#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:26:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179449 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/46/4334690.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_4334690
loop_
_publ_author_name
'Christian Lorber'
'Laure Vendier'
_publ_contact_author
;
Christian Lorber
;
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
205 Route de Narbonne
31077 Toulouse Cedex 04
;
_publ_contact_author_email       lorber@lcc-toulouse.fr
_publ_section_title
;
 Tight Encapsulation of a "Naked" Chloride in an Imidotitanium Hexanuclear
 Host
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4756
_journal_page_last               4758
_journal_paper_doi               10.1021/ic400211s
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'2(C36 H51 Cl9 N3 Ti3), C24 H34 Cl7 N2 Ti2, 2(C7 H8), 9(C2 H8 N)'
_chemical_formula_sum            'C128 H224 Cl25 N17 Ti8'
_chemical_formula_weight         3270.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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
_cell_angle_alpha                90
_cell_angle_beta                 126.87(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.204(8)
_cell_length_b                   18.401(4)
_cell_length_c                   32.503(7)
_cell_measurement_reflns_used    7628
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.1716
_cell_measurement_theta_min      2.8586
_cell_measurement_wavelength     0.71073
_cell_volume                     19715(11)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
;
_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    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.022084
_diffrn_orient_matrix_UB_12      -0.0056827
_diffrn_orient_matrix_UB_13      -0.0267496
_diffrn_orient_matrix_UB_21      0.000261
_diffrn_orient_matrix_UB_22      0.0314812
_diffrn_orient_matrix_UB_23      -0.0014744
_diffrn_orient_matrix_UB_31      0.0387387
_diffrn_orient_matrix_UB_32      -0.0128097
_diffrn_orient_matrix_UB_33      0.0051428
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.1919
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            38601
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.8984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
        empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       block
_exptl_crystal_F_000             6848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         16973
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                6859
_reflns_number_total             16973
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic400211s_si_001_1.cif
_cod_data_source_block           '[*3*]2[*4*][NH2Me2]9'
_cod_database_code               4334690
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
C1 C 0.37828(14) 0.4922(3) 0.16352(18) 0.0420(13) Uani 1 1 d .
C2 C 0.40845(16) 0.5422(3) 0.1764(2) 0.0603(16) Uani 1 1 d .
C3 C 0.44502(19) 0.5363(4) 0.2241(3) 0.101(2) Uani 1 1 d .
H3 H 0.466 0.57 0.2337 0.121 Uiso 1 1 calc R
C4 C 0.4523(2) 0.4827(4) 0.2587(3) 0.119(3) Uani 1 1 d .
H4 H 0.4781 0.4795 0.2912 0.143 Uiso 1 1 calc R
C5 C 0.42240(18) 0.4346(4) 0.2459(2) 0.093(2) Uani 1 1 d .
H5 H 0.4274 0.3983 0.2699 0.111 Uiso 1 1 calc R
C6 C 0.38485(15) 0.4382(3) 0.1984(2) 0.0554(15) Uani 1 1 d .
C7 C 0.39982(16) 0.6016(3) 0.1381(2) 0.0689(18) Uani 1 1 d .
H7 H 0.3793 0.582 0.1027 0.083 Uiso 1 1 calc R
C8 C 0.43833(19) 0.6233(4) 0.1421(3) 0.118(3) Uani 1 1 d .
H8A H 0.4305 0.6559 0.1137 0.178 Uiso 1 1 calc R
H8B H 0.4509 0.5794 0.1402 0.178 Uiso 1 1 calc R
H8C H 0.4577 0.648 0.1749 0.178 Uiso 1 1 calc R
C9 C 0.38112(16) 0.6659(3) 0.1450(2) 0.084(2) Uani 1 1 d .
H9A H 0.3588 0.6495 0.1457 0.126 Uiso 1 1 calc R
H9B H 0.3706 0.6998 0.1163 0.126 Uiso 1 1 calc R
H9C H 0.4017 0.6904 0.1774 0.126 Uiso 1 1 calc R
C10 C 0.35292(17) 0.3828(4) 0.1839(2) 0.0742(19) Uani 1 1 d .
H10 H 0.3263 0.4036 0.1548 0.089 Uiso 1 1 calc R
C11 C 0.3595(2) 0.3153(4) 0.1645(3) 0.114(3) Uani 1 1 d .
H11A H 0.3584 0.3269 0.1342 0.17 Uiso 1 1 calc R
H11B H 0.3383 0.2799 0.1551 0.17 Uiso 1 1 calc R
H11C H 0.3861 0.2948 0.1914 0.17 Uiso 1 1 calc R
C12 C 0.3494(2) 0.3649(4) 0.2270(3) 0.129(3) Uani 1 1 d .
H12A H 0.3724 0.3347 0.2529 0.193 Uiso 1 1 calc R
H12B H 0.324 0.3385 0.2128 0.193 Uiso 1 1 calc R
H12C H 0.3494 0.4101 0.243 0.193 Uiso 1 1 calc R
C13 C 0.53853(13) 0.9578(3) 0.15864(18) 0.0407(13) Uani 1 1 d .
C14 C 0.54562(14) 0.8828(3) 0.1636(2) 0.0502(14) Uani 1 1 d .
C15 C 0.54021(16) 0.8449(3) 0.1226(2) 0.0717(18) Uani 1 1 d .
H15 H 0.5444 0.7938 0.1251 0.086 Uiso 1 1 calc R
C16 C 0.5291(2) 0.8802(5) 0.0792(2) 0.086(2) Uani 1 1 d .
H16 H 0.5254 0.8538 0.0515 0.103 Uiso 1 1 calc R
C17 C 0.52324(19) 0.9548(5) 0.0753(2) 0.083(2) Uani 1 1 d .
H17 H 0.5161 0.9792 0.0451 0.1 Uiso 1 1 calc R
C18 C 0.52760(15) 0.9941(4) 0.1142(2) 0.0557(15) Uani 1 1 d .
C19 C 0.55887(17) 0.8397(3) 0.2120(2) 0.0597(16) Uani 1 1 d .
H19 H 0.558 0.8741 0.2352 0.072 Uiso 1 1 calc R
C20 C 0.60201(15) 0.8132(3) 0.2412(2) 0.079(2) Uani 1 1 d .
H20A H 0.6038 0.7771 0.2205 0.119 Uiso 1 1 calc R
H20B H 0.6104 0.7911 0.2737 0.119 Uiso 1 1 calc R
H20C H 0.6198 0.8544 0.2485 0.119 Uiso 1 1 calc R
C21 C 0.53143(17) 0.7755(4) 0.2022(3) 0.098(2) Uani 1 1 d .
H21A H 0.5049 0.7936 0.1911 0.146 Uiso 1 1 calc R
H21B H 0.5439 0.7474 0.234 0.146 Uiso 1 1 calc R
H21C H 0.5279 0.7443 0.1754 0.146 Uiso 1 1 calc R
C22 C 0.5208(2) 1.0739(4) 0.1091(2) 0.086(2) Uani 1 1 d .
H22 H 0.5285 1.0917 0.1429 0.103 Uiso 1 1 calc R
C23 C 0.5482(2) 1.1127(4) 0.0995(3) 0.145(3) Uani 1 1 d .
H23A H 0.5763 1.1108 0.1306 0.218 Uiso 1 1 calc R
H23B H 0.5397 1.1636 0.0904 0.218 Uiso 1 1 calc R
H23C H 0.5463 1.089 0.0711 0.218 Uiso 1 1 calc R
C24 C 0.4780(2) 1.0961(4) 0.0695(3) 0.138(3) Uani 1 1 d .
H24A H 0.4674 1.0711 0.0371 0.207 Uiso 1 1 calc R
H24B H 0.4768 1.1487 0.0643 0.207 Uiso 1 1 calc R
H24C H 0.4616 1.0831 0.0812 0.207 Uiso 1 1 calc R
C25 C 0.20520(16) 0.6585(3) 0.1081(2) 0.0479(14) Uani 1 1 d .
C26 C 0.24032(17) 0.6629(3) 0.1591(2) 0.0563(15) Uani 1 1 d .
C27 C 0.2384(2) 0.7010(4) 0.1940(2) 0.100(2) Uani 1 1 d .
H27 H 0.262 0.7043 0.2286 0.12 Uiso 1 1 calc R
C28 C 0.2033(3) 0.7346(5) 0.1801(3) 0.129(3) Uani 1 1 d .
H28 H 0.2027 0.7602 0.205 0.155 Uiso 1 1 calc R
C29 C 0.1692(2) 0.7307(4) 0.1301(3) 0.112(3) Uani 1 1 d .
H29 H 0.1452 0.7547 0.1205 0.134 Uiso 1 1 calc R
C30 C 0.16928(18) 0.6923(3) 0.0931(2) 0.0660(17) Uani 1 1 d .
C31 C 0.27988(17) 0.6274(4) 0.17687(19) 0.0651(17) Uani 1 1 d .
H31 H 0.2773 0.6149 0.1451 0.078 Uiso 1 1 calc R
C32 C 0.28765(19) 0.5586(4) 0.2046(3) 0.096(2) Uani 1 1 d .
H32A H 0.2653 0.5247 0.1825 0.144 Uiso 1 1 calc R
H32B H 0.2898 0.568 0.2359 0.144 Uiso 1 1 calc R
H32C H 0.3131 0.5372 0.214 0.144 Uiso 1 1 calc R
C33 C 0.31663(18) 0.6771(4) 0.2087(3) 0.116(3) Uani 1 1 d .
H33A H 0.3214 0.6884 0.2414 0.174 Uiso 1 1 calc R
H33B H 0.3116 0.7222 0.1897 0.174 Uiso 1 1 calc R
H33C H 0.3406 0.6527 0.2155 0.174 Uiso 1 1 calc R
C34 C 0.13051(17) 0.6896(4) 0.0377(2) 0.0739(19) Uani 1 1 d .
H34 H 0.1348 0.6525 0.0189 0.089 Uiso 1 1 calc R
C35 C 0.1224(2) 0.7627(4) 0.0100(3) 0.112(3) Uani 1 1 d .
H35A H 0.1197 0.8011 0.0288 0.167 Uiso 1 1 calc R
H35B H 0.0972 0.7595 -0.025 0.167 Uiso 1 1 calc R
H35C H 0.145 0.7743 0.0088 0.167 Uiso 1 1 calc R
C36 C 0.09289(19) 0.6680(4) 0.0324(3) 0.108(2) Uani 1 1 d .
H36A H 0.0699 0.6649 -0.0041 0.161 Uiso 1 1 calc R
H36B H 0.0871 0.7044 0.0492 0.161 Uiso 1 1 calc R
H36C H 0.0972 0.6205 0.0487 0.161 Uiso 1 1 calc R
C37 C 0.33790(16) 0.3281(3) -0.0460(2) 0.0510(15) Uani 1 1 d .
C38 C 0.37827(17) 0.3332(4) -0.0016(2) 0.0646(17) Uani 1 1 d .
C39 C 0.4055(2) 0.2817(4) 0.0057(3) 0.095(2) Uani 1 1 d .
H39 H 0.4328 0.2836 0.0357 0.115 Uiso 1 1 calc R
C40 C 0.3938(2) 0.2274(5) -0.0298(3) 0.108(3) Uani 1 1 d .
H40 H 0.413 0.1922 -0.024 0.129 Uiso 1 1 calc R
C41 C 0.3544(2) 0.2239(4) -0.0735(3) 0.093(2) Uani 1 1 d .
H41 H 0.3466 0.1864 -0.0979 0.112 Uiso 1 1 calc R
C42 C 0.32625(17) 0.2741(4) -0.0823(2) 0.0674(18) Uani 1 1 d .
C43 C 0.28356(18) 0.2757(5) -0.1337(3) 0.102(3) Uani 1 1 d .
H43 H 0.2649 0.2942 -0.126 0.123 Uiso 1 1 calc R
C44 C 0.2825(2) 0.3325(5) -0.1700(3) 0.135(4) Uani 1 1 d .
H44A H 0.2552 0.3342 -0.2027 0.203 Uiso 1 1 calc R
H44B H 0.302 0.3184 -0.1765 0.203 Uiso 1 1 calc R
H44C H 0.2897 0.3805 -0.1538 0.203 Uiso 1 1 calc R
C45 C 0.2677(2) 0.1990(5) -0.1581(3) 0.142(4) Uani 1 1 d .
H45A H 0.2718 0.1652 -0.1321 0.213 Uiso 1 1 calc R
H45B H 0.2826 0.1817 -0.171 0.213 Uiso 1 1 calc R
H45C H 0.2387 0.2019 -0.1867 0.213 Uiso 1 1 calc R
C46 C 0.39253(16) 0.3953(4) 0.0365(2) 0.0777(19) Uani 1 1 d .
H46 H 0.3673 0.4191 0.0277 0.093 Uiso 1 1 calc R
C47 C 0.4149(3) 0.3728(5) 0.0902(3) 0.160(4) Uani 1 1 d .
H47A H 0.4371 0.3403 0.0991 0.241 Uiso 1 1 calc R
H47B H 0.3965 0.3472 0.0951 0.241 Uiso 1 1 calc R
H47C H 0.426 0.4157 0.1125 0.241 Uiso 1 1 calc R
C48 C 0.4144(4) 0.4517(6) 0.0303(5) 0.277(8) Uani 1 1 d .
H48A H 0.4368 0.4296 0.0321 0.416 Uiso 1 1 calc R
H48B H 0.4252 0.4877 0.0579 0.416 Uiso 1 1 calc R
H48C H 0.3958 0.4756 -0.0031 0.416 Uiso 1 1 calc R
C100 C 0.6312(3) 0.9793(6) 0.1039(4) 0.201(5) Uani 1 1 d .
H10A H 0.6335 1.0321 0.1021 0.302 Uiso 1 1 calc R
H10B H 0.6037 0.9671 0.092 0.302 Uiso 1 1 calc R
H10C H 0.6369 0.9551 0.0821 0.302 Uiso 1 1 calc R
C101 C 0.6606(4) 0.9549(7) 0.1576(4) 0.109(3) Uani 1 1 d .
C102 C 0.6972(5) 0.9888(7) 0.1901(7) 0.159(5) Uani 1 1 d .
H102 H 0.7039 1.0314 0.1803 0.191 Uiso 1 1 calc R
C103 C 0.7231(4) 0.9587(9) 0.2367(6) 0.158(5) Uani 1 1 d .
H103 H 0.7485 0.9821 0.2599 0.19 Uiso 1 1 calc R
C104 C 0.7161(4) 0.8999(8) 0.2527(4) 0.129(4) Uani 1 1 d .
H104 H 0.736 0.8806 0.286 0.155 Uiso 1 1 calc R
C105 C 0.6784(4) 0.8664(5) 0.2192(6) 0.121(3) Uani 1 1 d .
H105 H 0.6718 0.8243 0.2297 0.146 Uiso 1 1 calc R
C106 C 0.6514(3) 0.8943(6) 0.1720(4) 0.097(3) Uani 1 1 d .
H106 H 0.6258 0.8714 0.1487 0.116 Uiso 1 1 calc R
C107 C 0.58066(15) 0.8397(3) 0.3570(2) 0.0663(17) Uani 1 1 d .
H10D H 0.5842 0.7984 0.3784 0.099 Uiso 1 1 calc R
H10E H 0.6006 0.8366 0.3499 0.099 Uiso 1 1 calc R
H10F H 0.5532 0.8385 0.3245 0.099 Uiso 1 1 calc R
C108 C 0.55798(14) 0.9194(4) 0.3961(2) 0.082(2) Uani 1 1 d .
H10G H 0.5304 0.9228 0.3641 0.123 Uiso 1 1 calc R
H10H H 0.5649 0.9646 0.4157 0.123 Uiso 1 1 calc R
H10I H 0.5596 0.8786 0.4167 0.123 Uiso 1 1 calc R
C109 C 0.69353(15) 0.8484(3) 0.36900(19) 0.0615(16) Uani 1 1 d .
H10J H 0.698 0.8553 0.3428 0.092 Uiso 1 1 calc R
H10K H 0.6744 0.8851 0.3645 0.092 Uiso 1 1 calc R
H10L H 0.6824 0.7998 0.3654 0.092 Uiso 1 1 calc R
C110 C 0.76358(16) 0.8029(3) 0.4322(2) 0.0679(17) Uani 1 1 d .
H11D H 0.7541 0.7537 0.4315 0.102 Uiso 1 1 calc R
H11E H 0.7887 0.8128 0.4664 0.102 Uiso 1 1 calc R
H11F H 0.7687 0.8068 0.4065 0.102 Uiso 1 1 calc R
C111 C 0.64405(16) 0.0216(3) 0.2505(2) 0.0724(18) Uani 1 1 d .
H11G H 0.6188 0.0331 0.2167 0.109 Uiso 1 1 calc R
H11H H 0.6397 -0.0204 0.2651 0.109 Uiso 1 1 calc R
H11I H 0.6654 0.0104 0.2466 0.109 Uiso 1 1 calc R
C112 C 0.66440(17) 0.1497(3) 0.2664(2) 0.0780(19) Uani 1 1 d .
H11J H 0.684 0.138 0.2596 0.117 Uiso 1 1 calc R
H11K H 0.6755 0.188 0.2925 0.117 Uiso 1 1 calc R
H11L H 0.639 0.1665 0.2346 0.117 Uiso 1 1 calc R
N1 N 0.34086(10) 0.4961(2) 0.11555(14) 0.0400(10) Uani 1 1 d .
N2 N 0.54126(10) 0.9960(2) 0.19771(14) 0.0400(10) Uani 1 1 d .
N3 N 0.20666(10) 0.6219(2) 0.07241(13) 0.0373(10) Uani 1 1 d .
N4 N 0.30882(11) 0.3763(2) -0.05259(14) 0.0474(11) Uani 1 1 d .
N6 N 0.73238(11) 0.8559(2) 0.42055(14) 0.0470(11) Uani 1 1 d .
H6A H 0.7423 0.9019 0.4237 0.056 Uiso 1 1 calc R
H6B H 0.7276 0.8512 0.4447 0.056 Uiso 1 1 calc R
N7 N 0.65653(11) 0.0848(2) 0.28504(15) 0.0510(12) Uani 1 1 d .
H7A H 0.6364 0.095 0.2885 0.061 Uiso 1 1 calc R
H7B H 0.6796 0.073 0.317 0.061 Uiso 1 1 calc R
N5 N 0.58649(11) 0.9076(2) 0.38408(15) 0.0528(12) Uani 1 1 d .
H5A H 0.6124 0.9082 0.4143 0.063 Uiso 1 1 calc R
H5B H 0.5843 0.9458 0.3642 0.063 Uiso 1 1 calc R
Cl1 Cl 0.25123(3) 0.47312(7) 0.08231(4) 0.0427(3) Uani 1 1 d .
Cl2 Cl 0.31442(3) 0.52885(7) 0.00064(4) 0.0452(3) Uani 1 1 d .
Cl3 Cl 0.27520(3) 0.62542(7) 0.05365(4) 0.0410(3) Uani 1 1 d .
Cl4 Cl 0.29187(4) 0.37438(7) 0.02981(4) 0.0452(3) Uani 1 1 d .
Cl5 Cl 0.56794(4) 1.15551(7) 0.24755(5) 0.0529(4) Uani 1 1 d .
Cl6 Cl 0.60392(3) 0.99764(7) 0.31788(4) 0.0473(3) Uani 1 1 d .
Cl7 Cl 0.47068(3) 1.09070(7) 0.18601(4) 0.0424(3) Uani 1 1 d .
Cl8 Cl 0.5 0.94112(9) 0.25 0.0376(4) Uani 1 2 d S
Cl9 Cl 0.17654(3) 0.66647(7) -0.03896(4) 0.0423(3) Uani 1 1 d .
Cl13 Cl 0.22112(3) 0.50056(7) -0.03675(4) 0.0372(3) Uani 1 1 d .
Cl10 Cl 0.14915(3) 0.50295(7) -0.01011(4) 0.0439(3) Uani 1 1 d .
Cl11 Cl 0.24353(4) 0.49688(8) -0.12872(5) 0.0513(4) Uani 1 1 d .
Cl12 Cl 0.21735(4) 0.33837(7) -0.09748(5) 0.0481(3) Uani 1 1 d .
Ti1 Ti 0.29482(2) 0.49903(5) 0.05686(3) 0.0384(2) Uani 1 1 d .
Ti2 Ti 0.53935(2) 1.03835(5) 0.24250(3) 0.0362(2) Uani 1 1 d .
Ti3 Ti 0.20801(2) 0.57742(5) 0.02800(3) 0.0368(2) Uani 1 1 d .
Ti4 Ti 0.27258(2) 0.42251(5) -0.05426(3) 0.0423(2) Uani 1 1 d .
N9 N 0.17462(14) 0.3589(2) -0.04129(19) 0.0662(14) Uani 1 1 d .
H9D H 0.1746 0.4054 -0.0308 0.079 Uiso 1 1 calc R
H9E H 0.1908 0.359 -0.0521 0.079 Uiso 1 1 calc R
C122 C 0.47982(19) 0.2857(3) 0.2031(2) 0.090(2) Uani 1 1 d .
H12D H 0.4601 0.318 0.2012 0.135 Uiso 1 1 calc R
H12E H 0.4658 0.2538 0.1729 0.135 Uiso 1 1 calc R
H12F H 0.5001 0.3148 0.2039 0.135 Uiso 1 1 calc R
C124 C 0.19289(19) 0.3103(3) 0.0032(2) 0.084(2) Uani 1 1 d .
H82D H 0.1909 0.2599 -0.008 0.126 Uiso 1 1 calc R
H82E H 0.1785 0.3153 0.0184 0.126 Uiso 1 1 calc R
H82F H 0.2215 0.3232 0.0287 0.126 Uiso 1 1 calc R
C123 C 0.13329(17) 0.3406(4) -0.0851(2) 0.087(2) Uani 1 1 d .
H12G H 0.1156 0.3414 -0.0744 0.13 Uiso 1 1 calc R
H12H H 0.1329 0.292 -0.0976 0.13 Uiso 1 1 calc R
H12I H 0.1236 0.3762 -0.1126 0.13 Uiso 1 1 calc R
N8 N 0.5 0.2413(4) 0.25 0.0552(17) Uani 1 2 d SD
H8 H 0.5168(12) 0.226(3) 0.245(2) 0.066 Uiso 1 1 d D
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 0 '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'
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
N1 C1 C2 119.5(5) . .
N1 C1 C6 119.2(5) . .
C2 C1 C6 121.2(5) . .
C3 C2 C1 117.7(6) . .
C3 C2 C7 122.5(6) . .
C1 C2 C7 119.8(5) . .
C2 C3 C4 121.9(6) . .
C2 C3 H3 119 . .
C4 C3 H3 119 . .
C5 C4 C3 120.0(6) . .
C5 C4 H4 120 . .
C3 C4 H4 120 . .
C4 C5 C6 120.5(6) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C1 118.6(5) . .
C5 C6 C10 120.0(5) . .
C1 C6 C10 121.3(5) . .
C9 C7 C2 109.4(5) . .
C9 C7 C8 111.9(5) . .
C2 C7 C8 112.7(5) . .
C9 C7 H7 107.5 . .
C2 C7 H7 107.5 . .
C8 C7 H7 107.5 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C6 110.5(5) . .
C11 C10 C12 110.6(6) . .
C6 C10 C12 114.0(6) . .
C11 C10 H10 107.1 . .
C6 C10 H10 107.1 . .
C12 C10 H10 107.1 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C13 C18 120.0(5) . .
N2 C13 C14 119.6(5) . .
C18 C13 C14 120.4(5) . .
C15 C14 C13 118.6(5) . .
C15 C14 C19 118.2(5) . .
C13 C14 C19 123.2(5) . .
C16 C15 C14 120.9(6) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 119.9(6) . .
C15 C16 H16 120 . .
C17 C16 H16 120 . .
C18 C17 C16 121.3(6) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C17 C18 C13 118.9(6) . .
C17 C18 C22 120.4(6) . .
C13 C18 C22 120.6(5) . .
C20 C19 C21 109.1(5) . .
C20 C19 C14 111.8(4) . .
C21 C19 C14 114.9(5) . .
C20 C19 H19 106.9 . .
C21 C19 H19 106.9 . .
C14 C19 H19 106.9 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C18 C22 C24 114.5(6) . .
C18 C22 C23 112.0(6) . .
C24 C22 C23 109.5(6) . .
C18 C22 H22 106.8 . .
C24 C22 H22 106.8 . .
C23 C22 H22 106.8 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N3 C25 C30 119.9(5) . .
N3 C25 C26 119.3(5) . .
C30 C25 C26 120.8(5) . .
C27 C26 C25 118.4(6) . .
C27 C26 C31 119.2(6) . .
C25 C26 C31 122.4(5) . .
C26 C27 C28 121.8(6) . .
C26 C27 H27 119.1 . .
C28 C27 H27 119.1 . .
C29 C28 C27 119.6(6) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 121.1(6) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C29 C30 C25 118.3(6) . .
C29 C30 C34 119.4(6) . .
C25 C30 C34 122.3(5) . .
C32 C31 C26 113.1(5) . .
C32 C31 C33 109.8(5) . .
C26 C31 C33 113.8(6) . .
C32 C31 H31 106.5 . .
C26 C31 H31 106.5 . .
C33 C31 H31 106.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C36 C34 C30 114.6(5) . .
C36 C34 C35 108.4(5) . .
C30 C34 C35 111.5(6) . .
C36 C34 H34 107.4 . .
C30 C34 H34 107.4 . .
C35 C34 H34 107.4 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C42 C37 N4 119.7(5) . .
C42 C37 C38 120.8(5) . .
N4 C37 C38 119.5(5) . .
C39 C38 C37 118.1(6) . .
C39 C38 C46 120.1(6) . .
C37 C38 C46 121.8(5) . .
C40 C39 C38 121.1(6) . .
C40 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
C39 C40 C41 120.2(7) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C42 C41 C40 120.6(6) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C41 C42 C37 119.1(6) . .
C41 C42 C43 120.8(6) . .
C37 C42 C43 119.8(5) . .
C42 C43 C45 113.2(7) . .
C42 C43 C44 109.2(6) . .
C45 C43 C44 114.1(6) . .
C42 C43 H43 106.6 . .
C45 C43 H43 106.6 . .
C44 C43 H43 106.6 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 C48 111.5(7) . .
C47 C46 C38 114.8(6) . .
C48 C46 C38 112.9(6) . .
C47 C46 H46 105.6 . .
C48 C46 H46 105.6 . .
C38 C46 H46 105.6 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C101 C100 H10A 109.5 . .
C101 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C101 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C106 C101 C102 121.3(10) . .
C106 C101 C100 117.3(14) . .
C102 C101 C100 121.3(14) . .
C103 C102 C101 116.6(12) . .
C103 C102 H102 121.7 . .
C101 C102 H102 121.7 . .
C104 C103 C102 125.1(15) . .
C104 C103 H103 117.5 . .
C102 C103 H103 117.5 . .
C103 C104 C105 117.6(12) . .
C103 C104 H104 121.2 . .
C105 C104 H104 121.2 . .
C106 C105 C104 119.6(10) . .
C106 C105 H105 120.2 . .
C104 C105 H105 120.2 . .
C105 C106 C101 119.9(10) . .
C105 C106 H106 120.1 . .
C101 C106 H106 120.1 . .
N5 C107 H10D 109.5 . .
N5 C107 H10E 109.5 . .
H10D C107 H10E 109.5 . .
N5 C107 H10F 109.5 . .
H10D C107 H10F 109.5 . .
H10E C107 H10F 109.5 . .
N5 C108 H10G 109.5 . .
N5 C108 H10H 109.5 . .
H10G C108 H10H 109.5 . .
N5 C108 H10I 109.5 . .
H10G C108 H10I 109.5 . .
H10H C108 H10I 109.5 . .
N6 C109 H10J 109.5 . .
N6 C109 H10K 109.5 . .
H10J C109 H10K 109.5 . .
N6 C109 H10L 109.5 . .
H10J C109 H10L 109.5 . .
H10K C109 H10L 109.5 . .
N6 C110 H11D 109.5 . .
N6 C110 H11E 109.5 . .
H11D C110 H11E 109.5 . .
N6 C110 H11F 109.5 . .
H11D C110 H11F 109.5 . .
H11E C110 H11F 109.5 . .
N7 C111 H11G 109.5 . .
N7 C111 H11H 109.5 . .
H11G C111 H11H 109.5 . .
N7 C111 H11I 109.5 . .
H11G C111 H11I 109.5 . .
H11H C111 H11I 109.5 . .
N7 C112 H11J 109.5 . .
N7 C112 H11K 109.5 . .
H11J C112 H11K 109.5 . .
N7 C112 H11L 109.5 . .
H11J C112 H11L 109.5 . .
H11K C112 H11L 109.5 . .
C1 N1 Ti1 178.8(4) . .
C13 N2 Ti2 173.5(3) . .
C25 N3 Ti3 179.4(4) . .
C37 N4 Ti4 169.0(4) . .
C110 N6 C109 114.6(4) . .
C110 N6 H6A 108.6 . .
C109 N6 H6A 108.6 . .
C110 N6 H6B 108.6 . .
C109 N6 H6B 108.6 . .
H6A N6 H6B 107.6 . .
C112 N7 C111 112.9(4) . .
C112 N7 H7A 109 . .
C111 N7 H7A 109 . .
C112 N7 H7B 109 . .
C111 N7 H7B 109 . .
H7A N7 H7B 107.8 . .
C108 N5 C107 114.8(4) . .
C108 N5 H5A 108.6 . .
C107 N5 H5A 108.6 . .
C108 N5 H5B 108.6 . .
C107 N5 H5B 108.6 . .
H5A N5 H5B 107.5 . .
Ti1 Cl1 Ti3 88.15(5) . .
Ti1 Cl2 Ti4 87.86(5) . .
Ti1 Cl3 Ti3 87.14(5) . .
Ti1 Cl4 Ti4 88.58(5) . .
Ti2 Cl7 Ti2 85.50(5) . 2_655
Ti2 Cl8 Ti2 89.66(7) . 2_655
Ti1 Cl13 Ti3 75.97(4) . .
Ti1 Cl13 Ti4 75.89(4) . .
Ti3 Cl13 Ti4 151.85(5) . .
N1 Ti1 Cl1 99.59(12) . .
N1 Ti1 Cl4 98.97(14) . .
Cl1 Ti1 Cl4 92.92(5) . .
N1 Ti1 Cl3 101.26(14) . .
Cl1 Ti1 Cl3 84.74(5) . .
Cl4 Ti1 Cl3 159.75(5) . .
N1 Ti1 Cl2 101.38(12) . .
Cl1 Ti1 Cl2 159.01(5) . .
Cl4 Ti1 Cl2 84.81(5) . .
Cl3 Ti1 Cl2 90.21(5) . .
N1 Ti1 Cl13 178.78(14) . .
Cl1 Ti1 Cl13 79.97(4) . .
Cl4 Ti1 Cl13 79.94(4) . .
Cl3 Ti1 Cl13 79.84(4) . .
Cl2 Ti1 Cl13 79.09(5) . .
N2 Ti2 Cl6 97.95(12) . .
N2 Ti2 Cl5 101.35(13) . .
Cl6 Ti2 Cl5 90.71(5) . .
N2 Ti2 Cl7 99.45(12) . .
Cl6 Ti2 Cl7 162.13(6) . .
Cl5 Ti2 Cl7 89.82(5) . .
N2 Ti2 Cl8 96.94(13) . .
Cl6 Ti2 Cl8 93.59(5) . .
Cl5 Ti2 Cl8 160.44(5) . .
Cl7 Ti2 Cl8 80.33(4) . .
N2 Ti2 Cl7 171.67(13) . 2_655
Cl6 Ti2 Cl7 83.37(5) . 2_655
Cl5 Ti2 Cl7 86.83(5) . 2_655
Cl7 Ti2 Cl7 78.82(5) . 2_655
Cl8 Ti2 Cl7 74.75(4) . 2_655
N3 Ti3 Cl10 100.23(12) . .
N3 Ti3 Cl9 99.64(13) . .
Cl10 Ti3 Cl9 95.39(6) . .
N3 Ti3 Cl1 98.30(13) . .
Cl10 Ti3 Cl1 89.83(6) . .
Cl9 Ti3 Cl1 160.10(5) . .
N3 Ti3 Cl3 98.05(13) . .
Cl10 Ti3 Cl3 160.85(6) . .
Cl9 Ti3 Cl3 87.08(6) . .
Cl1 Ti3 Cl3 81.92(5) . .
N3 Ti3 Cl13 172.68(13) . .
Cl10 Ti3 Cl13 85.15(5) . .
Cl9 Ti3 Cl13 84.68(5) . .
Cl1 Ti3 Cl13 76.62(5) . .
Cl3 Ti3 Cl13 76.16(5) . .
N4 Ti4 Cl11 102.54(14) . .
N4 Ti4 Cl12 101.78(14) . .
Cl11 Ti4 Cl12 93.11(6) . .
N4 Ti4 Cl4 95.23(14) . .
Cl11 Ti4 Cl4 161.33(6) . .
Cl12 Ti4 Cl4 88.80(6) . .
N4 Ti4 Cl2 98.79(14) . .
Cl11 Ti4 Cl2 89.22(6) . .
Cl12 Ti4 Cl2 158.26(5) . .
Cl4 Ti4 Cl2 82.36(5) . .
N4 Ti4 Cl13 169.45(13) . .
Cl11 Ti4 Cl13 86.21(5) . .
Cl12 Ti4 Cl13 83.41(5) . .
Cl4 Ti4 Cl13 75.55(5) . .
Cl2 Ti4 Cl13 75.18(5) . .
C123 N9 C124 115.4(5) . .
C123 N9 H9D 108.4 . .
C124 N9 H9D 108.4 . .
C123 N9 H9E 108.4 . .
C124 N9 H9E 108.4 . .
H9D N9 H9E 107.5 . .
N8 C122 H12D 109.5 . .
N8 C122 H12E 109.5 . .
H12D C122 H12E 109.5 . .
N8 C122 H12F 109.5 . .
H12D C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
N9 C124 H82D 109.5 . .
N9 C124 H82E 109.5 . .
H82D C124 H82E 109.5 . .
N9 C124 H82F 109.5 . .
H82D C124 H82F 109.5 . .
H82E C124 H82F 109.5 . .
N9 C123 H12G 109.5 . .
N9 C123 H12H 109.5 . .
H12G C123 H12H 109.5 . .
N9 C123 H12I 109.5 . .
H12G C123 H12I 109.5 . .
H12H C123 H12I 109.5 . .
C122 N8 C122 112.5(7) . 2_655
C122 N8 H8 91(4) . .
C122 N8 H8 112(4) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.389(5) .
C1 C2 1.393(7) .
C1 C6 1.406(7) .
C2 C3 1.372(7) .
C2 C7 1.530(7) .
C3 C4 1.385(8) .
C3 H3 0.95 .
C4 C5 1.365(8) .
C4 H4 0.95 .
C5 C6 1.385(7) .
C5 H5 0.95 .
C6 C10 1.500(7) .
C7 C9 1.499(7) .
C7 C8 1.564(7) .
C7 H7 1 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 C11 1.489(8) .
C10 C12 1.530(8) .
C10 H10 1 .
C11 H11A 0.98 .
C11 H11B 0.98 .
C11 H11C 0.98 .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C13 N2 1.396(6) .
C13 C18 1.399(7) .
C13 C14 1.400(7) .
C14 C15 1.399(7) .
C14 C19 1.540(7) .
C15 C16 1.360(8) .
C15 H15 0.95 .
C16 C17 1.387(8) .
C16 H16 0.95 .
C17 C18 1.371(8) .
C17 H17 0.95 .
C18 C22 1.485(8) .
C19 C20 1.507(7) .
C19 C21 1.531(7) .
C19 H19 1 .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
C22 C24 1.487(8) .
C22 C23 1.519(8) .
C22 H22 1 .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C25 N3 1.374(6) .
C25 C30 1.396(7) .
C25 C26 1.404(7) .
C26 C27 1.373(8) .
C26 C31 1.513(7) .
C27 C28 1.377(9) .
C27 H27 0.95 .
C28 C29 1.371(9) .
C28 H28 0.95 .
C29 C30 1.395(8) .
C29 H29 0.95 .
C30 C34 1.533(7) .
C31 C32 1.474(7) .
C31 C33 1.524(7) .
C31 H31 1 .
C32 H32A 0.98 .
C32 H32B 0.98 .
C32 H32C 0.98 .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C34 C36 1.508(7) .
C34 C35 1.540(8) .
C34 H34 1 .
C35 H35A 0.98 .
C35 H35B 0.98 .
C35 H35C 0.98 .
C36 H36A 0.98 .
C36 H36B 0.98 .
C36 H36C 0.98 .
C37 C42 1.389(7) .
C37 N4 1.400(6) .
C37 C38 1.406(7) .
C38 C39 1.377(8) .
C38 C46 1.521(8) .
C39 C40 1.374(9) .
C39 H39 0.95 .
C40 C41 1.375(8) .
C40 H40 0.95 .
C41 C42 1.372(7) .
C41 H41 0.95 .
C42 C43 1.536(8) .
C43 C45 1.558(9) .
C43 C44 1.559(10) .
C43 H43 1 .
C44 H44A 0.98 .
C44 H44B 0.98 .
C44 H44C 0.98 .
C45 H45A 0.98 .
C45 H45B 0.98 .
C45 H45C 0.98 .
C46 C47 1.462(8) .
C46 C48 1.465(9) .
C46 H46 1 .
C47 H47A 0.98 .
C47 H47B 0.98 .
C47 H47C 0.98 .
C48 H48A 0.98 .
C48 H48B 0.98 .
C48 H48C 0.98 .
C100 C101 1.475(11) .
C100 H10A 0.98 .
C100 H10B 0.98 .
C100 H10C 0.98 .
C101 C106 1.349(11) .
C101 C102 1.364(12) .
C102 C103 1.341(14) .
C102 H102 0.95 .
C103 C104 1.306(13) .
C103 H103 0.95 .
C104 C105 1.396(12) .
C104 H104 0.95 .
C105 C106 1.346(11) .
C105 H105 0.95 .
C106 H106 0.95 .
C107 N5 1.465(6) .
C107 H10D 0.98 .
C107 H10E 0.98 .
C107 H10F 0.98 .
C108 N5 1.460(6) .
C108 H10G 0.98 .
C108 H10H 0.98 .
C108 H10I 0.98 .
C109 N6 1.473(5) .
C109 H10J 0.98 .
C109 H10K 0.98 .
C109 H10L 0.98 .
C110 N6 1.470(5) .
C110 H11D 0.98 .
C110 H11E 0.98 .
C110 H11F 0.98 .
C111 N7 1.478(6) .
C111 H11G 0.98 .
C111 H11H 0.98 .
C111 H11I 0.98 .
C112 N7 1.461(6) .
C112 H11J 0.98 .
C112 H11K 0.98 .
C112 H11L 0.98 .
N1 Ti1 1.702(4) .
N2 Ti2 1.694(4) .
N3 Ti3 1.690(4) .
N4 Ti4 1.691(4) .
N6 H6A 0.92 .
N6 H6B 0.92 .
N7 H7A 0.92 .
N7 H7B 0.92 .
N5 H5A 0.92 .
N5 H5B 0.92 .
Cl1 Ti1 2.4333(14) .
Cl1 Ti3 2.4896(16) .
Cl2 Ti1 2.4623(14) .
Cl2 Ti4 2.5088(16) .
Cl3 Ti1 2.4438(16) .
Cl3 Ti3 2.5238(14) .
Cl4 Ti1 2.4333(16) .
Cl4 Ti4 2.5055(16) .
Cl5 Ti2 2.4146(16) .
Cl6 Ti2 2.4124(18) .
Cl7 Ti2 2.4639(16) .
Cl7 Ti2 2.7663(15) 2_655
Cl8 Ti2 2.5227(15) .
Cl8 Ti2 2.5227(15) 2_655
Cl9 Ti3 2.3909(16) .
Cl13 Ti1 2.719(2) .
Cl13 Ti3 2.8432(15) .
Cl13 Ti4 2.8866(14) .
Cl10 Ti3 2.3852(15) .
Cl11 Ti4 2.3846(16) .
Cl12 Ti4 2.3901(16) .
Ti2 Cl7 2.7663(15) 2_655
N9 C123 1.459(6) .
N9 C124 1.466(6) .
N9 H9D 0.92 .
N9 H9E 0.92 .
C122 N8 1.471(6) .
C122 H12D 0.98 .
C122 H12E 0.98 .
C122 H12F 0.98 .
C124 H82D 0.98 .
C124 H82E 0.98 .
C124 H82F 0.98 .
C123 H12G 0.98 .
C123 H12H 0.98 .
C123 H12I 0.98 .
N8 C122 1.471(6) 2_655
N8 H8 0.850(10) .
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 0.500 0.000 1087 184 ' '
2 0.500 0.000 0.000 1087 184 ' '
3 0.137 0.114 0.161 7 1 ' '
4 0.637 0.614 0.161 7 1 ' '
5 0.000 0.679 0.250 11 1 ' '
6 0.500 0.000 0.500 1087 187 ' '
7 0.500 0.179 0.250 11 1 ' '
8 1.000 0.500 0.500 1087 187 ' '
9 0.363 0.614 0.339 7 1 ' '
10 0.863 0.114 0.339 7 1 ' '
11 0.137 0.886 0.661 7 1 ' '
12 0.637 0.386 0.661 7 1 ' '
13 0.000 0.321 0.750 11 1 ' '
14 0.500 0.821 0.750 11 1 ' '
15 0.363 0.386 0.839 7 1 ' '
16 0.863 0.886 0.839 7 1 ' '
