#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:14:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179368 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/65/4326523.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_4326523
loop_
_publ_author_name
'Cesar M. Manna'
'Gad Armony'
'Edit Y. Tshuva'
_publ_section_title
;
 New Insights on the Active Species and Mechanism of Cytotoxicity of
 Salan-Ti(IV) Complexes: A Stereochemical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10284
_journal_page_last               10291
_journal_paper_doi               10.1021/ic201340m
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C88 H112 N8 O12 Ti4, C H2 Cl2'
_chemical_formula_sum            'C89 H114 Cl2 N8 O12 Ti4'
_chemical_formula_weight         1750.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 100.928(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.568(3)
_cell_length_b                   13.3559(15)
_cell_length_c                   31.153(4)
_cell_measurement_temperature    173(1)
_cell_volume                     9220(2)
_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      173(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            50725
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       needle
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         19798
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1140P)²+23.0109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                16893
_reflns_number_total             19798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201340m_si_002_3.cif
_cod_data_source_block           Ti4(u_O)4(r,r_L1)4
_cod_original_cell_volume        9219.4(18)
_cod_database_code               4326523
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
C1 C 0.3822(3) -0.2280(4) 0.49834(18) 0.0175(12) Uani 1 1 d .
C2 C 0.4050(3) -0.3196(6) 0.4871(2) 0.0367(17) Uani 1 1 d .
H2 H 0.4261 -0.3215 0.4634 0.044 Uiso 1 1 calc R
C3 C 0.3983(3) -0.4049(5) 0.5084(3) 0.0351(17) Uani 1 1 d .
H3 H 0.4151 -0.4654 0.5000 0.042 Uiso 1 1 calc R
C4 C 0.3670(3) -0.4057(6) 0.5427(3) 0.0395(18) Uani 1 1 d .
C5 C 0.3454(3) -0.3138(6) 0.5542(2) 0.0324(15) Uani 1 1 d .
H5 H 0.3249 -0.3122 0.5782 0.039 Uiso 1 1 calc R
C6 C 0.3517(2) -0.2257(5) 0.5331(2) 0.0213(12) Uani 1 1 d .
C7 C 0.3327(3) -0.1321(5) 0.5543(2) 0.0289(14) Uani 1 1 d .
H7A H 0.2959 -0.1481 0.5660 0.035 Uiso 1 1 calc R
H7B H 0.3649 -0.1153 0.5796 0.035 Uiso 1 1 calc R
C8 C 0.3134(3) 0.0491(5) 0.5535(2) 0.0221(13) Uani 1 1 d .
H8 H 0.3491 0.0509 0.5781 0.026 Uiso 1 1 calc R
C9 C 0.2565(3) 0.0453(6) 0.5742(2) 0.0338(16) Uani 1 1 d .
H9A H 0.2200 0.0438 0.5508 0.041 Uiso 1 1 calc R
H9B H 0.2570 -0.0163 0.5919 0.041 Uiso 1 1 calc R
C10 C 0.2546(3) 0.1368(6) 0.6030(2) 0.0388(18) Uani 1 1 d .
H10A H 0.2175 0.1346 0.6156 0.047 Uiso 1 1 calc R
H10B H 0.2897 0.1354 0.6275 0.047 Uiso 1 1 calc R
C11 C 0.2555(4) 0.2326(6) 0.5775(3) 0.044(2) Uani 1 1 d .
H11A H 0.2568 0.2904 0.5976 0.052 Uiso 1 1 calc R
H11B H 0.2181 0.2376 0.5552 0.052 Uiso 1 1 calc R
C12 C 0.3102(3) 0.2365(5) 0.5552(2) 0.0292(14) Uani 1 1 d .
H12A H 0.3074 0.2970 0.5365 0.035 Uiso 1 1 calc R
H12B H 0.3474 0.2422 0.5777 0.035 Uiso 1 1 calc R
C13 C 0.3151(3) 0.1441(5) 0.5270(2) 0.0229(13) Uani 1 1 d .
H13 H 0.2796 0.1436 0.5023 0.028 Uiso 1 1 calc R
C14 C 0.3708(3) 0.2204(5) 0.4733(2) 0.0280(14) Uani 1 1 d .
H14A H 0.3610 0.2865 0.4846 0.034 Uiso 1 1 calc R
H14B H 0.4120 0.2246 0.4669 0.034 Uiso 1 1 calc R
C15 C 0.3272(3) 0.1997(5) 0.4314(2) 0.0261(14) Uani 1 1 d .
C16 C 0.3122(3) 0.2807(6) 0.4023(2) 0.0328(16) Uani 1 1 d .
H16 H 0.3285 0.3448 0.4110 0.039 Uiso 1 1 calc R
C17 C 0.2754(3) 0.2717(7) 0.3622(2) 0.0403(19) Uani 1 1 d .
C18 C 0.2492(3) 0.1779(7) 0.3513(2) 0.041(2) Uani 1 1 d .
H18 H 0.2220 0.1704 0.3242 0.050 Uiso 1 1 calc R
C19 C 0.2616(3) 0.0961(6) 0.3784(2) 0.0287(15) Uani 1 1 d .
H19 H 0.2429 0.0334 0.3702 0.034 Uiso 1 1 calc R
C20 C 0.3026(3) 0.1066(5) 0.4186(2) 0.0227(13) Uani 1 1 d .
C21 C 0.3588(5) -0.5011(7) 0.5691(4) 0.065(3) Uani 1 1 d .
H21A H 0.3182 -0.5283 0.5591 0.097 Uiso 1 1 calc R
H21B H 0.3642 -0.4844 0.6002 0.097 Uiso 1 1 calc R
H21C H 0.3889 -0.5512 0.5648 0.097 Uiso 1 1 calc R
C22 C 0.2601(4) 0.3592(8) 0.3316(3) 0.059(3) Uani 1 1 d .
H22A H 0.2179 0.3783 0.3303 0.089 Uiso 1 1 calc R
H22B H 0.2662 0.3404 0.3024 0.089 Uiso 1 1 calc R
H22C H 0.2863 0.4159 0.3424 0.089 Uiso 1 1 calc R
C23 C 0.4892(3) 0.2406(5) 0.3947(2) 0.0328(16) Uani 1 1 d .
C24 C 0.4965(3) 0.3325(6) 0.4128(3) 0.0415(18) Uani 1 1 d .
H24 H 0.5208 0.3401 0.4410 0.050 Uiso 1 1 calc R
C25 C 0.4685(4) 0.4186(7) 0.3906(4) 0.063(3) Uani 1 1 d .
H25 H 0.4746 0.4818 0.4047 0.075 Uiso 1 1 calc R
C26 C 0.4336(4) 0.4136(6) 0.3503(4) 0.052(2) Uani 1 1 d .
C27 C 0.4239(4) 0.3162(6) 0.3321(3) 0.0420(19) Uani 1 1 d .
H27 H 0.3979 0.3081 0.3046 0.050 Uiso 1 1 calc R
C28 C 0.4512(3) 0.2327(5) 0.3534(2) 0.0311(15) Uani 1 1 d .
C29 C 0.4407(3) 0.1310(5) 0.3297(2) 0.0265(14) Uani 1 1 d .
H29A H 0.4089 0.1382 0.3033 0.032 Uiso 1 1 calc R
H29B H 0.4783 0.1095 0.3204 0.032 Uiso 1 1 calc R
C30 C 0.4046(3) -0.0412(4) 0.33590(18) 0.0198(12) Uani 1 1 d .
H30 H 0.4370 -0.0615 0.3198 0.024 Uiso 1 1 calc R
C31 C 0.3441(3) -0.0358(5) 0.3031(2) 0.0261(14) Uani 1 1 d .
H31A H 0.3124 -0.0103 0.3183 0.031 Uiso 1 1 calc R
H31B H 0.3481 0.0123 0.2796 0.031 Uiso 1 1 calc R
C32 C 0.3249(3) -0.1356(6) 0.2830(2) 0.0356(17) Uani 1 1 d .
H32A H 0.3543 -0.1585 0.2652 0.043 Uiso 1 1 calc R
H32B H 0.2850 -0.1293 0.2635 0.043 Uiso 1 1 calc R
C33 C 0.3212(4) -0.2131(6) 0.3192(3) 0.0417(19) Uani 1 1 d .
H33A H 0.2893 -0.1929 0.3353 0.050 Uiso 1 1 calc R
H33B H 0.3101 -0.2792 0.3057 0.050 Uiso 1 1 calc R
C34 C 0.3796(3) -0.2216(5) 0.3503(2) 0.0310(15) Uani 1 1 d .
H34A H 0.4107 -0.2483 0.3348 0.037 Uiso 1 1 calc R
H34B H 0.3752 -0.2694 0.3738 0.037 Uiso 1 1 calc R
C35 C 0.4004(3) -0.1199(5) 0.37067(18) 0.0201(11) Uani 1 1 d .
H35 H 0.3684 -0.0967 0.3866 0.024 Uiso 1 1 calc R
C36 C 0.5020(3) -0.2052(5) 0.3983(2) 0.0247(13) Uani 1 1 d .
H36A H 0.4809 -0.2705 0.3955 0.030 Uiso 1 1 calc R
H36B H 0.5335 -0.2076 0.4251 0.030 Uiso 1 1 calc R
C37 C 0.5321(3) -0.1919(5) 0.3598(2) 0.0232(13) Uani 1 1 d .
C38 C 0.5452(3) -0.2768(5) 0.3361(2) 0.0331(16) Uani 1 1 d .
H38 H 0.5324 -0.3409 0.3439 0.040 Uiso 1 1 calc R
C39 C 0.5760(3) -0.2693(6) 0.3022(2) 0.0328(16) Uani 1 1 d .
C40 C 0.5932(3) -0.1756(6) 0.2901(2) 0.0371(17) Uani 1 1 d .
H40 H 0.6130 -0.1694 0.2659 0.044 Uiso 1 1 calc R
C41 C 0.5816(3) -0.0898(6) 0.3130(2) 0.0296(15) Uani 1 1 d .
H41 H 0.5941 -0.0260 0.3045 0.036 Uiso 1 1 calc R
C42 C 0.5517(3) -0.0979(5) 0.3483(2) 0.0213(13) Uani 1 1 d .
C43 C 0.4034(5) 0.5012(8) 0.3266(5) 0.093(4) Uani 1 1 d .
H43A H 0.4003 0.5550 0.3475 0.140 Uiso 1 1 calc R
H43B H 0.3629 0.4820 0.3115 0.140 Uiso 1 1 calc R
H43C H 0.4270 0.5246 0.3052 0.140 Uiso 1 1 calc R
C44 C 0.5901(5) -0.3634(7) 0.2786(3) 0.054(2) Uani 1 1 d .
H44A H 0.6199 -0.3477 0.2604 0.081 Uiso 1 1 calc R
H44B H 0.5530 -0.3883 0.2600 0.081 Uiso 1 1 calc R
H44C H 0.6064 -0.4147 0.3001 0.081 Uiso 1 1 calc R
C45 C 0.6333(3) 0.9352(5) 0.1547(2) 0.0237(13) Uani 1 1 d .
C46 C 0.6788(3) 0.9123(6) 0.1903(2) 0.0358(17) Uani 1 1 d .
H46 H 0.6967 0.8476 0.1929 0.043 Uiso 1 1 calc R
C47 C 0.6977(4) 0.9831(7) 0.2216(3) 0.052(2) Uani 1 1 d .
H47 H 0.7272 0.9655 0.2464 0.062 Uiso 1 1 calc R
C48 C 0.6757(5) 1.0780(10) 0.2182(3) 0.076(4) Uani 1 1 d .
C49 C 0.6303(4) 1.1036(7) 0.1815(3) 0.051(2) Uani 1 1 d .
H49 H 0.6144 1.1697 0.1786 0.062 Uiso 1 1 calc R
C50 C 0.6092(3) 1.0322(5) 0.1500(2) 0.0287(14) Uani 1 1 d .
C51 C 0.5609(3) 1.0573(5) 0.1117(2) 0.0238(13) Uani 1 1 d .
H51A H 0.5430 1.1225 0.1173 0.029 Uiso 1 1 calc R
H51B H 0.5798 1.0654 0.0857 0.029 Uiso 1 1 calc R
C52 C 0.4721(3) 0.9707(4) 0.13480(19) 0.0195(12) Uani 1 1 d .
H52 H 0.4320 0.9480 0.1182 0.023 Uiso 1 1 calc R
C53 C 0.4607(3) 1.0680(5) 0.1567(2) 0.0299(15) Uani 1 1 d .
H53A H 0.4414 1.1163 0.1342 0.036 Uiso 1 1 calc R
H53B H 0.4997 1.0968 0.1714 0.036 Uiso 1 1 calc R
C54 C 0.4204(3) 1.0525(6) 0.1900(2) 0.0376(17) Uani 1 1 d .
H54A H 0.3797 1.0313 0.1750 0.045 Uiso 1 1 calc R
H54B H 0.4163 1.1161 0.2055 0.045 Uiso 1 1 calc R
C55 C 0.4482(3) 0.9714(6) 0.2232(2) 0.0359(17) Uani 1 1 d .
H55A H 0.4877 0.9951 0.2394 0.043 Uiso 1 1 calc R
H55B H 0.4215 0.9606 0.2445 0.043 Uiso 1 1 calc R
C56 C 0.4569(3) 0.8725(6) 0.2008(2) 0.0302(14) Uani 1 1 d .
H56A H 0.4170 0.8453 0.1870 0.036 Uiso 1 1 calc R
H56B H 0.4764 0.8237 0.2230 0.036 Uiso 1 1 calc R
C57 C 0.4958(3) 0.8860(5) 0.16615(18) 0.0224(12) Uani 1 1 d .
H57 H 0.5375 0.9040 0.1814 0.027 Uiso 1 1 calc R
C58 C 0.5314(3) 0.7093(5) 0.1634(2) 0.0275(14) Uani 1 1 d .
H58A H 0.5140 0.6957 0.1897 0.033 Uiso 1 1 calc R
H58B H 0.5746 0.7258 0.1732 0.033 Uiso 1 1 calc R
C59 C 0.5259(3) 0.6181(5) 0.1355(2) 0.0303(15) Uani 1 1 d .
C60 C 0.5055(3) 0.5269(6) 0.1513(3) 0.0413(18) Uani 1 1 d .
H60 H 0.4941 0.5274 0.1792 0.050 Uiso 1 1 calc R
C61 C 0.5012(4) 0.4379(6) 0.1287(3) 0.048(2) Uani 1 1 d .
C62 C 0.5162(4) 0.4386(6) 0.0882(3) 0.048(2) Uani 1 1 d .
H62 H 0.5126 0.3790 0.0713 0.058 Uiso 1 1 calc R
C63 C 0.5375(3) 0.5294(6) 0.0708(3) 0.0393(17) Uani 1 1 d .
H63 H 0.5488 0.5285 0.0429 0.047 Uiso 1 1 calc R
C64 C 0.5416(3) 0.6179(5) 0.0945(2) 0.0265(14) Uani 1 1 d .
C65 C 0.6990(8) 1.1570(13) 0.2517(5) 0.119(5) Uiso 1 1 d .
H65A H 0.6670 1.1761 0.2674 0.178 Uiso 1 1 calc R
H65B H 0.7117 1.2159 0.2369 0.178 Uiso 1 1 calc R
H65C H 0.7335 1.1304 0.2724 0.178 Uiso 1 1 calc R
C66 C 0.4810(5) 0.3404(7) 0.1439(4) 0.072(3) Uani 1 1 d .
H66A H 0.4978 0.2857 0.1290 0.108 Uiso 1 1 calc R
H66B H 0.4368 0.3370 0.1371 0.108 Uiso 1 1 calc R
H66C H 0.4949 0.3343 0.1755 0.108 Uiso 1 1 calc R
C67 C 0.3875(3) 1.0980(5) 0.0050(2) 0.0244(13) Uani 1 1 d .
C68 C 0.4166(3) 1.1901(5) 0.0193(2) 0.0305(15) Uani 1 1 d .
H68 H 0.4503 1.1898 0.0428 0.037 Uiso 1 1 calc R
C69 C 0.3970(3) 1.2780(5) 0.0000(3) 0.0362(17) Uani 1 1 d .
H69 H 0.4174 1.3382 0.0100 0.043 Uiso 1 1 calc R
C70 C 0.3475(3) 1.2819(5) -0.0341(3) 0.0363(17) Uani 1 1 d .
C71 C 0.3212(3) 1.1912(5) -0.0495(2) 0.0274(14) Uani 1 1 d .
H71 H 0.2895 1.1916 -0.0743 0.033 Uiso 1 1 calc R
C72 C 0.3397(3) 1.1001(4) -0.0298(2) 0.0214(12) Uani 1 1 d .
C73 C 0.3088(3) 1.0075(5) -0.0527(2) 0.0246(13) Uani 1 1 d .
H73A H 0.2666 1.0255 -0.0654 0.030 Uiso 1 1 calc R
H73B H 0.3292 0.9905 -0.0772 0.030 Uiso 1 1 calc R
C74 C 0.2859(3) 0.8285(5) -0.0533(2) 0.0260(13) Uani 1 1 d .
H74 H 0.3099 0.8241 -0.0772 0.031 Uiso 1 1 calc R
C75 C 0.2188(3) 0.8353(6) -0.0751(2) 0.0335(15) Uani 1 1 d .
H75A H 0.1936 0.8358 -0.0523 0.040 Uiso 1 1 calc R
H75B H 0.2114 0.8985 -0.0919 0.040 Uiso 1 1 calc R
C76 C 0.2014(3) 0.7468(5) -0.1055(3) 0.0345(17) Uani 1 1 d .
H76A H 0.2254 0.7482 -0.1290 0.041 Uiso 1 1 calc R
H76B H 0.1582 0.7516 -0.1192 0.041 Uiso 1 1 calc R
C77 C 0.2130(3) 0.6480(6) -0.0801(3) 0.0394(18) Uani 1 1 d .
H77A H 0.2045 0.5912 -0.1007 0.047 Uiso 1 1 calc R
H77B H 0.1852 0.6430 -0.0591 0.047 Uiso 1 1 calc R
C78 C 0.2785(3) 0.6413(5) -0.0551(2) 0.0320(15) Uani 1 1 d .
H78A H 0.2830 0.5806 -0.0365 0.038 Uiso 1 1 calc R
H78B H 0.3057 0.6343 -0.0764 0.038 Uiso 1 1 calc R
C79 C 0.2972(3) 0.7329(5) -0.0266(2) 0.0228(13) Uani 1 1 d .
H79 H 0.2727 0.7350 -0.0030 0.027 Uiso 1 1 calc R
C80 C 0.3776(3) 0.6533(5) 0.0300(2) 0.0243(13) Uani 1 1 d .
H80A H 0.4219 0.6446 0.0371 0.029 Uiso 1 1 calc R
H80B H 0.3598 0.5883 0.0191 0.029 Uiso 1 1 calc R
C81 C 0.3558(3) 0.6785(5) 0.0714(2) 0.0247(13) Uani 1 1 d .
C82 C 0.3545(3) 0.6004(6) 0.1016(2) 0.0323(15) Uani 1 1 d .
H82 H 0.3660 0.5350 0.0944 0.039 Uiso 1 1 calc R
C83 C 0.3375(3) 0.6147(6) 0.1406(2) 0.0401(18) Uani 1 1 d .
C84 C 0.3185(3) 0.7119(7) 0.1509(2) 0.043(2) Uani 1 1 d .
H84 H 0.3045 0.7224 0.1775 0.052 Uiso 1 1 calc R
C85 C 0.3202(3) 0.7902(6) 0.1231(2) 0.0320(15) Uani 1 1 d .
H85 H 0.3078 0.8548 0.1307 0.038 Uiso 1 1 calc R
C86 C 0.3403(3) 0.7762(5) 0.0830(2) 0.0212(12) Uani 1 1 d .
C87 C 0.3237(4) 1.3805(6) -0.0545(4) 0.064(3) Uani 1 1 d .
H87A H 0.3217 1.3775 -0.0862 0.096 Uiso 1 1 calc R
H87B H 0.3507 1.4349 -0.0421 0.096 Uiso 1 1 calc R
H87C H 0.2832 1.3928 -0.0485 0.096 Uiso 1 1 calc R
C88 C 0.3389(5) 0.5253(9) 0.1731(3) 0.069(3) Uani 1 1 d .
H88A H 0.3003 0.4895 0.1668 0.104 Uiso 1 1 calc R
H88B H 0.3456 0.5508 0.2032 0.104 Uiso 1 1 calc R
H88C H 0.3717 0.4795 0.1699 0.104 Uiso 1 1 calc R
C89 C 0.4221(7) 0.301(2) 0.6821(5) 0.075(8) Uani 0.50 1 d P
H89A H 0.4164 0.2387 0.6644 0.091 Uiso 0.50 1 calc PR
H89B H 0.4501 0.3443 0.6698 0.091 Uiso 0.50 1 calc PR
C90 C 0.6761(12) 0.506(2) 0.1765(9) 0.109(11) Uani 0.50 1 d P
H90A H 0.6371 0.5332 0.1815 0.131 Uiso 0.50 1 calc PR
H90B H 0.6756 0.5124 0.1448 0.131 Uiso 0.50 1 calc PR
Cl1 Cl 0.35314(15) 0.3612(3) 0.67684(11) 0.0370(8) Uani 0.50 1 d P
Cl2 Cl 0.4560(3) 0.2689(10) 0.73504(16) 0.181(6) Uani 0.50 1 d P
Cl3 Cl 0.6745(6) 0.3916(12) 0.1860(5) 0.227(8) Uani 0.50 1 d P
Cl4 Cl 0.7288(4) 0.5838(11) 0.2011(4) 0.177(6) Uani 0.50 1 d P
N1 N 0.3202(2) -0.0416(4) 0.52659(16) 0.0209(11) Uani 1 1 d .
H1N H 0.2886 -0.0567 0.5087 0.031 Uiso 1 1 d R
N2 N 0.3702(2) 0.1425(4) 0.50850(16) 0.0229(11) Uani 1 1 d .
H2N H 0.4008 0.1603 0.5314 0.034 Uiso 1 1 d R
N3 N 0.4223(2) 0.0538(4) 0.35881(16) 0.0209(10) Uani 1 1 d .
H3N H 0.3820 0.0785 0.3683 0.031 Uiso 1 1 d R
N4 N 0.4577(2) -0.1255(4) 0.40368(15) 0.0172(9) Uani 1 1 d .
H4N H 0.4514 -0.1379 0.4386 0.026 Uiso 1 1 d R
N5 N 0.5122(2) 0.9836(4) 0.10139(15) 0.0203(10) Uani 1 1 d .
H5N H 0.4969 1.0053 0.0769 0.030 Uiso 1 1 d R
N6 N 0.4999(2) 0.7965(4) 0.13962(15) 0.0207(11) Uani 1 1 d .
H6N H 0.4591 0.7833 0.1287 0.031 Uiso 1 1 d R
N7 N 0.3078(2) 0.9180(4) -0.02612(16) 0.0203(10) Uani 1 1 d .
H7N H 0.2799 0.9352 -0.0094 0.030 Uiso 1 1 d R
N8 N 0.3631(2) 0.7284(4) -0.00562(16) 0.0209(11) Uani 1 1 d .
H8N H 0.3838 0.7091 -0.0274 0.025 Uiso 1 1 calc R
O1 O 0.43604(17) 0.0374(3) 0.44928(13) 0.0208(9) Uani 1 1 d .
O2 O 0.44346(17) -0.0140(3) 0.53920(13) 0.0232(9) Uani 1 1 d .
O3 O 0.38959(19) -0.1456(3) 0.47426(14) 0.0272(10) Uani 1 1 d .
O4 O 0.31375(18) 0.0223(4) 0.44391(14) 0.0264(9) Uani 1 1 d .
O5 O 0.5174(2) 0.1610(3) 0.41448(14) 0.0269(10) Uani 1 1 d .
O6 O 0.54204(18) -0.0157(3) 0.37032(14) 0.0237(9) Uani 1 1 d .
O7 O 0.46133(18) 0.8260(3) 0.05164(12) 0.0196(8) Uani 1 1 d .
O8 O 0.57482(17) 0.8830(3) 0.03700(13) 0.0211(9) Uani 1 1 d .
O9 O 0.61356(19) 0.8637(3) 0.12583(14) 0.0252(9) Uani 1 1 d .
O10 O 0.5623(2) 0.6991(3) 0.07837(14) 0.0242(9) Uani 1 1 d .
O11 O 0.40763(19) 1.0156(3) 0.02760(13) 0.0212(9) Uani 1 1 d .
O12 O 0.34243(18) 0.8557(3) 0.05717(14) 0.0235(9) Uani 1 1 d .
Ti1 Ti 0.38925(4) -0.00577(8) 0.48436(3) 0.0168(2) Uani 1 1 d .
Ti2 Ti 0.50000(5) 0.02160(8) 0.41706(3) 0.0174(2) Uani 1 1 d .
Ti3 Ti 0.54367(4) 0.83791(8) 0.08077(3) 0.0161(2) Uani 1 1 d .
Ti4 Ti 0.39781(4) 0.87688(8) 0.01703(3) 0.0160(2) Uani 1 1 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 0.0000 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
_geom_angle_site_symmetry_3
O3 C1 C6 122.8(5) . .
O3 C1 C2 118.7(5) . .
C6 C1 C2 118.5(6) . .
C3 C2 C1 122.4(7) . .
C3 C2 H2 118.8 . .
C1 C2 H2 118.8 . .
C2 C3 C4 120.7(7) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C3 C4 C5 116.5(7) . .
C3 C4 C21 123.0(7) . .
C5 C4 C21 120.5(7) . .
C6 C5 C4 124.1(6) . .
C6 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
C5 C6 C1 117.9(6) . .
C5 C6 C7 115.9(6) . .
C1 C6 C7 125.6(6) . .
N1 C7 C6 117.2(5) . .
N1 C7 H7A 108.0 . .
C6 C7 H7A 108.0 . .
N1 C7 H7B 108.0 . .
C6 C7 H7B 108.0 . .
H7A C7 H7B 107.2 . .
N1 C8 C13 110.8(5) . .
N1 C8 C9 112.9(5) . .
C13 C8 C9 111.2(5) . .
N1 C8 H8 107.2 . .
C13 C8 H8 107.2 . .
C9 C8 H8 107.2 . .
C10 C9 C8 109.9(6) . .
C10 C9 H9A 109.7 . .
C8 C9 H9A 109.7 . .
C10 C9 H9B 109.7 . .
C8 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C11 C10 C9 111.4(6) . .
C11 C10 H10A 109.3 . .
C9 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
C10 C11 C12 111.3(6) . .
C10 C11 H11A 109.4 . .
C12 C11 H11A 109.4 . .
C10 C11 H11B 109.4 . .
C12 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C13 C12 C11 112.7(6) . .
C13 C12 H12A 109.1 . .
C11 C12 H12A 109.1 . .
C13 C12 H12B 109.1 . .
C11 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
N2 C13 C8 108.1(5) . .
N2 C13 C12 113.3(5) . .
C8 C13 C12 110.5(5) . .
N2 C13 H13 108.2 . .
C8 C13 H13 108.2 . .
C12 C13 H13 108.2 . .
C15 C14 N2 114.2(5) . .
C15 C14 H14A 108.7 . .
N2 C14 H14A 108.7 . .
C15 C14 H14B 108.7 . .
N2 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
C20 C15 C16 118.0(6) . .
C20 C15 C14 125.0(6) . .
C16 C15 C14 117.0(6) . .
C17 C16 C15 123.3(7) . .
C17 C16 H16 118.3 . .
C15 C16 H16 118.3 . .
C16 C17 C18 117.1(7) . .
C16 C17 C22 122.4(8) . .
C18 C17 C22 120.4(7) . .
C19 C18 C17 122.3(7) . .
C19 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C18 C19 C20 119.1(7) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
O4 C20 C15 123.5(5) . .
O4 C20 C19 116.5(6) . .
C15 C20 C19 120.0(6) . .
C4 C21 H21A 109.5 . .
C4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 C24 121.5(7) . .
O5 C23 C28 121.3(6) . .
C24 C23 C28 117.1(7) . .
C23 C24 C25 121.5(8) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
C26 C25 C24 122.6(8) . .
C26 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
C25 C26 C27 115.7(8) . .
C25 C26 C43 123.9(10) . .
C27 C26 C43 120.3(10) . .
C28 C27 C26 121.9(7) . .
C28 C27 H27 119.1 . .
C26 C27 H27 119.1 . .
C27 C28 C23 121.1(7) . .
C27 C28 C29 117.9(6) . .
C23 C28 C29 120.9(6) . .
N3 C29 C28 110.8(5) . .
N3 C29 H29A 109.5 . .
C28 C29 H29A 109.5 . .
N3 C29 H29B 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
N3 C30 C35 107.3(4) . .
N3 C30 C31 113.9(5) . .
C35 C30 C31 109.7(5) . .
N3 C30 H30 108.6 . .
C35 C30 H30 108.6 . .
C31 C30 H30 108.6 . .
C32 C31 C30 112.6(5) . .
C32 C31 H31A 109.1 . .
C30 C31 H31A 109.1 . .
C32 C31 H31B 109.1 . .
C30 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C31 C32 C33 110.0(6) . .
C31 C32 H32A 109.7 . .
C33 C32 H32A 109.7 . .
C31 C32 H32B 109.7 . .
C33 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
C34 C33 C32 111.4(6) . .
C34 C33 H33A 109.4 . .
C32 C33 H33A 109.4 . .
C34 C33 H33B 109.4 . .
C32 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C33 C34 C35 111.4(6) . .
C33 C34 H34A 109.3 . .
C35 C34 H34A 109.3 . .
C33 C34 H34B 109.3 . .
C35 C34 H34B 109.3 . .
H34A C34 H34B 108.0 . .
N4 C35 C30 111.2(5) . .
N4 C35 C34 113.3(5) . .
C30 C35 C34 111.9(5) . .
N4 C35 H35 106.6 . .
C30 C35 H35 106.6 . .
C34 C35 H35 106.6 . .
N4 C36 C37 115.0(5) . .
N4 C36 H36A 108.5 . .
C37 C36 H36A 108.5 . .
N4 C36 H36B 108.5 . .
C37 C36 H36B 108.5 . .
H36A C36 H36B 107.5 . .
C42 C37 C38 118.7(6) . .
C42 C37 C36 121.6(6) . .
C38 C37 C36 119.6(6) . .
C39 C38 C37 121.9(7) . .
C39 C38 H38 119.1 . .
C37 C38 H38 119.1 . .
C38 C39 C40 119.0(6) . .
C38 C39 C44 119.7(7) . .
C40 C39 C44 121.3(7) . .
C39 C40 C41 120.9(6) . .
C39 C40 H40 119.6 . .
C41 C40 H40 119.6 . .
C40 C41 C42 120.1(7) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
O6 C42 C37 121.2(5) . .
O6 C42 C41 119.4(6) . .
C37 C42 C41 119.5(6) . .
C26 C43 H43A 109.5 . .
C26 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C26 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C39 C44 H44A 109.5 . .
C39 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C39 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O9 C45 C46 118.9(6) . .
O9 C45 C50 121.3(5) . .
C46 C45 C50 119.8(6) . .
C47 C46 C45 119.9(8) . .
C47 C46 H46 120.1 . .
C45 C46 H46 120.1 . .
C48 C47 C46 122.0(8) . .
C48 C47 H47 119.0 . .
C46 C47 H47 119.0 . .
C47 C48 C49 118.9(9) . .
C47 C48 C65 121.6(10) . .
C49 C48 C65 119.5(13) . .
C50 C49 C48 120.1(9) . .
C50 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
C49 C50 C45 119.2(7) . .
C49 C50 C51 120.8(7) . .
C45 C50 C51 120.0(6) . .
N5 C51 C50 115.3(5) . .
N5 C51 H51A 108.5 . .
C50 C51 H51A 108.5 . .
N5 C51 H51B 108.5 . .
C50 C51 H51B 108.5 . .
H51A C51 H51B 107.5 . .
C53 C52 N5 112.8(5) . .
C53 C52 C57 114.7(5) . .
N5 C52 C57 110.0(5) . .
C53 C52 H52 106.2 . .
N5 C52 H52 106.2 . .
C57 C52 H52 106.2 . .
C52 C53 C54 111.5(6) . .
C52 C53 H53A 109.3 . .
C54 C53 H53A 109.3 . .
C52 C53 H53B 109.3 . .
C54 C53 H53B 109.3 . .
H53A C53 H53B 108.0 . .
C53 C54 C55 109.4(6) . .
C53 C54 H54A 109.8 . .
C55 C54 H54A 109.8 . .
C53 C54 H54B 109.8 . .
C55 C54 H54B 109.8 . .
H54A C54 H54B 108.2 . .
C56 C55 C54 111.9(6) . .
C56 C55 H55A 109.2 . .
C54 C55 H55A 109.2 . .
C56 C55 H55B 109.2 . .
C54 C55 H55B 109.2 . .
H55A C55 H55B 107.9 . .
C55 C56 C57 111.3(6) . .
C55 C56 H56A 109.4 . .
C57 C56 H56A 109.4 . .
C55 C56 H56B 109.4 . .
C57 C56 H56B 109.4 . .
H56A C56 H56B 108.0 . .
N6 C57 C52 107.2(4) . .
N6 C57 C56 114.1(5) . .
C52 C57 C56 111.3(5) . .
N6 C57 H57 108.0 . .
C52 C57 H57 108.0 . .
C56 C57 H57 108.0 . .
N6 C58 C59 111.8(5) . .
N6 C58 H58A 109.3 . .
C59 C58 H58A 109.3 . .
N6 C58 H58B 109.3 . .
C59 C58 H58B 109.3 . .
H58A C58 H58B 107.9 . .
C64 C59 C60 118.2(7) . .
C64 C59 C58 122.1(6) . .
C60 C59 C58 119.7(7) . .
C61 C60 C59 123.9(8) . .
C61 C60 H60 118.0 . .
C59 C60 H60 118.0 . .
C62 C61 C60 117.4(7) . .
C62 C61 C66 116.4(9) . .
C60 C61 C66 126.2(9) . .
C61 C62 C63 120.6(8) . .
C61 C62 H62 119.7 . .
C63 C62 H62 119.7 . .
C64 C63 C62 120.6(8) . .
C64 C63 H63 119.7 . .
C62 C63 H63 119.7 . .
O10 C64 C63 119.4(7) . .
O10 C64 C59 121.3(6) . .
C63 C64 C59 119.2(6) . .
C48 C65 H65A 109.5 . .
C48 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C48 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C61 C66 H66A 109.5 . .
C61 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C61 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O11 C67 C72 124.7(6) . .
O11 C67 C68 117.0(5) . .
C72 C67 C68 118.3(6) . .
C69 C68 C67 121.0(6) . .
C69 C68 H68 119.5 . .
C67 C68 H68 119.5 . .
C68 C69 C70 121.3(6) . .
C68 C69 H69 119.4 . .
C70 C69 H69 119.4 . .
C69 C70 C71 117.4(6) . .
C69 C70 C87 121.5(7) . .
C71 C70 C87 121.1(7) . .
C72 C71 C70 122.4(6) . .
C72 C71 H71 118.8 . .
C70 C71 H71 118.8 . .
C67 C72 C71 119.4(6) . .
C67 C72 C73 124.8(5) . .
C71 C72 C73 115.4(6) . .
N7 C73 C72 116.9(5) . .
N7 C73 H73A 108.1 . .
C72 C73 H73A 108.1 . .
N7 C73 H73B 108.1 . .
C72 C73 H73B 108.1 . .
H73A C73 H73B 107.3 . .
N7 C74 C79 111.0(5) . .
N7 C74 C75 113.2(5) . .
C79 C74 C75 109.8(5) . .
N7 C74 H74 107.5 . .
C79 C74 H74 107.5 . .
C75 C74 H74 107.5 . .
C76 C75 C74 110.1(6) . .
C76 C75 H75A 109.6 . .
C74 C75 H75A 109.6 . .
C76 C75 H75B 109.6 . .
C74 C75 H75B 109.6 . .
H75A C75 H75B 108.2 . .
C75 C76 C77 110.4(6) . .
C75 C76 H76A 109.6 . .
C77 C76 H76A 109.6 . .
C75 C76 H76B 109.6 . .
C77 C76 H76B 109.6 . .
H76A C76 H76B 108.1 . .
C76 C77 C78 111.3(6) . .
C76 C77 H77A 109.4 . .
C78 C77 H77A 109.4 . .
C76 C77 H77B 109.4 . .
C78 C77 H77B 109.4 . .
H77A C77 H77B 108.0 . .
C79 C78 C77 112.4(6) . .
C79 C78 H78A 109.1 . .
C77 C78 H78A 109.1 . .
C79 C78 H78B 109.1 . .
C77 C78 H78B 109.1 . .
H78A C78 H78B 107.9 . .
N8 C79 C74 108.6(5) . .
N8 C79 C78 111.2(5) . .
C74 C79 C78 110.8(5) . .
N8 C79 H79 108.7 . .
C74 C79 H79 108.7 . .
C78 C79 H79 108.7 . .
N8 C80 C81 115.4(5) . .
N8 C80 H80A 108.4 . .
C81 C80 H80A 108.4 . .
N8 C80 H80B 108.4 . .
C81 C80 H80B 108.4 . .
H80A C80 H80B 107.5 . .
C82 C81 C86 118.3(6) . .
C82 C81 C80 117.3(6) . .
C86 C81 C80 124.2(5) . .
C83 C82 C81 122.7(7) . .
C83 C82 H82 118.7 . .
C81 C82 H82 118.7 . .
C82 C83 C84 118.6(7) . .
C82 C83 C88 119.9(8) . .
C84 C83 C88 121.4(8) . .
C85 C84 C83 120.7(7) . .
C85 C84 H84 119.6 . .
C83 C84 H84 119.6 . .
C84 C85 C86 120.7(7) . .
C84 C85 H85 119.7 . .
C86 C85 H85 119.7 . .
O12 C86 C81 122.6(5) . .
O12 C86 C85 118.6(6) . .
C81 C86 C85 118.8(6) . .
C70 C87 H87A 109.5 . .
C70 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C70 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C83 C88 H88A 109.5 . .
C83 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C83 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
Cl2 C89 Cl1 115.5(9) . .
Cl2 C89 H89A 108.4 . .
Cl1 C89 H89A 108.4 . .
Cl2 C89 H89B 108.4 . .
Cl1 C89 H89B 108.4 . .
H89A C89 H89B 107.5 . .
Cl3 C90 Cl4 124.7(14) . .
Cl3 C90 H90A 106.2 . .
Cl4 C90 H90A 106.2 . .
Cl3 C90 H90B 106.2 . .
Cl4 C90 H90B 106.2 . .
H90A C90 H90B 106.4 . .
C7 N1 C8 111.2(5) . .
C7 N1 Ti1 115.7(4) . .
C8 N1 Ti1 107.9(3) . .
C7 N1 H1N 103.6 . .
C8 N1 H1N 113.6 . .
Ti1 N1 H1N 104.8 . .
C13 N2 C14 113.5(5) . .
C13 N2 Ti1 112.6(4) . .
C14 N2 Ti1 110.1(4) . .
C13 N2 H2N 104.9 . .
C14 N2 H2N 106.0 . .
Ti1 N2 H2N 109.4 . .
C30 N3 C29 112.6(4) . .
C30 N3 Ti2 108.4(3) . .
C29 N3 Ti2 110.5(4) . .
C30 N3 H3N 103.5 . .
C29 N3 H3N 108.0 . .
Ti2 N3 H3N 113.7 . .
C36 N4 C35 118.0(5) . .
C36 N4 Ti2 112.6(3) . .
C35 N4 Ti2 112.0(4) . .
C36 N4 H4N 102.2 . .
C35 N4 H4N 114.7 . .
Ti2 N4 H4N 94.5 . .
C51 N5 C52 116.6(5) . .
C51 N5 Ti3 112.7(4) . .
C52 N5 Ti3 111.5(4) . .
C51 N5 H5N 97.4 . .
C52 N5 H5N 118.4 . .
Ti3 N5 H5N 98.1 . .
C57 N6 C58 115.7(5) . .
C57 N6 Ti3 109.6(4) . .
C58 N6 Ti3 110.3(4) . .
C57 N6 H6N 101.3 . .
C58 N6 H6N 112.2 . .
Ti3 N6 H6N 107.3 . .
C73 N7 C74 111.9(5) . .
C73 N7 Ti4 115.2(4) . .
C74 N7 Ti4 107.6(3) . .
C73 N7 H7N 101.7 . .
C74 N7 H7N 109.4 . .
Ti4 N7 H7N 110.8 . .
C80 N8 C79 114.1(5) . .
C80 N8 Ti4 110.7(4) . .
C79 N8 Ti4 111.4(4) . .
C80 N8 H8N 106.7 . .
C79 N8 H8N 106.7 . .
Ti4 N8 H8N 106.7 . .
Ti1 O1 Ti2 152.9(3) . .
Ti2 O2 Ti1 158.9(3) 2_656 .
C1 O3 Ti1 134.6(4) . .
C20 O4 Ti1 124.9(4) . .
C23 O5 Ti2 135.6(4) . .
C42 O6 Ti2 138.2(4) . .
Ti4 O7 Ti3 149.8(3) . .
Ti3 O8 Ti4 156.6(3) . 2_655
C45 O9 Ti3 137.9(4) . .
C64 O10 Ti3 133.5(4) . .
C67 O11 Ti4 134.3(4) . .
C86 O12 Ti4 127.0(4) . .
O1 Ti1 O3 101.46(19) . .
O1 Ti1 O2 102.56(18) . .
O3 Ti1 O2 94.0(2) . .
O1 Ti1 O4 95.14(19) . .
O3 Ti1 O4 96.5(2) . .
O2 Ti1 O4 157.22(18) . .
O1 Ti1 N2 95.6(2) . .
O3 Ti1 N2 163.0(2) . .
O2 Ti1 N2 83.04(19) . .
O4 Ti1 N2 81.05(19) . .
O1 Ti1 N1 171.6(2) . .
O3 Ti1 N1 85.03(19) . .
O2 Ti1 N1 82.14(18) . .
O4 Ti1 N1 78.68(18) . .
N2 Ti1 N1 77.95(19) . .
O2 Ti2 O5 100.0(2) 2_656 .
O2 Ti2 O1 97.62(18) 2_656 .
O5 Ti2 O1 95.51(19) . .
O2 Ti2 O6 97.24(18) 2_656 .
O5 Ti2 O6 94.87(19) . .
O1 Ti2 O6 160.11(18) . .
O2 Ti2 N4 97.6(2) 2_656 .
O5 Ti2 N4 162.47(19) . .
O1 Ti2 N4 81.61(18) . .
O6 Ti2 N4 83.39(18) . .
O2 Ti2 N3 174.8(2) 2_656 .
O5 Ti2 N3 85.24(19) . .
O1 Ti2 N3 81.76(17) . .
O6 Ti2 N3 82.25(18) . .
N4 Ti2 N3 77.25(18) . .
O8 Ti3 O10 100.35(19) . .
O8 Ti3 O7 98.98(17) . .
O10 Ti3 O7 95.89(19) . .
O8 Ti3 O9 96.37(18) . .
O10 Ti3 O9 92.65(19) . .
O7 Ti3 O9 160.78(18) . .
O8 Ti3 N5 96.99(19) . .
O10 Ti3 N5 162.60(19) . .
O7 Ti3 N5 82.77(18) . .
O9 Ti3 N5 83.95(18) . .
O8 Ti3 N6 173.70(19) . .
O10 Ti3 N6 85.95(18) . .
O7 Ti3 N6 80.40(17) . .
O9 Ti3 N6 83.07(18) . .
N5 Ti3 N6 76.71(18) . .
O7 Ti4 O11 102.54(19) . .
O7 Ti4 O8 101.29(18) . 2_655
O11 Ti4 O8 93.72(18) . 2_655
O7 Ti4 O12 95.60(18) . .
O11 Ti4 O12 95.69(18) . .
O8 Ti4 O12 158.38(18) 2_655 .
O7 Ti4 N8 92.74(19) . .
O11 Ti4 N8 164.61(18) . .
O8 Ti4 N8 84.87(19) 2_655 .
O12 Ti4 N8 80.91(18) . .
O7 Ti4 N7 170.40(19) . .
O11 Ti4 N7 85.87(18) . .
O8 Ti4 N7 82.54(18) 2_655 .
O12 Ti4 N7 78.79(18) . .
N8 Ti4 N7 78.75(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.360(7) .
C1 C6 1.390(8) .
C1 C2 1.397(10) .
C2 C3 1.343(11) .
C2 H2 0.9500 .
C3 C4 1.388(10) .
C3 H3 0.9500 .
C4 C5 1.392(11) .
C4 C21 1.547(11) .
C5 C6 1.369(9) .
C5 H5 0.9500 .
C6 C7 1.513(9) .
C7 N1 1.482(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N1 1.497(8) .
C8 C13 1.519(9) .
C8 C9 1.543(9) .
C8 H8 1.0000 .
C9 C10 1.522(10) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.508(12) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.530(10) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.529(9) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N2 1.468(7) .
C13 H13 1.0000 .
C14 C15 1.503(9) .
C14 N2 1.515(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.389(10) .
C15 C16 1.411(9) .
C16 C17 1.368(10) .
C16 H16 0.9500 .
C17 C18 1.399(13) .
C17 C22 1.505(10) .
C18 C19 1.376(11) .
C18 H18 0.9500 .
C19 C20 1.417(9) .
C19 H19 0.9500 .
C20 O4 1.370(8) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 O5 1.330(8) .
C23 C24 1.349(10) .
C23 C28 1.408(10) .
C24 C25 1.425(13) .
C24 H24 0.9500 .
C25 C26 1.351(14) .
C25 H25 0.9500 .
C26 C27 1.420(11) .
C26 C43 1.478(13) .
C27 C28 1.380(10) .
C27 H27 0.9500 .
C28 C29 1.542(9) .
C29 N3 1.483(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 N3 1.474(7) .
C30 C35 1.525(8) .
C30 C31 1.543(8) .
C30 H30 1.0000 .
C31 C32 1.502(10) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.544(10) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.486(10) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.535(9) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 N4 1.493(7) .
C35 H35 1.0000 .
C36 N4 1.491(8) .
C36 C37 1.498(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C42 1.399(9) .
C37 C38 1.414(9) .
C38 C39 1.373(10) .
C38 H38 0.9500 .
C39 C40 1.384(11) .
C39 C44 1.520(10) .
C40 C41 1.399(10) .
C40 H40 0.9500 .
C41 C42 1.401(9) .
C41 H41 0.9500 .
C42 O6 1.334(7) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 O9 1.328(7) .
C45 C46 1.398(9) .
C45 C50 1.402(10) .
C46 C47 1.366(11) .
C46 H46 0.9500 .
C47 C48 1.359(16) .
C47 H47 0.9500 .
C48 C49 1.425(13) .
C48 C65 1.506(18) .
C49 C50 1.386(10) .
C49 H49 0.9500 .
C50 C51 1.494(9) .
C51 N5 1.464(8) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.512(9) .
C52 N5 1.513(7) .
C52 C57 1.524(8) .
C52 H52 1.0000 .
C53 C54 1.519(9) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.546(11) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.522(10) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.526(8) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 N6 1.466(8) .
C57 H57 1.0000 .
C58 N6 1.487(8) .
C58 C59 1.488(10) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C64 1.389(10) .
C59 C60 1.424(10) .
C60 C61 1.375(12) .
C60 H60 0.9500 .
C61 C62 1.368(13) .
C61 C66 1.486(11) .
C62 C63 1.447(12) .
C62 H62 0.9500 .
C63 C64 1.387(10) .
C63 H63 0.9500 .
C64 O10 1.318(8) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 O11 1.338(8) .
C67 C72 1.375(9) .
C67 C68 1.426(9) .
C68 C69 1.355(10) .
C68 H68 0.9500 .
C69 C70 1.389(10) .
C69 H69 0.9500 .
C70 C71 1.392(10) .
C70 C87 1.517(11) .
C71 C72 1.391(9) .
C71 H71 0.9500 .
C72 C73 1.529(8) .
C73 N7 1.456(8) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 N7 1.495(8) .
C74 C79 1.519(9) .
C74 C75 1.542(8) .
C74 H74 1.0000 .
C75 C76 1.519(10) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.535(11) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C78 1.537(10) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 C79 1.525(9) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 N8 1.508(7) .
C79 H79 1.0000 .
C80 N8 1.487(8) .
C80 C81 1.502(9) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 C82 1.410(9) .
C81 C86 1.415(9) .
C82 C83 1.356(10) .
C82 H82 0.9500 .
C83 C84 1.422(12) .
C83 C88 1.562(11) .
C84 C85 1.363(11) .
C84 H84 0.9500 .
C85 C86 1.420(9) .
C85 H85 0.9500 .
C86 O12 1.339(7) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 Cl2 1.733(17) .
C89 Cl1 1.73(2) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 Cl3 1.56(3) .
C90 Cl4 1.65(3) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
N1 Ti1 2.274(5) .
N1 H1N 0.8415 .
N2 Ti1 2.189(5) .
N2 H2N 0.9257 .
N3 Ti2 2.312(5) .
N3 H3N 1.0605 .
N4 Ti2 2.190(5) .
N4 H4N 1.1365 .
N5 Ti3 2.208(5) .
N5 H5N 0.8285 .
N6 Ti3 2.309(5) .
N6 H6N 0.9356 .
N7 Ti4 2.280(5) .
N7 H7N 0.9202 .
N8 Ti4 2.198(5) .
N8 H8N 0.9300 .
O1 Ti1 1.755(4) .
O1 Ti2 1.920(4) .
O2 Ti2 1.747(4) 2_656
O2 Ti1 1.907(4) .
O3 Ti1 1.895(5) .
O4 Ti1 1.954(4) .
O5 Ti2 1.908(5) .
O6 Ti2 1.947(4) .
O7 Ti4 1.759(4) .
O7 Ti3 1.914(4) .
O8 Ti3 1.755(4) .
O8 Ti4 1.902(4) 2_655
O9 Ti3 1.933(4) .
O10 Ti3 1.906(4) .
O11 Ti4 1.888(4) .
O12 Ti4 1.949(4) .
Ti2 O2 1.747(4) 2_656
Ti4 O8 1.902(4) 2_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8N O10 0.93 2.18 3.093(7) 167.1 2_655
N5 H5N O11 0.83 2.29 2.997(6) 142.8 .
N4 H4N O3 1.14 1.94 2.924(6) 142.1 .
N2 H2N O5 0.93 2.25 3.153(7) 164.7 2_656
