#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:38:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179387 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/84/4328469.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_4328469
loop_
_publ_author_name
'Elisabeth Seikel'
'Benjamin Oelkers'
'Jörg Sundermeyer'
_publ_section_title
;
 Axial Functionalization of Sterically Hindered Titanium Phthalocyanines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2709
_journal_page_last               2717
_journal_paper_doi               10.1021/ic202749v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '2(C64 H72 Cl2 N8 Ti), 7(C H2 Cl2)'
_chemical_formula_sum            'C135 H158 Cl18 N16 Ti2'
_chemical_formula_weight         2738.62
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   28.953(4)
_cell_length_b                   28.953(4)
_cell_length_c                   28.953(4)
_cell_measurement_reflns_used    1460
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      1.66
_cell_volume                     24271(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1620
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            4563
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  1.2298
_exptl_absorpt_correction_T_min  0.8956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       plate
_exptl_crystal_F_000             8580
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.715
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4563
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.716
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0761P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                1603
_reflns_number_total             4563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202749v_si_003.cif
_cod_data_source_block           es-157
_cod_original_cell_volume        24270(6)
_cod_database_code               4328469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'y, z, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'z, x, y'
'-z, x, -y'
'-z, -x, y'
'z, -x, -y'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'z+1/2, x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-y, -z, -x'
'y, z, -x'
'-y, z, x'
'y, -z, x'
'-z, -x, -y'
'z, -x, y'
'z, x, -y'
'-z, x, y'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+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
C1 C 0.04022(14) 0.40665(14) 0.12087(14) 0.0374(10) Uani 1 1 d . . .
C2 C 0.09555(14) 0.46040(15) 0.12292(13) 0.0374(10) Uani 1 1 d . . .
C3 C 0.08382(14) 0.38265(14) 0.11751(13) 0.0375(10) Uani 1 1 d . . .
C4 C 0.09523(15) 0.33613(15) 0.11232(14) 0.0442(11) Uani 1 1 d . . .
H4 H 0.0716 0.3134 0.1112 0.053 Uiso 1 1 calc R . .
C5 C 0.14161(16) 0.32320(16) 0.10881(14) 0.0470(12) Uani 1 1 d . A .
C6 C 0.15250(18) 0.27151(15) 0.10410(17) 0.0560(13) Uani 1 1 d . . .
C7 C 0.2108(6) 0.2674(6) 0.1103(7) 0.062(4) Uani 0.494(14) 1 d P A 3
H7A H 0.2183 0.2688 0.1436 0.074 Uiso 0.494(14) 1 calc PR A 3
H7B H 0.2208 0.2369 0.0987 0.074 Uiso 0.494(14) 1 calc PR A 3
C8 C 0.2376(6) 0.3040(6) 0.0858(6) 0.062(4) Uani 0.494(14) 1 d P A 3
H8A H 0.2710 0.2974 0.0887 0.074 Uiso 0.494(14) 1 calc PR A 3
H8B H 0.2297 0.3035 0.0525 0.074 Uiso 0.494(14) 1 calc PR A 3
C7A C 0.1958(5) 0.2603(5) 0.0842(6) 0.061(4) Uani 0.506(14) 1 d P A 4
H7A1 H 0.1947 0.2662 0.0505 0.073 Uiso 0.506(14) 1 calc PR A 4
H7A2 H 0.2022 0.2271 0.0889 0.073 Uiso 0.506(14) 1 calc PR A 4
C8A C 0.2337(7) 0.2885(6) 0.1055(6) 0.056(4) Uani 0.506(14) 1 d P A 4
H8A1 H 0.2631 0.2799 0.0902 0.067 Uiso 0.506(14) 1 calc PR A 4
H8A2 H 0.2364 0.2793 0.1383 0.067 Uiso 0.506(14) 1 calc PR A 4
C9 C 0.22860(16) 0.34655(18) 0.10337(17) 0.0531(13) Uani 1 1 d . . .
C10 C 0.17693(16) 0.35805(16) 0.10929(14) 0.0458(11) Uani 1 1 d . A .
C11 C 0.16484(14) 0.40410(15) 0.11444(14) 0.0421(11) Uani 1 1 d . . .
H11 H 0.1880 0.4273 0.1151 0.051 Uiso 1 1 calc R A .
C12 C 0.11834(14) 0.41606(15) 0.11860(14) 0.0384(10) Uani 1 1 d . A .
C13 C 0.1349(9) 0.2460(10) 0.1414(7) 0.048(4) Uani 0.494(14) 1 d P A 3
H13A H 0.1455 0.2140 0.1391 0.073 Uiso 0.494(14) 1 calc PR A 3
H13B H 0.1011 0.2468 0.1406 0.073 Uiso 0.494(14) 1 calc PR A 3
H13C H 0.1459 0.2595 0.1704 0.073 Uiso 0.494(14) 1 calc PR A 3
C14 C 0.1414(5) 0.2582(4) 0.0563(4) 0.060(4) Uani 0.494(14) 1 d P A 3
H14A H 0.1493 0.2256 0.0515 0.090 Uiso 0.494(14) 1 calc PR A 3
H14B H 0.1593 0.2773 0.0348 0.090 Uiso 0.494(14) 1 calc PR A 3
H14C H 0.1084 0.2628 0.0506 0.090 Uiso 0.494(14) 1 calc PR A 3
C15 C 0.2556(7) 0.3578(9) 0.1524(6) 0.045(4) Uani 0.494(14) 1 d P A 3
H15A H 0.2891 0.3562 0.1475 0.068 Uiso 0.494(14) 1 calc PR A 3
H15B H 0.2465 0.3351 0.1758 0.068 Uiso 0.494(14) 1 calc PR A 3
H15C H 0.2473 0.3889 0.1630 0.068 Uiso 0.494(14) 1 calc PR A 3
C16 C 0.2530(4) 0.3862(5) 0.0696(4) 0.055(3) Uani 0.494(14) 1 d P A 3
H16A H 0.2542 0.4158 0.0860 0.082 Uiso 0.494(14) 1 calc PR A 3
H16B H 0.2349 0.3897 0.0413 0.082 Uiso 0.494(14) 1 calc PR A 3
H16C H 0.2845 0.3765 0.0617 0.082 Uiso 0.494(14) 1 calc PR A 3
C13A C 0.1435(13) 0.2480(14) 0.1560(9) 0.096(10) Uani 0.506(14) 1 d P A 4
H13D H 0.1128 0.2568 0.1672 0.143 Uiso 0.506(14) 1 calc PR A 4
H13E H 0.1670 0.2590 0.1777 0.143 Uiso 0.506(14) 1 calc PR A 4
H13F H 0.1454 0.2143 0.1536 0.143 Uiso 0.506(14) 1 calc PR A 4
C14A C 0.1125(5) 0.2435(4) 0.0721(4) 0.068(4) Uani 0.506(14) 1 d P A 4
H14D H 0.1225 0.2115 0.0671 0.102 Uiso 0.506(14) 1 calc PR A 4
H14E H 0.1090 0.2591 0.0423 0.102 Uiso 0.506(14) 1 calc PR A 4
H14F H 0.0829 0.2435 0.0885 0.102 Uiso 0.506(14) 1 calc PR A 4
C15A C 0.2557(8) 0.3656(9) 0.1361(6) 0.059(5) Uani 0.506(14) 1 d P A 4
H15D H 0.2455 0.3553 0.1667 0.089 Uiso 0.506(14) 1 calc PR A 4
H15E H 0.2536 0.3993 0.1343 0.089 Uiso 0.506(14) 1 calc PR A 4
H15F H 0.2878 0.3560 0.1312 0.089 Uiso 0.506(14) 1 calc PR A 4
C16A C 0.2404(4) 0.3584(5) 0.0540(4) 0.059(4) Uani 0.506(14) 1 d P A 4
H16D H 0.2341 0.3912 0.0484 0.088 Uiso 0.506(14) 1 calc PR A 4
H16E H 0.2217 0.3395 0.0330 0.088 Uiso 0.506(14) 1 calc PR A 4
H16F H 0.2732 0.3522 0.0484 0.088 Uiso 0.506(14) 1 calc PR A 4
Cl1 Cl 0.0000 0.44743(6) 0.21473(6) 0.0727(6) Uani 1 2 d S . .
N1 N 0.04763(11) 0.45425(11) 0.12508(11) 0.0363(8) Uani 1 1 d . . .
N2 N 0.11784(16) 0.5000 0.12338(16) 0.0378(11) Uani 1 2 d S . .
N3 N 0.0000 0.38501(16) 0.11891(16) 0.0370(11) Uani 1 2 d S . .
Ti1 Ti 0.0000 0.5000 0.15389(5) 0.0343(4) Uani 1 4 d S . .
C20 C 0.2915(3) 0.5000 0.1794(3) 0.097(3) Uani 1 2 d S . .
H20A H 0.3039 0.4724 0.1635 0.116 Uiso 0.50 1 calc PR . .
H20B H 0.3039 0.5276 0.1635 0.116 Uiso 0.50 1 calc PR . .
Cl21 Cl 0.31127(7) 0.5000 0.23573(7) 0.0755(6) Uani 1 2 d S . .
Cl22 Cl 0.23130(6) 0.5000 0.17386(7) 0.0645(5) Uani 1 2 d S . .
C50 C 0.0000 0.5000 0.3285(5) 0.197(10) Uani 1 4 d SU . .
H50A H 0.0000 0.5275 0.3082 0.237 Uiso 0.50 2 calc SPR . .
H50B H 0.0000 0.4725 0.3082 0.237 Uiso 0.50 2 calc SPR . .
Cl51 Cl 0.05017(10) 0.5000 0.35873(12) 0.1177(11) Uani 1 2 d S . .
Cl32 Cl 0.0000 0.2838(4) 0.0000 0.200(6) Uani 0.50 4 d SP B -1
Cl31 Cl 0.0507(3) 0.3603(5) 0.0000 0.131(5) Uani 0.25 2 d SP B -1
C30 C 0.0000 0.3376(11) 0.0000 0.096(9) Uani 0.50 4 d SP B -1
H30A H -0.0169 0.3486 0.0276 0.115 Uiso 0.25 1 calc PR B -1
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'
Cl Cl 0.1484 0.1585 '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'
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
N3 C1 N1 127.2(4) . .
N3 C1 C3 122.6(4) . .
N1 C1 C3 110.2(4) . .
N2 C2 N1 126.6(4) . .
N2 C2 C12 123.3(4) . .
N1 C2 C12 110.0(4) . .
C12 C3 C4 120.2(4) . .
C12 C3 C1 107.0(4) . .
C4 C3 C1 132.8(4) . .
C3 C4 C5 119.6(4) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C5 C10 119.7(4) . .
C4 C5 C6 117.7(4) . .
C10 C5 C6 122.6(4) . .
C13 C6 C7A 120.9(13) . .
C13 C6 C14 120.5(12) . .
C7A C6 C14 75.5(8) . .
C13 C6 C5 111.7(12) . .
C7A C6 C5 116.2(7) . .
C14 C6 C5 107.1(5) . .
C7A C6 C13A 114.3(15) . .
C14 C6 C13A 134.8(13) . .
C5 C6 C13A 106.6(14) . .
C13 C6 C14A 85.4(11) . .
C7A C6 C14A 105.8(8) . .
C5 C6 C14A 112.1(5) . .
C13A C6 C14A 100.9(12) . .
C13 C6 C7 104.0(12) . .
C14 C6 C7 107.2(8) . .
C5 C6 C7 105.2(7) . .
C13A C6 C7 91.8(14) . .
C14A C6 C7 134.7(8) . .
C8 C7 C6 114.7(13) . .
C8 C7 H7A 108.6 . .
C6 C7 H7A 108.6 . .
C8 C7 H7B 108.6 . .
C6 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C9 C8 C7 111.4(15) . .
C9 C8 H8A 109.4 . .
C7 C8 H8A 109.4 . .
C9 C8 H8B 109.4 . .
C7 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C6 C7A C8A 110.8(13) . .
C6 C7A H7A1 109.5 . .
C8A C7A H7A1 109.5 . .
C6 C7A H7A2 109.5 . .
C8A C7A H7A2 109.5 . .
H7A1 C7A H7A2 108.1 . .
C7A C8A C9 117.5(11) . .
C7A C8A H8A1 107.9 . .
C9 C8A H8A1 107.9 . .
C7A C8A H8A2 107.9 . .
C9 C8A H8A2 107.9 . .
H8A1 C8A H8A2 107.2 . .
C15A C9 C8 121.5(13) . .
C15A C9 C16A 116.2(10) . .
C8 C9 C16A 78.9(8) . .
C15A C9 C10 113.5(11) . .
C8 C9 C10 115.1(9) . .
C16A C9 C10 106.0(5) . .
C8 C9 C15 114.2(12) . .
C16A C9 C15 131.4(9) . .
C10 C9 C15 108.7(8) . .
C15A C9 C16 83.3(10) . .
C8 C9 C16 108.9(8) . .
C10 C9 C16 109.2(5) . .
C15 C9 C16 99.6(8) . .
C15A C9 C8A 109.3(11) . .
C16A C9 C8A 103.9(8) . .
C10 C9 C8A 107.2(8) . .
C15 C9 C8A 97.1(10) . .
C16 C9 C8A 132.1(8) . .
C11 C10 C5 119.8(4) . .
C11 C10 C9 117.7(4) . .
C5 C10 C9 122.5(4) . .
C10 C11 C12 119.4(4) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C3 C12 C11 121.3(4) . .
C3 C12 C2 106.9(3) . .
C11 C12 C2 131.8(4) . .
C6 C13 H13A 109.5 . .
C6 C13 H13B 109.5 . .
C6 C13 H13C 109.5 . .
C6 C14 H14A 109.5 . .
C6 C14 H14B 109.5 . .
C6 C14 H14C 109.5 . .
C9 C15 H15A 109.5 . .
C9 C15 H15B 109.5 . .
C9 C15 H15C 109.5 . .
C9 C16 H16A 109.5 . .
C9 C16 H16B 109.5 . .
C9 C16 H16C 109.5 . .
C6 C13A H13D 109.5 . .
C6 C13A H13E 109.5 . .
C6 C13A H13F 109.5 . .
C6 C14A H14D 109.5 . .
C6 C14A H14E 109.5 . .
C6 C14A H14F 109.5 . .
C9 C15A H15D 109.5 . .
C9 C15A H15E 109.5 . .
C9 C15A H15F 109.5 . .
C9 C16A H16D 109.5 . .
C9 C16A H16E 109.5 . .
C9 C16A H16F 109.5 . .
C2 N1 C1 105.8(3) . .
C2 N1 Ti1 126.3(3) . .
C1 N1 Ti1 124.0(3) . .
C2 N2 C2 121.2(5) . 28_565
C1 N3 C1 123.2(5) . 27
N1 Ti1 N1 82.76(18) 27 .
N1 Ti1 N1 132.86(19) 27 28_565
N1 Ti1 N1 78.83(18) . 28_565
N1 Ti1 N1 78.83(18) 27 2_565
N1 Ti1 N1 132.86(19) . 2_565
N1 Ti1 N1 82.76(18) 28_565 2_565
N1 Ti1 Cl1 135.87(9) 27 2_565
N1 Ti1 Cl1 135.87(9) . 2_565
N1 Ti1 Cl1 83.54(9) 28_565 2_565
N1 Ti1 Cl1 83.54(9) 2_565 2_565
N1 Ti1 Cl1 83.54(9) 27 .
N1 Ti1 Cl1 83.54(9) . .
N1 Ti1 Cl1 135.87(9) 28_565 .
N1 Ti1 Cl1 135.87(9) 2_565 .
Cl1 Ti1 Cl1 81.67(10) 2_565 .
Cl21 C20 Cl22 114.6(5) . .
Cl21 C20 H20A 108.6 . .
Cl22 C20 H20A 108.6 . .
Cl21 C20 H20B 108.6 . .
Cl22 C20 H20B 108.6 . .
H20A C20 H20B 107.6 . .
Cl51 C50 Cl51 117.9(8) 2_565 .
Cl51 C50 H50A 107.8 2_565 .
Cl51 C50 H50A 107.8 . .
Cl51 C50 H50B 107.8 2_565 .
Cl51 C50 H50B 107.8 . .
H50A C50 H50B 107.2 . .
Cl32 C30 Cl31 114.1(12) . .
Cl32 C30 H30A 108.7 . .
Cl31 C30 H30A 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N3 1.324(5) .
C1 N1 1.400(5) .
C1 C3 1.444(5) .
C2 N2 1.316(5) .
C2 N1 1.400(5) .
C2 C12 1.449(5) .
C3 C12 1.391(6) .
C3 C4 1.395(6) .
C4 C5 1.398(6) .
C4 H4 0.9500 .
C5 C10 1.437(6) .
C5 C6 1.535(6) .
C6 C13 1.40(2) .
C6 C7A 1.417(13) .
C6 C14 1.473(11) .
C6 C13A 1.67(3) .
C6 C14A 1.690(13) .
C6 C7 1.700(17) .
C7 C8 1.49(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.359(18) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C7A C8A 1.50(2) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8A C9 1.689(17) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9 C15A 1.35(2) .
C9 C16A 1.511(11) .
C9 C10 1.542(6) .
C9 C15 1.654(18) .
C9 C16 1.666(13) .
C10 C11 1.387(6) .
C11 C12 1.395(5) .
C11 H11 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C13A H13D 0.9800 .
C13A H13E 0.9800 .
C13A H13F 0.9800 .
C14A H14D 0.9800 .
C14A H14E 0.9800 .
C14A H14F 0.9800 .
C15A H15D 0.9800 .
C15A H15E 0.9800 .
C15A H15F 0.9800 .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
Cl1 Ti1 2.328(2) .
N1 Ti1 2.086(3) .
N2 C2 1.316(5) 28_565
N3 C1 1.324(5) 27
Ti1 N1 2.086(3) 27
Ti1 N1 2.086(3) 28_565
Ti1 N1 2.086(3) 2_565
Ti1 Cl1 2.328(2) 2_565
C20 Cl21 1.729(8) .
C20 Cl22 1.750(8) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C50 Cl51 1.696(7) 2_565
C50 Cl51 1.696(7) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
Cl32 C30 1.56(3) .
Cl31 C30 1.609(17) .
C30 H30A 0.9900 .
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_4
N3 C1 C3 C12 177.2(4) .
N1 C1 C3 C12 -1.4(5) .
N3 C1 C3 C4 -0.5(7) .
N1 C1 C3 C4 -179.1(4) .
C12 C3 C4 C5 0.8(6) .
C1 C3 C4 C5 178.2(4) .
C3 C4 C5 C10 -1.7(6) .
C3 C4 C5 C6 178.8(4) .
C4 C5 C6 C13 -58.0(12) .
C10 C5 C6 C13 122.5(11) .
C4 C5 C6 C7A 157.8(9) .
C10 C5 C6 C7A -21.7(10) .
C4 C5 C6 C14 75.9(8) .
C10 C5 C6 C14 -103.6(8) .
C4 C5 C6 C13A -73.6(14) .
C10 C5 C6 C13A 106.9(13) .
C4 C5 C6 C14A 35.9(7) .
C10 C5 C6 C14A -143.5(6) .
C4 C5 C6 C7 -170.3(8) .
C10 C5 C6 C7 10.3(9) .
C13 C6 C7 C8 -159.6(18) .
C7A C6 C7 C8 73(2) .
C14 C6 C7 C8 71.7(18) .
C5 C6 C7 C8 -42.0(17) .
C13A C6 C7 C8 -150(2) .
C14A C6 C7 C8 102.8(18) .
C6 C7 C8 C9 64(2) .
C13 C6 C7A C8A -93.7(17) .
C14 C6 C7A C8A 149.2(15) .
C5 C6 C7A C8A 47.0(16) .
C13A C6 C7A C8A -77.8(19) .
C14A C6 C7A C8A 172.1(13) .
C7 C6 C7A C8A -29.2(16) .
C6 C7A C8A C9 -56.8(19) .
C7 C8 C9 C15A 95.0(19) .
C7 C8 C9 C16A -151.0(18) .
C7 C8 C9 C10 -48.4(18) .
C7 C8 C9 C15 78.4(18) .
C7 C8 C9 C16 -171.3(15) .
C7 C8 C9 C8A 28(2) .
C7A C8A C9 C15A 159.6(17) .
C7A C8A C9 C8 -76(3) .
C7A C8A C9 C16A -75.8(18) .
C7A C8A C9 C10 36.2(16) .
C7A C8A C9 C15 148.3(16) .
C7A C8A C9 C16 -101.8(19) .
C4 C5 C10 C11 1.7(6) .
C6 C5 C10 C11 -178.9(4) .
C4 C5 C10 C9 -177.2(4) .
C6 C5 C10 C9 2.3(6) .
C15A C9 C10 C11 51.4(11) .
C8 C9 C10 C11 -162.3(9) .
C16A C9 C10 C11 -77.3(8) .
C15 C9 C10 C11 68.2(9) .
C16 C9 C10 C11 -39.5(8) .
C8A C9 C10 C11 172.2(7) .
C15A C9 C10 C5 -129.7(10) .
C8 C9 C10 C5 16.6(10) .
C16A C9 C10 C5 101.6(8) .
C15 C9 C10 C5 -112.9(9) .
C16 C9 C10 C5 139.3(7) .
C8A C9 C10 C5 -9.0(8) .
C5 C10 C11 C12 -0.7(6) .
C9 C10 C11 C12 178.2(4) .
C4 C3 C12 C11 0.2(6) .
C1 C3 C12 C11 -177.8(4) .
C4 C3 C12 C2 178.4(4) .
C1 C3 C12 C2 0.3(4) .
C10 C11 C12 C3 -0.2(6) .
C10 C11 C12 C2 -177.9(4) .
N2 C2 C12 C3 -177.6(4) .
N1 C2 C12 C3 0.8(4) .
N2 C2 C12 C11 0.3(7) .
N1 C2 C12 C11 178.7(4) .
N2 C2 N1 C1 176.7(4) .
C12 C2 N1 C1 -1.6(4) .
N2 C2 N1 Ti1 -25.0(6) .
C12 C2 N1 Ti1 156.7(3) .
N3 C1 N1 C2 -176.6(4) .
C3 C1 N1 C2 1.8(4) .
N3 C1 N1 Ti1 24.4(6) .
C3 C1 N1 Ti1 -157.1(3) .
N1 C2 N2 C2 -4.7(8) 28_565
C12 C2 N2 C2 173.4(3) 28_565
N1 C1 N3 C1 -0.1(9) 27
C3 C1 N3 C1 -178.4(3) 27
C2 N1 Ti1 N1 172.5(3) 27
C1 N1 Ti1 N1 -32.9(4) 27
C2 N1 Ti1 N1 36.1(4) 28_565
C1 N1 Ti1 N1 -169.3(3) 28_565
C2 N1 Ti1 N1 105.1(3) 2_565
C1 N1 Ti1 N1 -100.3(3) 2_565
C2 N1 Ti1 Cl1 -32.3(4) 2_565
C1 N1 Ti1 Cl1 122.3(3) 2_565
C2 N1 Ti1 Cl1 -103.3(3) .
C1 N1 Ti1 Cl1 51.3(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 1610 222 ' '
2 0.000 0.500 0.000 89 44 ' '
3 0.500 0.000 0.000 89 44 ' '
4 0.500 0.500 0.000 89 44 ' '
5 0.250 0.250 0.250 38 6 ' '
6 0.250 0.750 0.250 38 6 ' '
7 0.750 0.250 0.250 38 6 ' '
8 0.750 0.750 0.250 38 6 ' '
9 0.500 0.500 0.500 1610 222 ' '
10 0.000 0.500 0.500 89 44 ' '
11 0.000 0.000 0.500 89 44 ' '
12 0.500 0.000 0.500 89 44 ' '
13 0.250 0.250 0.750 38 6 ' '
14 0.250 0.750 0.750 38 6 ' '
15 0.750 0.250 0.750 38 6 ' '
16 0.750 0.750 0.750 38 6 ' '
