O 0.0259(2) 0.7700(3) 0.03699(16) 0.0271(10) Uani 0.583(3) 1 d P B 1
C50 C 0.0325(3) 0.6672(5) 0.0277(3) 0.0341(14) Uani 0.583(3) 1 d P B 1
H50A H 0.0604 0.6385 0.0476 0.041 Uiso 0.583(3) 1 calc PR B 1
H50B H 0.0415 0.6620 0.0014 0.041 Uiso 0.583(3) 1 calc PR B 1
C51 C -0.01526(14) 0.6113(3) 0.02777(18) 0.0346(12) Uani 0.583(3) 1 d PG B 1
C52 C -0.01168(17) 0.5130(4) 0.0401(2) 0.057(2) Uani 0.583(3) 1 d PG B 1
H52 H 0.0201 0.4848 0.0516 0.068 Uiso 0.583(3) 1 calc PR B 1
C53 C -0.0566(2) 0.4561(3) 0.0351(2) 0.073(3) Uani 0.583(3) 1 d PG B 1
H53 H -0.0557 0.3873 0.0406 0.087 Uiso 0.583(3) 1 calc PR B 1
C54 C -0.10037(17) 0.5035(4) 0.0223(2) 0.064(2) Uani 0.583(3) 1 d PG B 1
H54 H -0.1302 0.4675 0.0235 0.077 Uiso 0.583(3) 1 calc PR B 1
C55 C -0.10725(14) 0.5980(4) 0.00769(19) 0.0501(17) Uani 0.583(3) 1 d PG B 1
H55 H -0.1395 0.6246 -0.0034 0.060 Uiso 0.583(3) 1 calc PR B 1
C56 C -0.06286(17) 0.6506(3) 0.01065(16) 0.0350(12) Uani 0.583(3) 1 d PG B 1
H56 H -0.0645 0.7161 0.0007 0.042 Uiso 0.583(3) 1 calc PR B 1
O71 O 0.0027(2) 0.7574(4) 0.01934(19) 0.0191(11) Uani 0.417(3) 1 d P B 2
C60 C 0.0292(4) 0.6866(7) 0.0485(4) 0.0341(14) Uani 0.417(3) 1 d P B 2
H60A H 0.0444 0.7215 0.0733 0.041 Uiso 0.417(3) 1 calc PR B 2
H60B H 0.0567 0.6542 0.0381 0.041 Uiso 0.417(3) 1 calc PR B 2
C61 C -0.0077(2) 0.6103(5) 0.0568(2) 0.0346(12) Uani 0.417(3) 1 d PG B 2
C62 C 0.0017(2) 0.5509(6) 0.0901(2) 0.057(2) Uani 0.417(3) 1 d PG B 2
H62 H 0.0340 0.5564 0.1070 0.068 Uiso 0.417(3) 1 calc PR B 2
C63 C -0.0296(3) 0.4884(6) 0.1002(2) 0.073(3) Uani 0.417(3) 1 d PG B 2
H63 H -0.0227 0.4576 0.1255 0.087 Uiso 0.417(3) 1 calc PR B 2
C64 C -0.0726(3) 0.4685(6) 0.0734(3) 0.064(2) Uani 0.417(3) 1 d PG B 2
H64 H -0.0931 0.4136 0.0770 0.077 Uiso 0.417(3) 1 calc PR B 2
C65 C -0.0851(2) 0.5245(6) 0.0435(2) 0.0501(17) Uani 0.417(3) 1 d PG B 2
H65 H -0.1187 0.5151 0.0293 0.060 Uiso 0.417(3) 1 calc PR B 2
C66 C -0.0583(3) 0.5975(5) 0.02766(18) 0.0350(12) Uani 0.417(3) 1 d PG B 2
H66 H -0.0693 0.6324 0.0035 0.042 Uiso 0.417(3) 1 calc PR B 2
C1 C 0.0000 0.8087(14) 0.2500 0.122(6) Uani 1 2 d S . .
H1A H -0.0099 0.8511 0.2263 0.147 Uiso 0.50 1 calc PR . .
H1B H 0.0099 0.8511 0.2737 0.147 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.05273(15) 0.7223(3) 0.24444(9) 0.1412(11) Uani 1 1 d . . .
C2 C 0.1296(8) 0.5741(9) -0.1626(7) 0.115(10) Uani 0.50 1 d P . .
H2A H 0.1629 0.5432 -0.1523 0.138 Uiso 0.50 1 calc PR . .
H2B H 0.1316 0.6427 -0.1722 0.138 Uiso 0.50 1 calc PR . .
Cl21 Cl 0.0999(12) 0.5576(16) -0.1476(12) 0.59(4) Uani 0.50 1 d P . .
Cl22 Cl 0.089(2) 0.509(4) -0.1855(17) 0.79(5) Uani 0.50 1 d P . .
C3 C 0.0405(18) 0.473(2) 0.1898(17) 0.31(3) Uani 0.583(3) 1 d P B 1
H3A H 0.0342 0.4418 0.1633 0.376 Uiso 0.583(3) 1 calc PR B 1
H3B H 0.0319 0.5436 0.1841 0.376 Uiso 0.583(3) 1 calc PR B 1
Cl31 Cl -0.0274(6) 0.4260(7) 0.2097(3) 0.283(8) Uani 0.583(3) 1 d P . 1
Cl32 Cl 0.0975(9) 0.4799(17) 0.1976(9) 0.65(3) Uani 0.583(3) 1 d P B 1
C4 C 0.0975(9) 0.4799(17) 0.1976(9) 0.65(3) Uani 0.417(3) 1 d P B 2
H4A H 0.1228 0.5336 0.1999 0.784 Uiso 0.417(3) 1 calc PR B 2
H4B H 0.0811 0.4873 0.2206 0.784 Uiso 0.417(3) 1 calc PR B 2
Cl41 Cl 0.1086(2) 0.4460(4) 0.20039(17) 0.0874(16) Uani 0.417(3) 1 d P B 2
Cl42 Cl 0.0328(4) 0.5232(5) 0.14040(17) 0.136(3) Uani 0.417(3) 1 d P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
O2 Ti O3 93.69(11) . . ?
O2 Ti O1 88.63(10) . . ?
O3 Ti O1 166.52(11) . . ?
O2 Ti O4 97.19(15) . . ?
O3 Ti O4 98.15(12) . . ?
O1 Ti O4 94.73(12) . . ?
O2 Ti O5 174.00(14) . . ?
O3 Ti O5 88.53(12) . . ?
O1 Ti O5 87.94(11) . . ?
O4 Ti O5 88.00(18) . . ?
O2 Ti N 86.89(11) . . ?
O3 Ti N 81.88(11) . . ?
O1 Ti N 84.99(10) . . ?
O4 Ti N 175.90(15) . . ?
O5 Ti N 87.90(15) . . ?
O5 P O4 115.8(3) 5_575 . ?
O5 P O7 121.1(3) 5_575 . ?
O4 P O7 99.3(3) . . ?
O5 P O6 110.0(2) 5_575 . ?
O4 P O6 110.1(2) . . ?
O7 P O6 98.9(2) . . ?
O5 P O71 92.8(3) 5_575 . ?
O4 P O71 119.9(3) . . ?
O7 P O71 28.7(2) . . ?
O6 P O71 106.8(2) . . ?
C12 O1 Ti 136.0(2) . . ?
C22 O2 Ti 126.3(2) . . ?
C32 O3 Ti 143.8(2) . . ?
P O4 Ti 165.1(2) . . ?
P O5 Ti 165.1(3) 5_575 . ?
C40 O6 P 121.0(2) . . ?
C30 N C10 105.8(3) . . ?
C30 N C20 109.4(3) . . ?
C10 N C20 107.1(3) . . ?
C30 N Ti 110.8(2) . . ?
C10 N Ti 111.6(2) . . ?
C20 N Ti 112.0(2) . . ?
N C10 C11 114.5(3) . . ?
C12 C11 C16 120.5(3) . . ?
C12 C11 C10 118.7(3) . . ?
C16 C11 C10 120.6(3) . . ?
O1 C12 C11 117.7(3) . . ?
O1 C12 C13 121.6(3) . . ?
C11 C12 C13 120.6(3) . . ?
C14 C13 C12 116.5(3) . . ?
C14 C13 C110 121.7(3) . . ?
C12 C13 C110 121.8(3) . . ?
C15 C14 C13 124.3(4) . . ?
C14 C15 C16 117.1(3) . . ?
C14 C15 C120 120.0(4) . . ?
C16 C15 C120 122.9(4) . . ?
C11 C16 C15 120.9(4) . . ?
N C20 C21 118.3(3) . . ?
C22 C21 C26 120.1(3) . . ?
C22 C21 C20 118.8(3) . . ?
C26 C21 C20 120.5(3) . . ?
O2 C22 C21 117.0(3) . . ?
O2 C22 C23 122.2(3) . . ?
C21 C22 C23 120.8(3) . . ?
C24 C23 C22 116.0(3) . . ?
C24 C23 C210 121.7(3) . . ?
C22 C23 C210 122.0(3) . . ?
C23 C24 C25 124.2(3) . . ?
C26 C25 C24 117.6(3) . . ?
C26 C25 C220 123.3(4) . . ?
C24 C25 C220 119.1(4) . . ?
C25 C26 C21 120.7(3) . . ?
N C30 C31 114.2(3) . . ?
C36 C31 C32 121.3(3) . . ?
C36 C31 C30 119.6(3) . . ?
C32 C31 C30 119.1(3) . . ?
O3 C32 C31 117.8(3) . . ?
O3 C32 C33 122.8(3) . . ?
C31 C32 C33 119.4(3) . . ?
C34 C33 C32 117.2(3) . . ?
C34 C33 C310 120.4(3) . . ?
C32 C33 C310 122.4(3) . . ?
C35 C34 C33 124.3(3) . . ?
C36 C35 C34 116.3(4) . . ?
C36 C35 C320 121.8(4) . . ?
C34 C35 C320 121.8(3) . . ?
C31 C36 C35 121.5(4) . . ?
C111 C110 C112 110.2(3) . . ?
C111 C110 C113 106.7(3) . . ?
C112 C110 C113 108.4(3) . . ?
C111 C110 C13 109.9(3) . . ?
C112 C110 C13 109.2(3) . . ?
C113 C110 C13 112.5(3) . . ?
C125 C120 C124 129.5(13) . . ?
C125 C120 C122 126.2(8) . . ?
C124 C120 C122 24.0(11) . . ?
C125 C120 C121 39.8(10) . . ?
C124 C120 C121 133.3(10) . . ?
C122 C120 C121 113.1(6) . . ?
C125 C120 C15 119.1(8) . . ?
C124 C120 C15 108.8(9) . . ?
C122 C120 C15 114.1(4) . . ?
C121 C120 C15 110.2(4) . . ?
C125 C120 C123 65.9(11) . . ?
C124 C120 C123 85.3(14) . . ?
C122 C120 C123 104.8(5) . . ?
C121 C120 C123 105.6(5) . . ?
C15 C120 C123 108.5(4) . . ?
C125 C120 C126 94.9(12) . . ?
C124 C120 C126 91.1(14) . . ?
C122 C120 C126 67.2(7) . . ?
C121 C120 C126 57.3(7) . . ?
C15 C120 C126 100.6(6) . . ?
C123 C120 C126 150.3(6) . . ?
C211 C210 C23 112.1(3) . . ?
C211 C210 C212 107.2(3) . . ?
C23 C210 C212 107.5(3) . . ?
C211 C210 C213 107.3(3) . . ?
C23 C210 C213 113.7(3) . . ?
C212 C210 C213 108.9(3) . . ?
C222 C220 C223 108.3(4) . . ?
C222 C220 C221 110.3(4) . . ?
C223 C220 C221 107.7(4) . . ?
C222 C220 C25 110.4(3) . . ?
C223 C220 C25 111.4(4) . . ?
C221 C220 C25 108.7(3) . . ?
C313 C310 C312 107.3(3) . . ?
C313 C310 C33 111.2(3) . . ?
C312 C310 C33 113.0(3) . . ?
C313 C310 C311 110.1(3) . . ?
C312 C310 C311 108.0(3) . . ?
C33 C310 C311 107.2(3) . . ?
C322 C320 C321 109.4(5) . . ?
C322 C320 C323 109.0(4) . . ?
C321 C320 C323 107.3(4) . . ?
C322 C320 C35 108.3(4) . . ?
C321 C320 C35 111.0(4) . . ?
C323 C320 C35 111.8(3) . . ?
O6 C40 C41 107.9(3) . . ?
C42 C41 C46 120.0(4) . . ?
C42 C41 C40 120.6(4) . . ?
C46 C41 C40 119.4(5) . . ?
C41 C42 C43 120.5(5) . . ?
C44 C43 C42 119.5(6) . . ?
C45 C44 C43 120.5(5) . . ?
C44 C45 C46 120.3(5) . . ?
C41 C46 C45 119.1(6) . . ?
C50 O7 P 122.7(5) . . ?
O7 C50 C51 109.9(5) . . ?
C52 C51 C56 119.4 . . ?
C52 C51 C50 118.5(4) . . ?
C56 C51 C50 121.6(4) . . ?
C51 C52 C53 118.4 . . ?
C54 C53 C52 117.2 . . ?
C53 C54 C55 127.7 . . ?
C54 C55 C56 113.7 . . ?
C55 C56 C51 122.9 . . ?
C60 O71 P 117.2(6) . . ?
O71 C60 C61 109.1(8) . . ?
C62 C61 C60 122.7(6) . . ?
C62 C61 C66 117.9 . . ?
C60 C61 C66 119.4(6) . . ?
C63 C62 C61 125.8 . . ?
C63 C62 Cl42 78.9(5) . . ?
C61 C62 Cl42 152.8(5) . . ?
C62 C63 C64 117.5 . . ?
C62 C63 Cl42 62.0(4) . . ?
C64 C63 Cl42 177.6(5) . . ?
C65 C64 C63 119.0 . . ?
C64 C65 C66 131.7 . . ?
C65 C66 C61 106.6 . . ?
Cl1 C1 Cl1 103.2(9) . 2 ?
Cl21 C2 Cl22 66(3) . . ?
C2 Cl21 Cl22 72(3) . . ?
Cl21 Cl22 C2 42(3) . . ?
Cl21 Cl22 Cl31 101(3) . 5_565 ?
C2 Cl22 Cl31 116(3) . 5_565 ?
Cl32 C3 Cl31 149(4) . . ?
Cl22 Cl31 C3 116(2) 5_565 . ?
C62 Cl42 C63 39.1(2) . . ?
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
Ti O2 1.870(2) . ?
Ti O3 1.875(2) . ?
Ti O1 1.877(2) . ?
Ti O4 1.964(3) . ?
Ti O5 2.055(3) . ?
Ti N 2.249(3) . ?
P O5 1.458(3) 5_575 ?
P O4 1.480(3) . ?
P O7 1.538(4) . ?
P O6 1.565(3) . ?
P O71 1.652(6) . ?
O1 C12 1.353(4) . ?
O2 C22 1.359(4) . ?
O3 C32 1.349(4) . ?
O5 P 1.458(3) 5_575 ?
O6 C40 1.419(5) . ?
N C30 1.500(4) . ?
N C10 1.500(4) . ?
N C20 1.507(4) . ?
C10 C11 1.507(5) . ?
C11 C12 1.389(5) . ?
C11 C16 1.397(5) . ?
C12 C13 1.417(5) . ?
C13 C14 1.401(5) . ?
C13 C110 1.537(5) . ?
C14 C15 1.392(6) . ?
C15 C16 1.397(6) . ?
C15 C120 1.539(5) . ?
C20 C21 1.514(5) . ?
C21 C22 1.396(5) . ?
C21 C26 1.399(5) . ?
C22 C23 1.413(5) . ?
C23 C24 1.398(5) . ?
C23 C210 1.539(5) . ?
C24 C25 1.399(6) . ?
C25 C26 1.381(5) . ?
C25 C220 1.542(5) . ?
C30 C31 1.502(5) . ?
C31 C36 1.388(5) . ?
C31 C32 1.396(5) . ?
C32 C33 1.417(5) . ?
C33 C34 1.403(5) . ?
C33 C310 1.537(5) . ?
C34 C35 1.401(6) . ?
C35 C36 1.397(5) . ?
C35 C320 1.535(6) . ?
C110 C111 1.529(5) . ?
C110 C112 1.534(5) . ?
C110 C113 1.536(5) . ?
C120 C125 1.363(19) . ?
C120 C124 1.41(3) . ?
C120 C122 1.489(8) . ?
C120 C121 1.490(8) . ?
C120 C123 1.633(9) . ?
C120 C126 1.98(2) . ?
C210 C211 1.535(5) . ?
C210 C212 1.541(5) . ?
C210 C213 1.545(6) . ?
C220 C222 1.520(6) . ?
C220 C223 1.522(7) . ?
C220 C221 1.534(7) . ?
C310 C313 1.532(5) . ?
C310 C312 1.534(5) . ?
C310 C311 1.537(5) . ?
C320 C322 1.531(7) . ?
C320 C321 1.534(7) . ?
C320 C323 1.534(6) . ?
C40 C41 1.509(5) . ?
C41 C42 1.381(7) . ?
C41 C46 1.386(7) . ?
C42 C43 1.390(6) . ?
C43 C44 1.378(8) . ?
C44 C45 1.374(10) . ?
C45 C46 1.403(7) . ?
O7 C50 1.448(8) . ?
C50 C51 1.498(8) . ?
C51 C52 1.3946 . ?
C51 C56 1.4071 . ?
C52 C53 1.4184 . ?
C53 C54 1.3397 . ?
C54 C55 1.3741 . ?
C55 C56 1.3809 . ?
O71 C60 1.468(12) . ?
C60 C61 1.504(11) . ?
C61 C62 1.3830 . ?
C61 C66 1.5332 . ?
C62 C63 1.2917 . ?
C62 Cl42 1.808(9) . ?
C63 C64 1.3587 . ?
C63 Cl42 2.009(13) . ?
C64 C65 1.2689 . ?
C65 C66 1.4008 . ?
C1 Cl1 1.883(12) . ?
C1 Cl1 1.883(12) 2 ?
C2 Cl21 1.06(3) . ?
C2 Cl22 1.50(8) . ?
Cl21 Cl22 1.44(8) . ?
Cl22 Cl31 1.92(4) 5_565 ?
C3 Cl32 1.51(5) . ?
C3 Cl31 2.18(4) . ?
Cl31 Cl22 1.92(4) 5_565 ?
