#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:57:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179460 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/57/4335736.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_4335736
loop_
_publ_author_name
'Sónia Barroso'
'Filipe Madeira'
'Maria José Calhorda'
'M. João Ferreira'
'M. Teresa Duarte'
'Ana M. Martins'
_publ_contact_author_address     'Av. Rovisco Pais, 1049-001 Lisboa, Portugal'
_publ_contact_author_email       ana.martins@ist.utl.pt
_publ_contact_author_fax         (+351)218464457
_publ_contact_author_name        'A. M. Martins'
_publ_section_title
;
 Toward the Understanding of Radical Reactions: Experimental and
 Computational Studies of Titanium(III) Diamine Bis(phenolate) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9427
_journal_page_last               9439
_journal_paper_doi               10.1021/ic401008y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C68 H108 Cl2 N4 O5 Ti2, 2(C48 H68 N2 O2 Ti)'
_chemical_formula_sum            'C164 H244 Cl2 N8 O9 Ti4'
_chemical_formula_weight         2734.17
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.793(7)
_cell_angle_beta                 100.552(7)
_cell_angle_gamma                101.118(7)
_cell_formula_units_Z            1
_cell_length_a                   14.886(2)
_cell_length_b                   16.062(3)
_cell_length_c                   19.861(4)
_cell_measurement_reflns_used    4842
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      1.41
_cell_volume                     4189.1(13)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            88824
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.41
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       prism
_exptl_crystal_F_000             1478
_exptl_crystal_recrystallization_method 'Diethyl Ether'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         14671
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1257P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2150
_reflns_number_gt                8388
_reflns_number_total             14671
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic401008y_si_002_1.cif
_cod_data_source_block           3.7
_cod_original_cell_volume        4189.1(12)
_cod_database_code               4335736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ti1 Ti 0.73795(5) 0.18326(5) 0.62750(4) 0.0197(2) Uani 1 1 d .
Ti2 Ti 0.61447(5) 0.58582(5) 0.02561(4) 0.0209(2) Uani 1 1 d .
O3 O 0.68137(18) 0.53170(19) 0.07985(14) 0.0200(6) Uani 1 1 d .
O2 O 0.79019(18) 0.24201(19) 0.57266(15) 0.0235(7) Uani 1 1 d .
O5 O 0.5000 0.5000 0.0000 0.0216(9) Uani 1 2 d S
O4 O 0.57323(18) 0.63748(19) -0.04017(15) 0.0225(7) Uani 1 1 d .
O1 O 0.72345(18) 0.1292(2) 0.69536(16) 0.0242(7) Uani 1 1 d .
N3 N 0.6607(2) 0.4957(2) -0.07032(18) 0.0200(8) Uani 1 1 d .
N2 N 0.7299(2) 0.0289(2) 0.52545(19) 0.0246(9) Uani 1 1 d .
N4 N 0.7701(2) 0.6807(2) 0.03597(19) 0.0248(9) Uani 1 1 d .
N1 N 0.8908(2) 0.1587(2) 0.65234(19) 0.0221(8) Uani 1 1 d .
C13 C 0.7507(3) -0.0137(3) 0.8011(2) 0.0240(10) Uani 1 1 d .
H13 H 0.7149 -0.0494 0.8200 0.029 Uiso 1 1 calc R
C16 C 0.8598(3) 0.0958(3) 0.7488(2) 0.0218(10) Uani 1 1 d .
C45 C 0.7121(3) 0.3981(3) -0.0007(2) 0.0190(9) Uani 1 1 d .
C40 C 0.7534(3) 0.3274(3) -0.0108(2) 0.0248(10) Uani 1 1 d .
H40 H 0.7511 0.2890 -0.0593 0.030 Uiso 1 1 calc R
C72 C 0.8101(3) 0.3652(3) 0.7588(2) 0.0218(10) Uani 1 1 d .
C35 C 0.5936(3) 0.4797(3) -0.1426(2) 0.0209(10) Uani 1 1 d .
H35A H 0.6105 0.4360 -0.1830 0.025 Uiso 1 1 calc R
H35B H 0.5301 0.4501 -0.1430 0.025 Uiso 1 1 calc R
C39 C 0.7990(3) 0.3106(3) 0.0490(3) 0.0271(11) Uani 1 1 d .
C22 C 0.8592(3) 0.2902(3) 0.4864(2) 0.0264(10) Uani 1 1 d .
C12 C 0.7055(3) 0.0328(3) 0.7649(2) 0.0234(10) Uani 1 1 d .
C36 C 0.7179(3) 0.4586(3) 0.0708(2) 0.0204(10) Uani 1 1 d .
C71 C 0.7197(3) 0.3092(3) 0.7020(2) 0.0273(11) Uani 1 1 d .
H71A H 0.6987 0.3438 0.6740 0.033 Uiso 1 1 calc R
H71B H 0.6714 0.2948 0.7261 0.033 Uiso 1 1 calc R
C11 C 0.7613(3) 0.0863(3) 0.7359(2) 0.0205(10) Uani 1 1 d .
C14 C 0.8478(3) -0.0097(3) 0.8106(2) 0.0253(10) Uani 1 1 d .
C2 C 0.8294(3) 0.0348(3) 0.5232(2) 0.0265(10) Uani 1 1 d .
H2A H 0.8491 0.0771 0.5004 0.032 Uiso 1 1 calc R
H2B H 0.8334 -0.0258 0.4923 0.032 Uiso 1 1 calc R
C25 C 1.0277(3) 0.2583(3) 0.5483(2) 0.0242(10) Uani 1 1 d .
H25 H 1.0835 0.2488 0.5701 0.029 Uiso 1 1 calc R
C78 C 0.5892(3) 0.1415(3) 0.5645(2) 0.0252(10) Uani 1 1 d .
H78A H 0.5876 0.1258 0.5123 0.030 Uiso 1 1 calc R
H78B H 0.5585 0.0847 0.5679 0.030 Uiso 1 1 calc R
C46 C 0.6509(3) 0.4017(3) -0.0684(2) 0.0220(10) Uani 1 1 d .
H46A H 0.6653 0.3622 -0.1125 0.026 Uiso 1 1 calc R
H46B H 0.5849 0.3753 -0.0723 0.026 Uiso 1 1 calc R
C59 C 0.7580(3) 0.5021(3) 0.2131(2) 0.0243(10) Uani 1 1 d .
C29 C 0.5949(3) 0.5594(3) -0.2293(2) 0.0244(10) Uani 1 1 d .
H29 H 0.6075 0.5087 -0.2630 0.029 Uiso 1 1 calc R
C27 C 0.9613(3) 0.2364(3) 0.6500(2) 0.0231(10) Uani 1 1 d .
H27A H 1.0240 0.2286 0.6642 0.028 Uiso 1 1 calc R
H27B H 0.9596 0.2936 0.6882 0.028 Uiso 1 1 calc R
C18 C 0.5714(3) 0.6382(3) -0.1081(2) 0.0207(10) Uani 1 1 d .
C24 C 1.0242(3) 0.2816(3) 0.4875(2) 0.0258(10) Uani 1 1 d .
C77 C 0.8387(3) 0.3490(3) 0.8232(2) 0.0302(11) Uani 1 1 d .
H77 H 0.7996 0.3015 0.8298 0.036 Uiso 1 1 calc R
C74 C 0.9579(3) 0.4878(4) 0.8049(3) 0.0446(14) Uani 1 1 d .
H74 H 0.9980 0.5344 0.7981 0.054 Uiso 1 1 calc R
C38 C 0.7989(3) 0.3693(3) 0.1200(2) 0.0248(10) Uani 1 1 d .
H38 H 0.8271 0.3584 0.1606 0.030 Uiso 1 1 calc R
C55 C 0.5827(3) 0.6283(3) -0.3277(2) 0.0296(11) Uani 1 1 d .
C37 C 0.7594(3) 0.4429(3) 0.1339(2) 0.0209(10) Uani 1 1 d .
C26 C 0.9507(3) 0.2485(3) 0.5780(2) 0.0202(10) Uani 1 1 d .
C15 C 0.9004(3) 0.0476(3) 0.7846(2) 0.0238(10) Uani 1 1 d .
H15 H 0.9651 0.0535 0.7916 0.029 Uiso 1 1 calc R
C30 C 0.5893(3) 0.5621(3) -0.1600(2) 0.0212(10) Uani 1 1 d .
C41 C 0.8949(3) -0.0672(3) 0.8459(2) 0.0261(10) Uani 1 1 d .
C23 C 0.9394(3) 0.2990(3) 0.4594(2) 0.0271(11) Uani 1 1 d .
H23 H 0.9363 0.3178 0.4200 0.033 Uiso 1 1 calc R
C20 C 0.5606(3) 0.7042(3) -0.1979(3) 0.0268(11) Uani 1 1 d .
H20 H 0.5515 0.7528 -0.2109 0.032 Uiso 1 1 calc R
C73 C 0.8728(3) 0.4354(3) 0.7509(3) 0.0350(12) Uani 1 1 d .
H73 H 0.8571 0.4473 0.7084 0.042 Uiso 1 1 calc R
C17 C 0.9213(3) 0.1656(3) 0.7304(2) 0.0217(10) Uani 1 1 d .
H17A H 0.9237 0.2272 0.7645 0.026 Uiso 1 1 calc R
H17B H 0.9855 0.1596 0.7395 0.026 Uiso 1 1 calc R
C28 C 0.5816(3) 0.6329(3) -0.2494(2) 0.0260(11) Uani 1 1 d .
C84 C 0.5105(3) 0.2577(3) 0.5425(3) 0.0323(12) Uani 1 1 d .
H84 H 0.5376 0.2533 0.5032 0.039 Uiso 1 1 calc R
C80 C 0.4874(3) 0.2150(3) 0.6425(3) 0.0333(12) Uani 1 1 d .
H80 H 0.4973 0.1806 0.6709 0.040 Uiso 1 1 calc R
C53 C 0.7486(3) 0.3884(3) 0.5180(3) 0.0364(12) Uani 1 1 d .
H53A H 0.8022 0.4427 0.5415 0.055 Uiso 1 1 calc R
H53B H 0.7357 0.3645 0.5542 0.055 Uiso 1 1 calc R
H53C H 0.6939 0.4044 0.4979 0.055 Uiso 1 1 calc R
C21 C 0.8650(3) 0.2602(3) 0.5455(2) 0.0248(10) Uani 1 1 d .
C47 C 0.5200(3) 0.7922(3) -0.0793(3) 0.0292(11) Uani 1 1 d .
C61 C 1.1093(3) 0.2902(3) 0.4557(2) 0.0294(11) Uani 1 1 d .
C33 C 0.5420(3) -0.0193(4) 0.6760(3) 0.0388(13) Uani 1 1 d .
H33A H 0.5671 0.0132 0.6482 0.058 Uiso 1 1 calc R
H33B H 0.4768 -0.0195 0.6723 0.058 Uiso 1 1 calc R
H33C H 0.5458 -0.0820 0.6558 0.058 Uiso 1 1 calc R
C19 C 0.5518(3) 0.7101(3) -0.1278(2) 0.0228(10) Uani 1 1 d .
C79 C 0.5290(3) 0.2046(3) 0.5831(2) 0.0251(11) Uani 1 1 d .
C76 C 0.9243(3) 0.4024(4) 0.8779(3) 0.0367(12) Uani 1 1 d .
H76 H 0.9412 0.3911 0.9206 0.044 Uiso 1 1 calc R
C49 C 0.5999(3) 0.8827(3) -0.0517(3) 0.0400(13) Uani 1 1 d .
H49A H 0.6181 0.8897 -0.0938 0.060 Uiso 1 1 calc R
H49B H 0.6539 0.8806 -0.0181 0.060 Uiso 1 1 calc R
H49C H 0.5778 0.9343 -0.0261 0.060 Uiso 1 1 calc R
C5 C 0.7618(3) 0.5360(3) -0.0677(3) 0.0266(11) Uani 1 1 d .
H5A H 0.7700 0.5109 -0.1176 0.032 Uiso 1 1 calc R
H5B H 0.8042 0.5179 -0.0357 0.032 Uiso 1 1 calc R
C6 C 0.7882(3) 0.6402(3) -0.0384(2) 0.0253(10) Uani 1 1 d .
H6A H 0.8550 0.6639 -0.0340 0.030 Uiso 1 1 calc R
H6B H 0.7512 0.6585 -0.0734 0.030 Uiso 1 1 calc R
C65 C 0.6544(3) 0.4939(4) 0.2162(3) 0.0360(12) Uani 1 1 d .
H65A H 0.6535 0.5312 0.2659 0.054 Uiso 1 1 calc R
H65B H 0.6219 0.4303 0.2033 0.054 Uiso 1 1 calc R
H65C H 0.6229 0.5150 0.1814 0.054 Uiso 1 1 calc R
C51 C 0.7706(3) 0.3148(3) 0.4547(3) 0.0318(11) Uani 1 1 d .
C31 C 0.6000(3) 0.0291(3) 0.7581(3) 0.0296(11) Uani 1 1 d .
C64 C 1.0916(3) 0.3219(4) 0.3908(3) 0.0377(12) Uani 1 1 d .
H64A H 1.1469 0.3266 0.3724 0.057 Uiso 1 1 calc R
H64B H 1.0792 0.3813 0.4086 0.057 Uiso 1 1 calc R
H64C H 1.0378 0.2774 0.3512 0.057 Uiso 1 1 calc R
C3 C 0.6917(3) -0.0504(3) 0.5440(3) 0.0293(11) Uani 1 1 d .
H3A H 0.7260 -0.0389 0.5937 0.044 Uiso 1 1 calc R
H3B H 0.6990 -0.1062 0.5090 0.044 Uiso 1 1 calc R
H3C H 0.6254 -0.0572 0.5411 0.044 Uiso 1 1 calc R
C60 C 0.8098(3) 0.6043(3) 0.2367(3) 0.0354(12) Uani 1 1 d .
H60A H 0.8079 0.6396 0.2866 0.053 Uiso 1 1 calc R
H60B H 0.7792 0.6272 0.2029 0.053 Uiso 1 1 calc R
H60C H 0.8749 0.6102 0.2355 0.053 Uiso 1 1 calc R
C67 C 0.8454(3) 0.2314(3) 0.0357(3) 0.0373(12) Uani 1 1 d .
C44 C 0.9138(4) -0.1450(4) 0.7831(3) 0.0407(13) Uani 1 1 d .
H44A H 0.9520 -0.1185 0.7578 0.061 Uiso 1 1 calc R
H44B H 0.8543 -0.1855 0.7481 0.061 Uiso 1 1 calc R
H44C H 0.9468 -0.1796 0.8042 0.061 Uiso 1 1 calc R
C66 C 0.8070(4) 0.4710(4) 0.2716(3) 0.0425(13) Uani 1 1 d .
H66A H 0.8050 0.5100 0.3204 0.064 Uiso 1 1 calc R
H66B H 0.8720 0.4758 0.2708 0.064 Uiso 1 1 calc R
H66C H 0.7744 0.4078 0.2599 0.064 Uiso 1 1 calc R
C1 C 0.8957(3) 0.0681(3) 0.5999(2) 0.0239(10) Uani 1 1 d .
H1A H 0.8803 0.0221 0.6202 0.029 Uiso 1 1 calc R
H1B H 0.9604 0.0737 0.5958 0.029 Uiso 1 1 calc R
C43 C 0.9898(3) -0.0066(3) 0.9032(3) 0.0386(12) Uani 1 1 d .
H43A H 0.9788 0.0421 0.9429 0.058 Uiso 1 1 calc R
H43B H 1.0305 0.0199 0.8793 0.058 Uiso 1 1 calc R
H43C H 1.0197 -0.0439 0.9233 0.058 Uiso 1 1 calc R
C52 C 0.6856(3) 0.2268(3) 0.4147(3) 0.0354(12) Uani 1 1 d .
H52A H 0.7011 0.1818 0.3750 0.053 Uiso 1 1 calc R
H52B H 0.6308 0.2423 0.3944 0.053 Uiso 1 1 calc R
H52C H 0.6720 0.2012 0.4500 0.053 Uiso 1 1 calc R
C32 C 0.5897(3) 0.1266(3) 0.7935(3) 0.0352(12) Uani 1 1 d .
H32A H 0.6161 0.1636 0.7694 0.053 Uiso 1 1 calc R
H32B H 0.6230 0.1541 0.8459 0.053 Uiso 1 1 calc R
H32C H 0.5235 0.1234 0.7877 0.053 Uiso 1 1 calc R
C54 C 0.7872(4) 0.3541(4) 0.3958(3) 0.0463(14) Uani 1 1 d .
H54A H 0.8007 0.3086 0.3552 0.069 Uiso 1 1 calc R
H54B H 0.8400 0.4091 0.4187 0.069 Uiso 1 1 calc R
H54C H 0.7311 0.3690 0.3769 0.069 Uiso 1 1 calc R
C62 C 1.1955(3) 0.3613(4) 0.5165(3) 0.0515(15) Uani 1 1 d .
H62A H 1.2492 0.3667 0.4964 0.077 Uiso 1 1 calc R
H62B H 1.2096 0.3418 0.5568 0.077 Uiso 1 1 calc R
H62C H 1.1824 0.4203 0.5350 0.077 Uiso 1 1 calc R
C50 C 0.4314(3) 0.8008(4) -0.1274(3) 0.0429(13) Uani 1 1 d .
H50A H 0.4456 0.8078 -0.1707 0.064 Uiso 1 1 calc R
H50B H 0.4138 0.8540 -0.0985 0.064 Uiso 1 1 calc R
H50C H 0.3797 0.7459 -0.1431 0.064 Uiso 1 1 calc R
C83 C 0.4544(3) 0.3155(4) 0.5585(3) 0.0423(13) Uani 1 1 d .
H83 H 0.4424 0.3486 0.5294 0.051 Uiso 1 1 calc R
C8 C 0.8480(3) 0.6831(3) 0.0955(2) 0.0324(12) Uani 1 1 d .
H8A H 0.8355 0.7096 0.1432 0.049 Uiso 1 1 calc R
H8B H 0.9072 0.7203 0.0960 0.049 Uiso 1 1 calc R
H8C H 0.8520 0.6212 0.0860 0.049 Uiso 1 1 calc R
C81 C 0.4322(3) 0.2750(4) 0.6596(3) 0.0446(14) Uani 1 1 d .
H81 H 0.4062 0.2819 0.6998 0.054 Uiso 1 1 calc R
C48 C 0.4918(4) 0.7818(4) -0.0117(3) 0.0408(13) Uani 1 1 d .
H48A H 0.4419 0.7253 -0.0284 0.061 Uiso 1 1 calc R
H48B H 0.4698 0.8336 0.0138 0.061 Uiso 1 1 calc R
H48C H 0.5461 0.7801 0.0219 0.061 Uiso 1 1 calc R
C34 C 0.5557(3) -0.0257(3) 0.7990(3) 0.0341(12) Uani 1 1 d .
H34A H 0.5905 0.0021 0.8510 0.051 Uiso 1 1 calc R
H34B H 0.5584 -0.0886 0.7772 0.051 Uiso 1 1 calc R
H34C H 0.4906 -0.0250 0.7943 0.051 Uiso 1 1 calc R
C42 C 0.8333(3) -0.1102(4) 0.8850(3) 0.0392(13) Uani 1 1 d .
H42A H 0.8211 -0.0620 0.9244 0.059 Uiso 1 1 calc R
H42B H 0.8659 -0.1453 0.9058 0.059 Uiso 1 1 calc R
H42C H 0.7740 -0.1505 0.8495 0.059 Uiso 1 1 calc R
C4 C 0.6744(3) 0.0069(3) 0.4491(2) 0.0340(12) Uani 1 1 d .
H4A H 0.6089 0.0024 0.4480 0.051 Uiso 1 1 calc R
H4B H 0.6794 -0.0511 0.4155 0.051 Uiso 1 1 calc R
H4C H 0.6987 0.0551 0.4338 0.051 Uiso 1 1 calc R
C75 C 0.9843(3) 0.4724(4) 0.8682(3) 0.0449(14) Uani 1 1 d .
H75 H 1.0415 0.5083 0.9042 0.054 Uiso 1 1 calc R
C63 C 1.1299(4) 0.1960(4) 0.4272(3) 0.0545(16) Uani 1 1 d .
H63A H 1.1836 0.2008 0.4070 0.082 Uiso 1 1 calc R
H63B H 1.0752 0.1509 0.3888 0.082 Uiso 1 1 calc R
H63C H 1.1436 0.1772 0.4679 0.082 Uiso 1 1 calc R
C7 C 0.7702(3) 0.7778(3) 0.0504(3) 0.0398(13) Uani 1 1 d .
H7A H 0.7587 0.8064 0.0982 0.060 Uiso 1 1 calc R
H7B H 0.7212 0.7784 0.0119 0.060 Uiso 1 1 calc R
H7C H 0.8310 0.8117 0.0505 0.060 Uiso 1 1 calc R
C58 C 0.6441(4) 0.5701(5) -0.3617(3) 0.0663(18) Uani 1 1 d U
H58A H 0.7085 0.5964 -0.3305 0.099 Uiso 1 1 calc R
H58B H 0.6424 0.5689 -0.4106 0.099 Uiso 1 1 calc R
H58C H 0.6206 0.5080 -0.3658 0.099 Uiso 1 1 calc R
C57 C 0.4823(4) 0.5837(4) -0.3786(3) 0.0554(16) Uani 1 1 d .
H57A H 0.4413 0.6194 -0.3587 0.083 Uiso 1 1 calc R
H57B H 0.4602 0.5218 -0.3819 0.083 Uiso 1 1 calc R
H57C H 0.4816 0.5816 -0.4276 0.083 Uiso 1 1 calc R
C56 C 0.6196(5) 0.7227(4) -0.3270(3) 0.077(2) Uani 1 1 d U
H56A H 0.6835 0.7508 -0.2951 0.115 Uiso 1 1 calc R
H56B H 0.5798 0.7608 -0.3085 0.115 Uiso 1 1 calc R
H56C H 0.6190 0.7166 -0.3769 0.115 Uiso 1 1 calc R
C82 C 0.4155(4) 0.3252(4) 0.6170(3) 0.0529(16) Uani 1 1 d .
H82 H 0.3779 0.3654 0.6282 0.063 Uiso 1 1 calc R
C68 C 0.7677(4) 0.1401(4) -0.0022(4) 0.0610(17) Uani 1 1 d .
H68A H 0.7960 0.0896 -0.0108 0.091 Uiso 1 1 calc R
H68B H 0.7315 0.1357 -0.0492 0.091 Uiso 1 1 calc R
H68C H 0.7266 0.1371 0.0293 0.091 Uiso 1 1 calc R
C70 C 0.9021(7) 0.2339(6) 0.1082(4) 0.129(4) Uani 1 1 d U
H70A H 0.9520 0.2911 0.1336 0.193 Uiso 1 1 calc R
H70B H 0.9294 0.1827 0.0975 0.193 Uiso 1 1 calc R
H70C H 0.8608 0.2294 0.1394 0.193 Uiso 1 1 calc R
Cl1 Cl 0.61056(10) 0.69930(11) 0.13136(9) 0.0613(4) Uani 1 1 d .
C69 C 0.9095(5) 0.2341(5) -0.0152(5) 0.089(2) Uani 1 1 d U
H69A H 0.9598 0.2911 0.0083 0.133 Uiso 1 1 calc R
H69B H 0.8730 0.2301 -0.0619 0.133 Uiso 1 1 calc R
H69C H 0.9363 0.1827 -0.0241 0.133 Uiso 1 1 calc R
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'
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
O2 Ti1 O1 162.94(12) .
O2 Ti1 C71 92.12(15) .
O1 Ti1 C71 90.72(15) .
O2 Ti1 C78 98.42(14) .
O1 Ti1 C78 98.41(14) .
C71 Ti1 C78 89.87(16) .
O2 Ti1 N1 82.57(12) .
O1 Ti1 N1 81.18(11) .
C71 Ti1 N1 117.28(14) .
C78 Ti1 N1 152.83(15) .
O2 Ti1 N2 88.14(12) .
O1 Ti1 N2 92.00(12) .
C71 Ti1 N2 169.86(13) .
C78 Ti1 N2 80.07(14) .
N1 Ti1 N2 72.81(11) .
O5 Ti2 O4 94.70(9) .
O5 Ti2 O3 94.50(9) .
O4 Ti2 O3 165.19(12) .
O5 Ti2 Cl1 102.46(5) .
O4 Ti2 Cl1 97.14(10) .
O3 Ti2 Cl1 92.17(9) .
O5 Ti2 N3 93.12(9) .
O4 Ti2 N3 84.20(12) .
O3 Ti2 N3 83.73(12) .
Cl1 Ti2 N3 164.17(9) .
O5 Ti2 N4 168.69(9) .
O4 Ti2 N4 82.32(12) .
O3 Ti2 N4 86.42(12) .
Cl1 Ti2 N4 88.76(9) .
N3 Ti2 N4 75.75(12) .
C36 O3 Ti2 142.1(3) .
C21 O2 Ti1 146.0(3) .
Ti2 O5 Ti2 180.00(5) 2_665
C18 O4 Ti2 144.6(3) .
C11 O1 Ti1 146.5(3) .
C35 N3 C5 111.0(3) .
C35 N3 C46 105.9(3) .
C5 N3 C46 108.8(3) .
C35 N3 Ti2 108.9(2) .
C5 N3 Ti2 112.8(2) .
C46 N3 Ti2 109.2(2) .
C4 N2 C2 106.7(3) .
C4 N2 C3 106.5(3) .
C2 N2 C3 109.8(3) .
C4 N2 Ti1 117.3(3) .
C2 N2 Ti1 104.9(2) .
C3 N2 Ti1 111.4(3) .
C8 N4 C7 107.6(3) .
C8 N4 C6 110.4(3) .
C7 N4 C6 107.1(3) .
C8 N4 Ti2 113.5(3) .
C7 N4 Ti2 111.9(2) .
C6 N4 Ti2 106.1(2) .
C1 N1 C27 110.6(3) .
C1 N1 C17 108.7(3) .
C27 N1 C17 104.8(3) .
C1 N1 Ti1 113.5(2) .
C27 N1 Ti1 108.2(2) .
C17 N1 Ti1 110.7(2) .
C12 C13 C14 123.6(4) .
C12 C13 H13 118.2 .
C14 C13 H13 118.2 .
C15 C16 C11 119.9(4) .
C15 C16 C17 120.1(4) .
C11 C16 C17 119.7(4) .
C40 C45 C36 120.1(4) .
C40 C45 C46 118.5(4) .
C36 C45 C46 120.9(4) .
C45 C40 C39 122.2(4) .
C45 C40 H40 118.9 .
C39 C40 H40 118.9 .
C73 C72 C77 116.6(4) .
C73 C72 C71 122.1(4) .
C77 C72 C71 121.3(4) .
C30 C35 N3 117.6(3) .
C30 C35 H35A 107.9 .
N3 C35 H35A 107.9 .
C30 C35 H35B 107.9 .
N3 C35 H35B 107.9 .
H35A C35 H35B 107.2 .
C38 C39 C40 116.3(4) .
C38 C39 C67 122.9(4) .
C40 C39 C67 120.9(4) .
C23 C22 C21 116.6(4) .
C23 C22 C51 121.4(4) .
C21 C22 C51 122.0(4) .
C13 C12 C11 117.2(4) .
C13 C12 C31 121.8(4) .
C11 C12 C31 121.1(4) .
O3 C36 C45 119.2(4) .
O3 C36 C37 120.5(4) .
C45 C36 C37 120.3(4) .
C72 C71 Ti1 109.6(3) .
C72 C71 H71A 109.7 .
Ti1 C71 H71A 109.7 .
C72 C71 H71B 109.7 .
Ti1 C71 H71B 109.7 .
H71A C71 H71B 108.2 .
O1 C11 C16 117.6(4) .
O1 C11 C12 122.3(3) .
C16 C11 C12 120.1(4) .
C15 C14 C13 116.8(4) .
C15 C14 C41 120.3(4) .
C13 C14 C41 122.8(4) .
N2 C2 C1 111.9(3) .
N2 C2 H2A 109.2 .
C1 C2 H2A 109.2 .
N2 C2 H2B 109.2 .
C1 C2 H2B 109.2 .
H2A C2 H2B 107.9 .
C24 C25 C26 122.2(4) .
C24 C25 H25 118.9 .
C26 C25 H25 118.9 .
C79 C78 Ti1 120.8(3) .
C79 C78 H78A 107.1 .
Ti1 C78 H78A 107.1 .
C79 C78 H78B 107.1 .
Ti1 C78 H78B 107.1 .
H78A C78 H78B 106.8 .
N3 C46 C45 116.8(3) .
N3 C46 H46A 108.1 .
C45 C46 H46A 108.1 .
N3 C46 H46B 108.1 .
C45 C46 H46B 108.1 .
H46A C46 H46B 107.3 .
C37 C59 C60 111.4(3) .
C37 C59 C65 109.5(3) .
C60 C59 C65 108.8(4) .
C37 C59 C66 112.0(4) .
C60 C59 C66 107.0(4) .
C65 C59 C66 107.9(4) .
C30 C29 C28 120.6(4) .
C30 C29 H29 119.7 .
C28 C29 H29 119.7 .
N1 C27 C26 118.2(3) .
N1 C27 H27A 107.8 .
C26 C27 H27A 107.8 .
N1 C27 H27B 107.8 .
C26 C27 H27B 107.8 .
H27A C27 H27B 107.1 .
O4 C18 C30 116.4(4) .
O4 C18 C19 123.2(4) .
C30 C18 C19 120.4(4) .
C25 C24 C23 115.9(4) .
C25 C24 C61 120.9(4) .
C23 C24 C61 123.2(4) .
C76 C77 C72 121.7(4) .
C76 C77 H77 119.2 .
C72 C77 H77 119.2 .
C75 C74 C73 121.3(5) .
C75 C74 H74 119.3 .
C73 C74 H74 119.3 .
C37 C38 C39 124.2(4) .
C37 C38 H38 117.9 .
C39 C38 H38 117.9 .
C56 C55 C58 106.9(5) .
C56 C55 C57 109.3(5) .
C58 C55 C57 107.3(4) .
C56 C55 C28 112.2(4) .
C58 C55 C28 112.4(4) .
C57 C55 C28 108.6(4) .
C38 C37 C36 116.6(4) .
C38 C37 C59 121.4(4) .
C36 C37 C59 121.9(4) .
C25 C26 C21 120.4(4) .
C25 C26 C27 120.6(4) .
C21 C26 C27 118.6(4) .
C16 C15 C14 122.2(4) .
C16 C15 H15 118.9 .
C14 C15 H15 118.9 .
C29 C30 C18 120.6(4) .
C29 C30 C35 119.7(4) .
C18 C30 C35 119.4(4) .
C42 C41 C43 108.1(4) .
C42 C41 C44 108.9(4) .
C43 C41 C44 108.7(4) .
C42 C41 C14 112.9(4) .
C43 C41 C14 110.3(4) .
C44 C41 C14 107.9(3) .
C22 C23 C24 124.8(4) .
C22 C23 H23 117.6 .
C24 C23 H23 117.6 .
C28 C20 C19 125.6(4) .
C28 C20 H20 117.2 .
C19 C20 H20 117.2 .
C74 C73 C72 121.5(5) .
C74 C73 H73 119.2 .
C72 C73 H73 119.2 .
N1 C17 C16 115.9(3) .
N1 C17 H17A 108.3 .
C16 C17 H17A 108.3 .
N1 C17 H17B 108.3 .
C16 C17 H17B 108.3 .
H17A C17 H17B 107.4 .
C20 C28 C29 116.6(4) .
C20 C28 C55 122.2(4) .
C29 C28 C55 120.9(4) .
C83 C84 C79 122.3(5) .
C83 C84 H84 118.9 .
C79 C84 H84 118.9 .
C81 C80 C79 121.3(5) .
C81 C80 H80 119.4 .
C79 C80 H80 119.4 .
C51 C53 H53A 109.5 .
C51 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
C51 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
O2 C21 C26 117.7(4) .
O2 C21 C22 122.4(4) .
C26 C21 C22 119.9(4) .
C48 C47 C49 108.9(4) .
C48 C47 C50 106.2(4) .
C49 C47 C50 108.4(4) .
C48 C47 C19 114.5(4) .
C49 C47 C19 109.5(3) .
C50 C47 C19 109.2(4) .
C62 C61 C24 109.5(4) .
C62 C61 C63 109.3(4) .
C24 C61 C63 108.9(4) .
C62 C61 C64 107.9(4) .
C24 C61 C64 112.0(4) .
C63 C61 C64 109.2(4) .
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 .
C20 C19 C18 115.9(4) .
C20 C19 C47 118.5(4) .
C18 C19 C47 125.6(4) .
C84 C79 C80 116.4(4) .
C84 C79 C78 121.5(4) .
C80 C79 C78 122.1(4) .
C75 C76 C77 119.8(5) .
C75 C76 H76 120.1 .
C77 C76 H76 120.1 .
C47 C49 H49A 109.5 .
C47 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
C47 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
N3 C5 C6 111.9(3) .
N3 C5 H5A 109.2 .
C6 C5 H5A 109.2 .
N3 C5 H5B 109.2 .
C6 C5 H5B 109.2 .
H5A C5 H5B 107.9 .
N4 C6 C5 110.6(3) .
N4 C6 H6A 109.5 .
C5 C6 H6A 109.5 .
N4 C6 H6B 109.5 .
C5 C6 H6B 109.5 .
H6A C6 H6B 108.1 .
C59 C65 H65A 109.5 .
C59 C65 H65B 109.5 .
H65A C65 H65B 109.5 .
C59 C65 H65C 109.5 .
H65A C65 H65C 109.5 .
H65B C65 H65C 109.5 .
C53 C51 C22 109.6(4) .
C53 C51 C52 111.1(4) .
C22 C51 C52 109.9(4) .
C53 C51 C54 108.2(4) .
C22 C51 C54 111.0(4) .
C52 C51 C54 107.0(4) .
C32 C31 C33 110.9(4) .
C32 C31 C34 106.4(4) .
C33 C31 C34 106.6(4) .
C32 C31 C12 110.3(3) .
C33 C31 C12 110.2(4) .
C34 C31 C12 112.4(4) .
C61 C64 H64A 109.5 .
C61 C64 H64B 109.5 .
H64A C64 H64B 109.5 .
C61 C64 H64C 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
N2 C3 H3A 109.5 .
N2 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
N2 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C59 C60 H60A 109.5 .
C59 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C59 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
C70 C67 C69 109.5(6) .
C70 C67 C68 107.5(5) .
C69 C67 C68 108.3(5) .
C70 C67 C39 112.0(4) .
C69 C67 C39 110.8(4) .
C68 C67 C39 108.6(4) .
C41 C44 H44A 109.5 .
C41 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C41 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C59 C66 H66A 109.5 .
C59 C66 H66B 109.5 .
H66A C66 H66B 109.5 .
C59 C66 H66C 109.5 .
H66A C66 H66C 109.5 .
H66B C66 H66C 109.5 .
N1 C1 C2 113.0(3) .
N1 C1 H1A 109.0 .
C2 C1 H1A 109.0 .
N1 C1 H1B 109.0 .
C2 C1 H1B 109.0 .
H1A C1 H1B 107.8 .
C41 C43 H43A 109.5 .
C41 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C41 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C51 C52 H52A 109.5 .
C51 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C51 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
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 .
C51 C54 H54A 109.5 .
C51 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C51 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C61 C62 H62A 109.5 .
C61 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C61 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C47 C50 H50A 109.5 .
C47 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C47 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C84 C83 C82 120.3(5) .
C84 C83 H83 119.9 .
C82 C83 H83 119.9 .
N4 C8 H8A 109.5 .
N4 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
N4 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C80 C81 C82 119.8(5) .
C80 C81 H81 120.1 .
C82 C81 H81 120.1 .
C47 C48 H48A 109.5 .
C47 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C47 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C31 C34 H34A 109.5 .
C31 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C31 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
N2 C4 H4A 109.5 .
N2 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
N2 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C74 C75 C76 119.0(4) .
C74 C75 H75 120.5 .
C76 C75 H75 120.5 .
C61 C63 H63A 109.5 .
C61 C63 H63B 109.5 .
H63A C63 H63B 109.5 .
C61 C63 H63C 109.5 .
H63A C63 H63C 109.5 .
H63B C63 H63C 109.5 .
N4 C7 H7A 109.5 .
N4 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
N4 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C55 C58 H58A 109.5 .
C55 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C55 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
C55 C57 H57A 109.5 .
C55 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
C55 C57 H57C 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
C55 C56 H56A 109.5 .
C55 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C55 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C83 C82 C81 119.9(5) .
C83 C82 H82 120.0 .
C81 C82 H82 120.0 .
C67 C68 H68A 109.5 .
C67 C68 H68B 109.5 .
H68A C68 H68B 109.5 .
C67 C68 H68C 109.5 .
H68A C68 H68C 109.5 .
H68B C68 H68C 109.5 .
C67 C70 H70A 109.5 .
C67 C70 H70B 109.5 .
H70A C70 H70B 109.5 .
C67 C70 H70C 109.5 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
C67 C69 H69A 109.5 .
C67 C69 H69B 109.5 .
H69A C69 H69B 109.5 .
C67 C69 H69C 109.5 .
H69A C69 H69C 109.5 .
H69B C69 H69C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O2 1.854(3) .
Ti1 O1 1.866(3) .
Ti1 C71 2.142(5) .
Ti1 C78 2.177(4) .
Ti1 N1 2.377(3) .
Ti1 N2 2.549(4) .
Ti2 O5 1.8280(8) .
Ti2 O4 1.856(3) .
Ti2 O3 1.874(3) .
Ti2 Cl1 2.2593(18) .
Ti2 N3 2.260(3) .
Ti2 N4 2.443(3) .
O3 C36 1.356(5) .
O2 C21 1.351(5) .
O5 Ti2 1.8280(8) 2_665
O4 C18 1.349(5) .
O1 C11 1.349(5) .
N3 C35 1.496(5) .
N3 C5 1.502(5) .
N3 C46 1.503(5) .
N2 C4 1.469(5) .
N2 C2 1.476(5) .
N2 C3 1.486(5) .
N4 C8 1.481(5) .
N4 C7 1.483(6) .
N4 C6 1.486(5) .
N1 C1 1.484(5) .
N1 C27 1.488(5) .
N1 C17 1.490(5) .
C13 C12 1.387(6) .
C13 C14 1.409(6) .
C13 H13 0.9300 .
C16 C15 1.370(6) .
C16 C11 1.411(5) .
C16 C17 1.501(6) .
C45 C40 1.364(6) .
C45 C36 1.384(6) .
C45 C46 1.506(5) .
C40 C39 1.395(6) .
C40 H40 0.9300 .
C72 C73 1.392(6) .
C72 C77 1.403(6) .
C72 C71 1.466(6) .
C35 C30 1.491(6) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C39 C38 1.391(6) .
C39 C67 1.528(6) .
C22 C23 1.398(6) .
C22 C21 1.413(6) .
C22 C51 1.537(6) .
C12 C11 1.417(6) .
C12 C31 1.539(6) .
C36 C37 1.420(6) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C14 C15 1.392(6) .
C14 C41 1.537(6) .
C2 C1 1.499(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C25 C24 1.381(6) .
C25 C26 1.389(6) .
C25 H25 0.9300 .
C78 C79 1.474(6) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C59 C37 1.528(6) .
C59 C60 1.530(6) .
C59 C65 1.538(6) .
C59 C66 1.541(6) .
C29 C30 1.380(6) .
C29 C28 1.410(6) .
C29 H29 0.9300 .
C27 C26 1.496(6) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C18 C30 1.400(6) .
C18 C19 1.407(6) .
C24 C23 1.405(6) .
C24 C61 1.521(6) .
C77 C76 1.397(6) .
C77 H77 0.9300 .
C74 C75 1.368(7) .
C74 C73 1.384(6) .
C74 H74 0.9300 .
C38 C37 1.383(6) .
C38 H38 0.9300 .
C55 C56 1.504(7) .
C55 C58 1.508(7) .
C55 C57 1.514(6) .
C55 C28 1.532(6) .
C26 C21 1.398(6) .
C15 H15 0.9300 .
C41 C42 1.524(6) .
C41 C43 1.527(6) .
C41 C44 1.533(6) .
C23 H23 0.9300 .
C20 C28 1.371(6) .
C20 C19 1.393(6) .
C20 H20 0.9300 .
C73 H73 0.9300 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C84 C83 1.360(7) .
C84 C79 1.396(6) .
C84 H84 0.9300 .
C80 C81 1.377(7) .
C80 C79 1.404(6) .
C80 H80 0.9300 .
C53 C51 1.527(7) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C47 C48 1.531(6) .
C47 C49 1.536(6) .
C47 C50 1.540(6) .
C47 C19 1.549(6) .
C61 C62 1.516(6) .
C61 C63 1.528(7) .
C61 C64 1.542(6) .
C33 C31 1.529(6) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C76 C75 1.388(7) .
C76 H76 0.9300 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C5 C6 1.505(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C51 C52 1.541(6) .
C51 C54 1.550(6) .
C31 C32 1.522(7) .
C31 C34 1.532(6) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C67 C70 1.513(8) .
C67 C69 1.516(8) .
C67 C68 1.516(7) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C83 C82 1.365(8) .
C83 H83 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C81 C82 1.382(8) .
C81 H81 0.9300 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C75 H75 0.9300 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C82 H82 0.9300 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
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
O5 Ti2 O3 C36 75.1(4)
O4 Ti2 O3 C36 -53.2(7)
Cl1 Ti2 O3 C36 177.7(4)
N3 Ti2 O3 C36 -17.6(4)
N4 Ti2 O3 C36 -93.6(4)
O1 Ti1 O2 C21 26.0(8)
C71 Ti1 O2 C21 125.4(5)
C78 Ti1 O2 C21 -144.4(5)
N1 Ti1 O2 C21 8.1(5)
N2 Ti1 O2 C21 -64.8(5)
O5 Ti2 O4 C18 -98.2(4)
O3 Ti2 O4 C18 30.0(8)
Cl1 Ti2 O4 C18 158.6(4)
N3 Ti2 O4 C18 -5.6(4)
N4 Ti2 O4 C18 70.8(4)
O2 Ti1 O1 C11 -25.2(8)
C71 Ti1 O1 C11 -124.8(5)
C78 Ti1 O1 C11 145.2(5)
N1 Ti1 O1 C11 -7.3(5)
N2 Ti1 O1 C11 65.0(5)
O5 Ti2 N3 C35 62.5(2)
O4 Ti2 N3 C35 -31.9(2)
O3 Ti2 N3 C35 156.7(3)
Cl1 Ti2 N3 C35 -127.7(3)
N4 Ti2 N3 C35 -115.5(3)
O5 Ti2 N3 C5 -173.8(2)
O4 Ti2 N3 C5 91.8(3)
O3 Ti2 N3 C5 -79.6(3)
Cl1 Ti2 N3 C5 -4.0(5)
N4 Ti2 N3 C5 8.2(3)
O5 Ti2 N3 C46 -52.8(2)
O4 Ti2 N3 C46 -147.2(2)
O3 Ti2 N3 C46 41.4(2)
Cl1 Ti2 N3 C46 117.1(4)
N4 Ti2 N3 C46 129.3(2)
O2 Ti1 N2 C4 -58.5(3)
O1 Ti1 N2 C4 138.5(3)
C71 Ti1 N2 C4 33.1(9)
C78 Ti1 N2 C4 40.3(3)
N1 Ti1 N2 C4 -141.3(3)
O2 Ti1 N2 C2 59.6(3)
O1 Ti1 N2 C2 -103.3(3)
C71 Ti1 N2 C2 151.2(8)
C78 Ti1 N2 C2 158.5(3)
N1 Ti1 N2 C2 -23.2(2)
O2 Ti1 N2 C3 178.3(3)
O1 Ti1 N2 C3 15.4(3)
C71 Ti1 N2 C3 -90.0(9)
C78 Ti1 N2 C3 -82.8(3)
N1 Ti1 N2 C3 95.5(3)
O5 Ti2 N4 C8 -112.9(5)
O4 Ti2 N4 C8 171.8(3)
O3 Ti2 N4 C8 -17.8(3)
Cl1 Ti2 N4 C8 74.4(3)
N3 Ti2 N4 C8 -102.3(3)
O5 Ti2 N4 C7 125.0(5)
O4 Ti2 N4 C7 49.7(3)
O3 Ti2 N4 C7 -140.0(3)
Cl1 Ti2 N4 C7 -47.7(3)
N3 Ti2 N4 C7 135.6(3)
O5 Ti2 N4 C6 8.5(6)
O4 Ti2 N4 C6 -66.8(3)
O3 Ti2 N4 C6 103.5(3)
Cl1 Ti2 N4 C6 -164.2(2)
N3 Ti2 N4 C6 19.1(2)
O2 Ti1 N1 C1 -93.9(3)
O1 Ti1 N1 C1 91.3(3)
C71 Ti1 N1 C1 177.6(3)
C78 Ti1 N1 C1 0.1(5)
N2 Ti1 N1 C1 -3.5(3)
O2 Ti1 N1 C27 29.3(3)
O1 Ti1 N1 C27 -145.5(3)
C71 Ti1 N1 C27 -59.3(3)
C78 Ti1 N1 C27 123.2(4)
N2 Ti1 N1 C27 119.6(3)
O2 Ti1 N1 C17 143.5(3)
O1 Ti1 N1 C17 -31.3(3)
C71 Ti1 N1 C17 55.0(3)
C78 Ti1 N1 C17 -122.5(4)
N2 Ti1 N1 C17 -126.1(3)
C36 C45 C40 C39 2.6(6)
C46 C45 C40 C39 -170.1(4)
C5 N3 C35 C30 -61.4(4)
C46 N3 C35 C30 -179.3(3)
Ti2 N3 C35 C30 63.4(4)
C45 C40 C39 C38 1.0(6)
C45 C40 C39 C67 -179.3(4)
C14 C13 C12 C11 0.5(6)
C14 C13 C12 C31 -177.9(4)
Ti2 O3 C36 C45 3.5(6)
Ti2 O3 C36 C37 -175.0(3)
C40 C45 C36 O3 176.0(3)
C46 C45 C36 O3 -11.4(5)
C40 C45 C36 C37 -5.5(6)
C46 C45 C36 C37 167.1(4)
C73 C72 C71 Ti1 95.2(4)
C77 C72 C71 Ti1 -83.2(4)
O2 Ti1 C71 C72 -81.0(3)
O1 Ti1 C71 C72 82.1(3)
C78 Ti1 C71 C72 -179.4(3)
N1 Ti1 C71 C72 1.7(4)
N2 Ti1 C71 C72 -172.3(7)
Ti1 O1 C11 C16 19.0(7)
Ti1 O1 C11 C12 -160.6(4)
C15 C16 C11 O1 -174.8(4)
C17 C16 C11 O1 11.3(6)
C15 C16 C11 C12 4.8(6)
C17 C16 C11 C12 -169.0(4)
C13 C12 C11 O1 175.4(4)
C31 C12 C11 O1 -6.3(6)
C13 C12 C11 C16 -4.3(6)
C31 C12 C11 C16 174.1(4)
C12 C13 C14 C15 2.8(6)
C12 C13 C14 C41 -175.5(4)
C4 N2 C2 C1 173.3(4)
C3 N2 C2 C1 -71.6(4)
Ti1 N2 C2 C1 48.2(4)
O2 Ti1 C78 C79 -87.3(4)
O1 Ti1 C78 C79 95.5(3)
C71 Ti1 C78 C79 4.8(4)
N1 Ti1 C78 C79 -177.5(3)
N2 Ti1 C78 C79 -173.9(4)
C35 N3 C46 C45 179.6(3)
C5 N3 C46 C45 60.3(4)
Ti2 N3 C46 C45 -63.2(4)
C40 C45 C46 N3 -139.4(4)
C36 C45 C46 N3 47.9(5)
C1 N1 C27 C26 62.7(4)
C17 N1 C27 C26 179.7(4)
Ti1 N1 C27 C26 -62.2(4)
Ti2 O4 C18 C30 18.6(6)
Ti2 O4 C18 C19 -162.0(3)
C26 C25 C24 C23 2.8(6)
C26 C25 C24 C61 -179.1(4)
C73 C72 C77 C76 1.9(6)
C71 C72 C77 C76 -179.6(4)
C40 C39 C38 C37 -1.9(6)
C67 C39 C38 C37 178.4(4)
C39 C38 C37 C36 -0.8(6)
C39 C38 C37 C59 177.4(4)
O3 C36 C37 C38 -177.0(3)
C45 C36 C37 C38 4.5(5)
O3 C36 C37 C59 4.8(6)
C45 C36 C37 C59 -173.6(3)
C60 C59 C37 C38 121.4(4)
C65 C59 C37 C38 -118.1(4)
C66 C59 C37 C38 1.6(5)
C60 C59 C37 C36 -60.5(5)
C65 C59 C37 C36 59.9(5)
C66 C59 C37 C36 179.6(4)
C24 C25 C26 C21 1.5(7)
C24 C25 C26 C27 -171.4(4)
N1 C27 C26 C25 -129.9(4)
N1 C27 C26 C21 57.0(5)
C11 C16 C15 C14 -1.5(7)
C17 C16 C15 C14 172.4(4)
C13 C14 C15 C16 -2.3(6)
C41 C14 C15 C16 176.1(4)
C28 C29 C30 C18 -0.6(6)
C28 C29 C30 C35 173.7(3)
O4 C18 C30 C29 -175.9(3)
C19 C18 C30 C29 4.6(6)
O4 C18 C30 C35 9.7(5)
C19 C18 C30 C35 -169.7(4)
N3 C35 C30 C29 131.3(4)
N3 C35 C30 C18 -54.2(5)
C15 C14 C41 C42 168.5(4)
C13 C14 C41 C42 -13.3(6)
C15 C14 C41 C43 47.4(5)
C13 C14 C41 C43 -134.3(4)
C15 C14 C41 C44 -71.2(5)
C13 C14 C41 C44 107.1(5)
C21 C22 C23 C24 -1.0(7)
C51 C22 C23 C24 177.3(4)
C25 C24 C23 C22 -3.1(7)
C61 C24 C23 C22 178.8(4)
C75 C74 C73 C72 0.4(8)
C77 C72 C73 C74 -1.5(7)
C71 C72 C73 C74 -180.0(4)
C1 N1 C17 C16 -63.4(4)
C27 N1 C17 C16 178.4(3)
Ti1 N1 C17 C16 62.0(4)
C15 C16 C17 N1 131.9(4)
C11 C16 C17 N1 -54.3(5)
C19 C20 C28 C29 0.3(6)
C19 C20 C28 C55 175.3(4)
C30 C29 C28 C20 -1.8(5)
C30 C29 C28 C55 -176.9(3)
C56 C55 C28 C20 36.0(6)
C58 C55 C28 C20 156.4(4)
C57 C55 C28 C20 -85.0(5)
C56 C55 C28 C29 -149.2(5)
C58 C55 C28 C29 -28.7(6)
C57 C55 C28 C29 89.9(5)
Ti1 O2 C21 C26 -18.6(7)
Ti1 O2 C21 C22 161.5(4)
C25 C26 C21 O2 174.4(4)
C27 C26 C21 O2 -12.6(6)
C25 C26 C21 C22 -5.8(6)
C27 C26 C21 C22 167.3(4)
C23 C22 C21 O2 -174.8(4)
C51 C22 C21 O2 7.0(7)
C23 C22 C21 C26 5.4(6)
C51 C22 C21 C26 -172.9(4)
C25 C24 C61 C62 -57.2(6)
C23 C24 C61 C62 120.8(5)
C25 C24 C61 C63 62.3(5)
C23 C24 C61 C63 -119.7(5)
C25 C24 C61 C64 -176.9(4)
C23 C24 C61 C64 1.1(6)
C28 C20 C19 C18 3.5(6)
C28 C20 C19 C47 -175.3(4)
O4 C18 C19 C20 174.7(3)
C30 C18 C19 C20 -5.9(5)
O4 C18 C19 C47 -6.6(6)
C30 C18 C19 C47 172.8(4)
C48 C47 C19 C20 167.5(4)
C49 C47 C19 C20 -69.9(5)
C50 C47 C19 C20 48.6(5)
C48 C47 C19 C18 -11.2(6)
C49 C47 C19 C18 111.4(4)
C50 C47 C19 C18 -130.0(4)
C83 C84 C79 C80 -0.9(6)
C83 C84 C79 C78 179.3(4)
C81 C80 C79 C84 -0.5(6)
C81 C80 C79 C78 179.3(4)
Ti1 C78 C79 C84 99.3(4)
Ti1 C78 C79 C80 -80.5(5)
C72 C77 C76 C75 -1.2(7)
C35 N3 C5 C6 87.0(4)
C46 N3 C5 C6 -156.8(3)
Ti2 N3 C5 C6 -35.5(4)
C8 N4 C6 C5 79.4(4)
C7 N4 C6 C5 -163.7(3)
Ti2 N4 C6 C5 -44.0(4)
N3 C5 C6 N4 55.0(4)
C23 C22 C51 C53 -122.9(4)
C21 C22 C51 C53 55.3(6)
C23 C22 C51 C52 114.7(5)
C21 C22 C51 C52 -67.1(5)
C23 C22 C51 C54 -3.5(6)
C21 C22 C51 C54 174.7(4)
C13 C12 C31 C32 121.7(5)
C11 C12 C31 C32 -56.5(5)
C13 C12 C31 C33 -115.5(5)
C11 C12 C31 C33 66.2(5)
C13 C12 C31 C34 3.2(6)
C11 C12 C31 C34 -175.0(4)
C38 C39 C67 C70 -8.2(8)
C40 C39 C67 C70 172.1(6)
C38 C39 C67 C69 -130.8(5)
C40 C39 C67 C69 49.5(6)
C38 C39 C67 C68 110.3(5)
C40 C39 C67 C68 -69.3(6)
C27 N1 C1 C2 -90.9(4)
C17 N1 C1 C2 154.6(3)
Ti1 N1 C1 C2 30.9(4)
N2 C2 C1 N1 -56.0(5)
C79 C84 C83 C82 1.6(7)
C79 C80 C81 C82 1.2(7)
C73 C74 C75 C76 0.3(8)
C77 C76 C75 C74 0.1(7)
C84 C83 C82 C81 -0.9(8)
C80 C81 C82 C83 -0.5(8)
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 0.500 148 2 ' '
2 0.215 1.009 0.747 228 3 ' '
3 0.784 0.991 0.253 227 3 ' '
