#------------------------------------------------------------------------------
#$Date: 2021-12-16 11:42:36 +0200 (Thu, 16 Dec 2021) $
#$Revision: 271470 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565785.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_1565785
loop_
_publ_author_name
'Macker, Emilie'
'Barloy, Laurent'
'Chaumont, Alain'
'Kyritsakas, Nathalie'
'Vincent, Bruno'
'Henry, Marc'
'Mobian, Pierre'
_publ_section_title
;
 Evaluation of the stereoselectivity for titanium(IV)-based coordination
 entities induced by the enantiopure diphenylethene-1,2-diamine ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119119
_journal_paper_doi               10.1016/j.ica.2019.119119
_journal_volume                  498
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C112 H84 N4 O8 Ti2, 3(C7 H8) [+ solvent]'
_chemical_formula_sum            'C133 H108 N4 O8 Ti2'
_chemical_formula_weight         1986.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 102.885(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1564(10)
_cell_length_b                   26.3154(12)
_cell_length_c                   21.0515(9)
_cell_measurement_reflns_used    21000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     10885.0(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_unetI/netI     0.1645
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            216090
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.167
_diffrn_reflns_theta_min         1.258
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       prism
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 10287 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2029
_refine_ls_number_reflns         59807
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.2053
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2778
_refine_ls_wR_factor_ref         0.3446
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.869
_reflns_number_gt                29296
_reflns_number_total             59807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2019-498-119119.cif
_cod_data_source_block           e3766a_b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1565785
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5064(3) 0.3393(2) 0.8291(3) 0.032(2) Uani 1 1 d G . . . .
C2 C 0.5154(3) 0.3246(2) 0.7682(2) 0.033(2) Uani 1 1 d G . . . .
H2 H 0.4998 0.3458 0.7314 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5475(3) 0.2788(2) 0.7611(2) 0.040(2) Uani 1 1 d G . . . .
H3 H 0.5537 0.2687 0.7195 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5704(3) 0.24779(19) 0.8150(3) 0.041(3) Uani 1 1 d G . . . .
H4 H 0.5923 0.2165 0.8102 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5613(3) 0.2626(2) 0.8759(3) 0.037(2) Uani 1 1 d G . . . .
H5 H 0.5770 0.2414 0.9127 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5293(3) 0.3083(2) 0.8829(2) 0.036(2) Uani 1 1 d G . . . .
H6 H 0.5231 0.3184 0.9245 0.043 Uiso 1 1 calc R U . . .
O1 O 0.3794(3) 0.3693(2) 0.7577(3) 0.0217(13) Uani 1 1 d . . . . .
C7 C 0.4734(3) 0.39046(19) 0.8391(3) 0.031(2) Uani 1 1 d G . . . .
C8 C 0.4097(3) 0.4033(2) 0.8018(2) 0.026(2) Uani 1 1 d G . . . .
C9 C 0.3806(2) 0.4498(2) 0.8112(3) 0.0219(19) Uani 1 1 d G . . . .
C10 C 0.4152(3) 0.48344(18) 0.8580(3) 0.039(2) Uani 1 1 d G . . . .
H10 H 0.3953 0.5152 0.8644 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4789(3) 0.4706(2) 0.8953(3) 0.037(2) Uani 1 1 d G . . . .
H11 H 0.5025 0.4935 0.9273 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5080(2) 0.4241(2) 0.8859(3) 0.043(3) Uani 1 1 d G . . . .
H12 H 0.5515 0.4153 0.9114 0.052 Uiso 1 1 calc R U . . .
O2 O 0.3011(3) 0.4310(2) 0.6737(3) 0.0191(12) Uani 1 1 d . . . . .
C13 C 0.3044(2) 0.4649(2) 0.7798(2) 0.028(2) Uani 1 1 d G . . . .
C14 C 0.2704(3) 0.4563(2) 0.7157(2) 0.022(2) Uani 1 1 d G . . . .
C15 C 0.2043(2) 0.4739(2) 0.6935(2) 0.0194(18) Uani 1 1 d G . . . .
C16 C 0.1721(2) 0.5001(3) 0.7355(3) 0.038(3) Uani 1 1 d G . . . .
H16 H 0.1269 0.5121 0.7204 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2061(3) 0.5087(3) 0.7997(2) 0.044(3) Uani 1 1 d G . . . .
H17 H 0.1841 0.5266 0.8284 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2722(3) 0.4911(2) 0.8218(2) 0.032(2) Uani 1 1 d G . . . .
H18 H 0.2955 0.4970 0.8657 0.039 Uiso 1 1 calc R U . . .
Ti1 Ti 0.33709(7) 0.36779(6) 0.66836(7) 0.0202(3) Uani 1 1 d . . . . .
C19 C 0.1608(2) 0.4639(2) 0.62278(17) 0.0235(8) Uani 1 1 d G . . . .
C20 C 0.19029(17) 0.4619(2) 0.5691(2) 0.0235(8) Uani 1 1 d G . . . .
H20 H 0.2384 0.4613 0.5752 0.028 Uiso 1 1 calc R U . . .
C21 C 0.1494(2) 0.4610(2) 0.50653(19) 0.0235(8) Uani 1 1 d G . . . .
H21 H 0.1696 0.4597 0.4699 0.028 Uiso 1 1 calc R U . . .
C22 C 0.0790(2) 0.4620(2) 0.49759(17) 0.0235(8) Uani 1 1 d G . . . .
C23 C 0.04943(17) 0.4639(2) 0.5512(2) 0.0235(8) Uani 1 1 d G . . . .
H23 H 0.0013 0.4645 0.5451 0.028 Uiso 1 1 calc R U . . .
C24 C 0.0903(2) 0.4648(2) 0.61383(19) 0.0235(8) Uani 1 1 d G . . . .
H24 H 0.0702 0.4662 0.6505 0.028 Uiso 1 1 calc R U . . .
O3 O -0.0603(3) 0.4267(2) 0.4469(2) 0.0177(12) Uani 1 1 d . . . . .
C25 C 0.0366(2) 0.4683(2) 0.42542(19) 0.0261(8) Uani 1 1 d G . . . .
C26 C -0.0291(2) 0.4498(2) 0.4033(2) 0.0261(8) Uani 1 1 d G . . . .
C27 C -0.0615(2) 0.4551(2) 0.3381(2) 0.0261(8) Uani 1 1 d G . . . .
C28 C -0.0283(2) 0.4788(2) 0.29498(19) 0.0261(8) Uani 1 1 d G . . . .
H28 H -0.0505 0.4825 0.2504 0.031 Uiso 1 1 calc R U . . .
C29 C 0.0374(2) 0.4973(2) 0.3171(2) 0.0261(8) Uani 1 1 d G . . . .
H29 H 0.0601 0.5135 0.2877 0.031 Uiso 1 1 calc R U . . .
C30 C 0.0699(2) 0.4920(2) 0.3823(2) 0.0261(8) Uani 1 1 d G . . . .
H30 H 0.1148 0.5046 0.3975 0.031 Uiso 1 1 calc R U . . .
O4 O -0.1379(3) 0.3622(2) 0.3658(3) 0.0243(13) Uani 1 1 d . . . . .
C31 C -0.1379(2) 0.4401(2) 0.3069(2) 0.0235(19) Uani 1 1 d G . . . .
C32 C -0.1678(3) 0.39441(19) 0.3184(2) 0.025(2) Uani 1 1 d G . . . .
C33 C -0.2308(3) 0.38065(18) 0.2803(3) 0.026(2) Uani 1 1 d G . . . .
C34 C -0.2638(2) 0.4126(2) 0.2306(3) 0.036(2) Uani 1 1 d G . . . .
H34 H -0.3069 0.4032 0.2046 0.043 Uiso 1 1 calc R U . . .
C35 C -0.2339(3) 0.4582(2) 0.2191(2) 0.040(3) Uani 1 1 d G . . . .
H35 H -0.2565 0.4800 0.1851 0.048 Uiso 1 1 calc R U . . .
C36 C -0.1709(3) 0.47196(18) 0.2572(3) 0.033(2) Uani 1 1 d G . . . .
H36 H -0.1505 0.5032 0.2493 0.039 Uiso 1 1 calc R U . . .
Ti2 Ti -0.09594(8) 0.36359(5) 0.45501(7) 0.0185(3) Uani 1 1 d . . . . .
C37 C -0.2636(3) 0.33032(19) 0.2908(3) 0.028(2) Uani 1 1 d G . . . .
C38 C -0.2745(3) 0.3177(2) 0.3518(2) 0.033(2) Uani 1 1 d G . . . .
H38 H -0.2597 0.3400 0.3877 0.039 Uiso 1 1 calc R U . . .
C39 C -0.3072(3) 0.2725(2) 0.3603(2) 0.042(3) Uani 1 1 d G . . . .
H39 H -0.3146 0.2639 0.4020 0.050 Uiso 1 1 calc R U . . .
C40 C -0.3289(3) 0.2399(2) 0.3079(3) 0.047(3) Uani 1 1 d G . . . .
H40 H -0.3512 0.2090 0.3137 0.056 Uiso 1 1 calc R U . . .
C41 C -0.3180(3) 0.2525(2) 0.2469(3) 0.040(3) Uani 1 1 d G . . . .
H41 H -0.3329 0.2302 0.2110 0.047 Uiso 1 1 calc R U . . .
C42 C -0.2854(3) 0.2977(2) 0.2384(2) 0.037(2) Uani 1 1 d G . . . .
H42 H -0.2779 0.3063 0.1967 0.045 Uiso 1 1 calc R U . . .
N1 N 0.3590(4) 0.2868(3) 0.6817(4) 0.0302(18) Uani 1 1 d . . . . .
H1A H 0.3647 0.2740 0.6431 0.036 Uiso 1 1 calc R U . . .
H1B H 0.3994 0.2833 0.7110 0.036 Uiso 1 1 calc R U . . .
C43 C 0.5178(3) 0.4530(2) 0.6411(2) 0.030(2) Uani 1 1 d G . . . .
C44 C 0.4870(2) 0.4697(3) 0.6902(3) 0.036(3) Uani 1 1 d G . . . .
H44 H 0.4398 0.4638 0.6869 0.043 Uiso 1 1 calc R U . . .
C45 C 0.5251(3) 0.4950(3) 0.7441(3) 0.044(3) Uani 1 1 d G . . . .
H45 H 0.5040 0.5064 0.7776 0.053 Uiso 1 1 calc R U . . .
C46 C 0.5941(3) 0.5036(3) 0.7489(3) 0.056(3) Uani 1 1 d G . . . .
H46 H 0.6201 0.5209 0.7857 0.068 Uiso 1 1 calc R U . . .
C47 C 0.6249(2) 0.4870(3) 0.6998(3) 0.035(2) Uani 1 1 d G . . . .
H47 H 0.6721 0.4929 0.7031 0.042 Uiso 1 1 calc R U . . .
C48 C 0.5868(3) 0.4617(2) 0.6459(3) 0.030(2) Uani 1 1 d G . . . .
H48 H 0.6079 0.4503 0.6124 0.037 Uiso 1 1 calc R U . . .
O5 O 0.4167(3) 0.3754(2) 0.6375(3) 0.0250(14) Uani 1 1 d . . . . .
C49 C 0.4767(3) 0.4285(2) 0.5800(2) 0.0243(17) Uani 1 1 d G . . . .
C50 C 0.4316(3) 0.3887(2) 0.58078(19) 0.0181(15) Uani 1 1 d G . . . .
C51 C 0.4018(3) 0.3639(2) 0.5232(2) 0.0253(17) Uani 1 1 d G . . . .
C52 C 0.4171(3) 0.3789(3) 0.4648(2) 0.044(2) Uani 1 1 d G . . . .
H52 H 0.3967 0.3620 0.4254 0.053 Uiso 1 1 calc R U . . .
C53 C 0.4622(3) 0.4188(3) 0.4640(2) 0.047(3) Uani 1 1 d G . . . .
H53 H 0.4726 0.4290 0.4241 0.056 Uiso 1 1 calc R U . . .
C54 C 0.4920(3) 0.4436(2) 0.5216(3) 0.038(2) Uani 1 1 d G . . . .
H54 H 0.5228 0.4708 0.5210 0.046 Uiso 1 1 calc R U . . .
O6 O 0.2878(3) 0.3512(2) 0.5831(3) 0.0231(14) Uani 1 1 d . . . . .
C55 C 0.3573(2) 0.31604(19) 0.5186(3) 0.029(2) Uani 1 1 d G . . . .
C56 C 0.2982(3) 0.31467(18) 0.5422(3) 0.025(2) Uani 1 1 d G . . . .
C57 C 0.2538(2) 0.2738(2) 0.5273(3) 0.026(2) Uani 1 1 d G . . . .
C58 C 0.2685(3) 0.23428(19) 0.4888(3) 0.035(2) Uani 1 1 d G . . . .
H58 H 0.2381 0.2063 0.4787 0.042 Uiso 1 1 calc R U . . .
C59 C 0.3276(3) 0.2356(2) 0.4652(3) 0.042(3) Uani 1 1 d G . . . .
H59 H 0.3376 0.2086 0.4389 0.050 Uiso 1 1 calc R U . . .
C60 C 0.3720(2) 0.2765(2) 0.4801(3) 0.041(3) Uani 1 1 d G . . . .
H60 H 0.4124 0.2775 0.4640 0.049 Uiso 1 1 calc R U . . .
N2 N 0.2511(4) 0.3351(3) 0.7100(3) 0.0264(17) Uani 1 1 d . . . . .
H2A H 0.2366 0.3586 0.7356 0.032 Uiso 1 1 calc R U . . .
H2B H 0.2153 0.3264 0.6772 0.032 Uiso 1 1 calc R U . . .
C61 C 0.18398(19) 0.27380(19) 0.5458(3) 0.0218(16) Uani 1 1 d G . . . .
C62 C 0.1524(2) 0.31958(16) 0.5539(3) 0.0205(15) Uani 1 1 d G . . . .
H62 H 0.1739 0.3508 0.5478 0.025 Uiso 1 1 calc R U . . .
C63 C 0.0896(2) 0.31965(16) 0.5708(3) 0.0251(17) Uani 1 1 d G . . . .
H63 H 0.0680 0.3509 0.5763 0.030 Uiso 1 1 calc R U . . .
C64 C 0.05827(19) 0.2739(2) 0.5796(3) 0.0219(16) Uani 1 1 d G . . . .
C65 C 0.0898(2) 0.22816(16) 0.5715(2) 0.0277(18) Uani 1 1 d G . . . .
H65 H 0.0684 0.1969 0.5775 0.033 Uiso 1 1 calc R U . . .
C66 C 0.1527(2) 0.22809(16) 0.5546(3) 0.0256(17) Uani 1 1 d G . . . .
H66 H 0.1742 0.1968 0.5491 0.031 Uiso 1 1 calc R U . . .
O7 O -0.0434(3) 0.3514(2) 0.5414(3) 0.0205(13) Uani 1 1 d . . . . .
C67 C -0.0114(2) 0.2747(2) 0.5979(3) 0.0264(19) Uani 1 1 d G . . . .
C68 C -0.0547(3) 0.31630(18) 0.5838(3) 0.0192(17) Uani 1 1 d G . . . .
C69 C -0.1125(3) 0.3192(2) 0.6094(3) 0.032(2) Uani 1 1 d G . . . .
C70 C -0.1270(3) 0.2805(2) 0.6491(3) 0.043(3) Uani 1 1 d G . . . .
H70 H -0.1665 0.2825 0.6666 0.052 Uiso 1 1 calc R U . . .
C71 C -0.0837(3) 0.2389(2) 0.6633(3) 0.035(2) Uani 1 1 d G . . . .
H71 H -0.0936 0.2125 0.6905 0.042 Uiso 1 1 calc R U . . .
C72 C -0.0259(3) 0.23600(19) 0.6377(3) 0.037(2) Uani 1 1 d G . . . .
H72 H 0.0036 0.2076 0.6474 0.044 Uiso 1 1 calc R U . . .
O8 O -0.1752(3) 0.3712(2) 0.4861(3) 0.0260(14) Uani 1 1 d . . . . .
C73 C -0.1567(3) 0.36758(19) 0.6016(2) 0.0242(19) Uani 1 1 d G . . . .
C74 C -0.1873(3) 0.3897(2) 0.54232(19) 0.0210(19) Uani 1 1 d G . . . .
C75 C -0.2300(3) 0.4313(2) 0.5407(2) 0.024(2) Uani 1 1 d G . . . .
C76 C -0.2422(3) 0.4509(2) 0.5984(3) 0.031(2) Uani 1 1 d G . . . .
H76 H -0.2714 0.4794 0.5973 0.037 Uiso 1 1 calc R U . . .
C77 C -0.2116(3) 0.4288(2) 0.6577(2) 0.046(3) Uani 1 1 d G . . . .
H77 H -0.2199 0.4422 0.6971 0.055 Uiso 1 1 calc R U . . .
C78 C -0.1689(3) 0.3871(2) 0.65927(19) 0.039(2) Uani 1 1 d G . . . .
H78 H -0.1480 0.3720 0.6998 0.047 Uiso 1 1 calc R U . . .
N3 N -0.0121(3) 0.3253(3) 0.4144(3) 0.0246(16) Uani 1 1 d . . . . .
H3A H 0.0031 0.3471 0.3873 0.029 Uiso 1 1 calc R U . . .
H3B H 0.0235 0.3171 0.4476 0.029 Uiso 1 1 calc R U . . .
C79 C -0.2706(3) 0.4525(2) 0.4772(2) 0.0234(19) Uani 1 1 d G . . . .
C80 C -0.3404(3) 0.4583(3) 0.4696(3) 0.039(3) Uani 1 1 d G . . . .
H80 H -0.3617 0.4485 0.5037 0.047 Uiso 1 1 calc R U . . .
C81 C -0.3792(2) 0.4783(3) 0.4121(3) 0.043(3) Uani 1 1 d G . . . .
H81 H -0.4269 0.4823 0.4069 0.052 Uiso 1 1 calc R U . . .
C82 C -0.3480(3) 0.4927(3) 0.3623(3) 0.043(3) Uani 1 1 d G . . . .
H82 H -0.3745 0.5064 0.3230 0.051 Uiso 1 1 calc R U . . .
C83 C -0.2782(3) 0.4869(3) 0.3699(2) 0.039(3) Uani 1 1 d G . . . .
H83 H -0.2569 0.4967 0.3358 0.047 Uiso 1 1 calc R U . . .
C84 C -0.2394(2) 0.4668(2) 0.4274(3) 0.030(2) Uani 1 1 d G . . . .
H84 H -0.1917 0.4629 0.4326 0.036 Uiso 1 1 calc R U . . .
C85 C 0.3070(4) 0.2548(3) 0.7043(4) 0.0284(18) Uani 1 1 d . . . . .
H85 H 0.2695 0.2475 0.6655 0.034 Uiso 1 1 calc R U . . .
C86 C 0.3348(3) 0.2049(2) 0.7324(3) 0.031(2) Uani 1 1 d G . . . .
C87 C 0.3978(3) 0.2008(2) 0.7755(3) 0.038(2) Uani 1 1 d G . . . .
H87 H 0.4230 0.2305 0.7910 0.046 Uiso 1 1 calc R U . . .
C88 C 0.4239(3) 0.1531(3) 0.7959(3) 0.053(3) Uani 1 1 d G . . . .
H88 H 0.4669 0.1503 0.8253 0.064 Uiso 1 1 calc R U . . .
C89 C 0.3870(5) 0.1097(2) 0.7732(4) 0.077(4) Uani 1 1 d G . . . .
H89 H 0.4048 0.0771 0.7872 0.093 Uiso 1 1 calc R U . . .
C90 C 0.3240(4) 0.1138(2) 0.7301(4) 0.090(5) Uani 1 1 d G . . . .
H90 H 0.2988 0.0841 0.7146 0.108 Uiso 1 1 calc R U . . .
C91 C 0.2979(3) 0.1615(3) 0.7097(3) 0.052(3) Uani 1 1 d G . . . .
H91 H 0.2549 0.1643 0.6802 0.063 Uiso 1 1 calc R U . . .
C92 C 0.2781(4) 0.2891(3) 0.7495(4) 0.0278(18) Uani 1 1 d . . . . .
H92 H 0.3168 0.3004 0.7853 0.033 Uiso 1 1 calc R U . . .
C93 C 0.2249(3) 0.2650(3) 0.7808(3) 0.0269(19) Uani 1 1 d G . . . .
C94 C 0.1677(3) 0.2411(3) 0.7437(2) 0.059(3) Uani 1 1 d G . . . .
H94 H 0.1617 0.2390 0.6977 0.071 Uiso 1 1 calc R U . . .
C95 C 0.1194(3) 0.2203(3) 0.7740(3) 0.066(4) Uani 1 1 d G . . . .
H95 H 0.0803 0.2039 0.7487 0.080 Uiso 1 1 calc R U . . .
C96 C 0.1283(3) 0.2233(3) 0.8413(3) 0.048(3) Uani 1 1 d G . . . .
H96 H 0.0953 0.2091 0.8620 0.057 Uiso 1 1 calc R U . . .
C97 C 0.1855(4) 0.2472(3) 0.8783(2) 0.071(4) Uani 1 1 d G . . . .
H97 H 0.1916 0.2493 0.9243 0.085 Uiso 1 1 calc R U . . .
C98 C 0.2338(3) 0.2681(3) 0.8480(3) 0.051(3) Uani 1 1 d G . . . .
H98 H 0.2729 0.2844 0.8734 0.061 Uiso 1 1 calc R U . . .
C99 C -0.0394(4) 0.2781(3) 0.3778(4) 0.0277(17) Uani 1 1 d . . . . .
H99 H -0.0777 0.2885 0.3411 0.033 Uiso 1 1 calc R U . . .
C100 C 0.0123(3) 0.2521(3) 0.3488(3) 0.036(2) Uani 1 1 d G . . . .
C101 C 0.0121(3) 0.2624(3) 0.2840(3) 0.047(3) Uani 1 1 d G . . . .
H101 H -0.0227 0.2831 0.2588 0.056 Uiso 1 1 calc R U . . .
C102 C 0.0628(4) 0.2425(3) 0.2560(2) 0.078(5) Uani 1 1 d G . . . .
H102 H 0.0626 0.2496 0.2117 0.094 Uiso 1 1 calc R U . . .
C103 C 0.1137(3) 0.2123(3) 0.2929(3) 0.046(3) Uani 1 1 d G . . . .
H103 H 0.1483 0.1987 0.2737 0.056 Uiso 1 1 calc R U . . .
C104 C 0.1139(3) 0.2019(3) 0.3577(3) 0.052(3) Uani 1 1 d G . . . .
H104 H 0.1487 0.1812 0.3828 0.063 Uiso 1 1 calc R U . . .
C105 C 0.0632(3) 0.2218(3) 0.3856(2) 0.045(3) Uani 1 1 d G . . . .
H105 H 0.0634 0.2147 0.4299 0.054 Uiso 1 1 calc R U . . .
C106 C -0.0704(4) 0.2472(3) 0.4269(4) 0.0277(18) Uani 1 1 d . . . . .
H106 H -0.0327 0.2396 0.4655 0.033 Uiso 1 1 calc R U . . .
N4 N -0.1180(3) 0.2814(3) 0.4487(3) 0.0226(17) Uani 1 1 d . . . . .
H4A H -0.1219 0.2708 0.4888 0.027 Uiso 1 1 calc R U . . .
H4B H -0.1595 0.2772 0.4213 0.027 Uiso 1 1 calc R U . . .
C107 C -0.1028(3) 0.19697(18) 0.4014(3) 0.033(2) Uani 1 1 d G . . . .
C108 C -0.1608(3) 0.1954(2) 0.3513(3) 0.038(2) Uani 1 1 d G . . . .
H108 H -0.1766 0.2253 0.3276 0.045 Uiso 1 1 calc R U . . .
C109 C -0.1958(3) 0.1499(3) 0.3360(3) 0.044(3) Uani 1 1 d G . . . .
H109 H -0.2355 0.1488 0.3018 0.053 Uiso 1 1 calc R U . . .
C110 C -0.1727(3) 0.10602(19) 0.3707(4) 0.054(3) Uani 1 1 d G . . . .
H110 H -0.1967 0.0749 0.3602 0.065 Uiso 1 1 calc R U . . .
C111 C -0.1147(4) 0.10763(19) 0.4208(3) 0.066(4) Uani 1 1 d G . . . .
H111 H -0.0989 0.0776 0.4445 0.080 Uiso 1 1 calc R U . . .
C112 C -0.0797(3) 0.1531(2) 0.4361(3) 0.048(3) Uani 1 1 d G . . . .
H112 H -0.0400 0.1542 0.4704 0.058 Uiso 1 1 calc R U . . .
Ti4 Ti 0.66412(7) 0.73795(6) 0.83206(7) 0.0195(3) Uani 1 1 d . . . . .
C113 C 1.2594(3) 0.77546(19) 1.2064(3) 0.029(2) Uani 1 1 d G . . . .
C114 C 1.2808(3) 0.8080(2) 1.2590(2) 0.035(2) Uani 1 1 d G . . . .
H114 H 1.2740 0.7989 1.3007 0.042 Uiso 1 1 calc R U . . .
C115 C 1.3121(3) 0.8537(2) 1.2505(3) 0.046(3) Uani 1 1 d G . . . .
H115 H 1.3267 0.8760 1.2864 0.056 Uiso 1 1 calc R U . . .
C116 C 1.3221(3) 0.86698(19) 1.1893(3) 0.040(2) Uani 1 1 d G . . . .
H116 H 1.3435 0.8983 1.1835 0.048 Uiso 1 1 calc R U . . .
C117 C 1.3007(3) 0.8345(2) 1.1367(2) 0.039(2) Uani 1 1 d G . . . .
H117 H 1.3075 0.8435 1.0950 0.047 Uiso 1 1 calc R U . . .
C118 C 1.2693(3) 0.7887(2) 1.1452(2) 0.028(2) Uani 1 1 d G . . . .
H118 H 1.2547 0.7665 1.1093 0.034 Uiso 1 1 calc R U . . .
O9 O 1.1331(3) 0.7432(2) 1.1327(3) 0.0220(13) Uani 1 1 d . . . . .
C119 C 1.2261(3) 0.72591(18) 1.2169(3) 0.031(2) Uani 1 1 d G . . . .
C120 C 1.1634(3) 0.71127(19) 1.1791(2) 0.0204(18) Uani 1 1 d G . . . .
C121 C 1.1347(2) 0.6652(2) 1.1911(3) 0.026(2) Uani 1 1 d G . . . .
C122 C 1.1687(3) 0.63381(18) 1.2409(3) 0.031(2) Uani 1 1 d G . . . .
H122 H 1.1491 0.6023 1.2491 0.037 Uiso 1 1 calc R U . . .
C123 C 1.2315(3) 0.6484(2) 1.2787(2) 0.040(3) Uani 1 1 d G . . . .
H123 H 1.2547 0.6270 1.3128 0.048 Uiso 1 1 calc R U . . .
C124 C 1.2602(2) 0.6945(2) 1.2667(3) 0.037(2) Uani 1 1 d G . . . .
H124 H 1.3031 0.7045 1.2926 0.044 Uiso 1 1 calc R U . . .
O10 O 1.0582(3) 0.6769(2) 1.0523(3) 0.0223(13) Uani 1 1 d . . . . .
C125 C 1.0603(2) 0.6486(2) 1.1597(2) 0.0238(17) Uani 1 1 d G . . . .
C126 C 1.0280(3) 0.6541(2) 1.0945(2) 0.0186(15) Uani 1 1 d G . . . .
C127 C 0.9632(3) 0.6342(2) 1.07164(19) 0.0255(17) Uani 1 1 d G . . . .
C128 C 0.9306(2) 0.6088(3) 1.1140(3) 0.036(2) Uani 1 1 d G . . . .
H128 H 0.8863 0.5953 1.0984 0.043 Uiso 1 1 calc R U . . .
C129 C 0.9629(3) 0.6034(3) 1.1793(2) 0.040(2) Uani 1 1 d G . . . .
H129 H 0.9407 0.5861 1.2082 0.048 Uiso 1 1 calc R U . . .
C130 C 1.0277(3) 0.6233(2) 1.20213(19) 0.034(2) Uani 1 1 d G . . . .
H130 H 1.0498 0.6196 1.2467 0.041 Uiso 1 1 calc R U . . .
Ti3 Ti 1.09384(7) 0.74016(5) 1.04203(7) 0.0181(3) Uani 1 1 d . . . . .
C131 C 0.9198(2) 0.6403(2) 1.00111(17) 0.0207(16) Uani 1 1 d G . . . .
C132 C 0.94968(17) 0.6389(2) 0.9477(2) 0.0253(17) Uani 1 1 d G . . . .
H132 H 0.9978 0.6384 0.9540 0.030 Uiso 1 1 calc R U . . .
C133 C 0.9091(2) 0.6382(2) 0.88492(19) 0.0232(16) Uani 1 1 d G . . . .
H133 H 0.9295 0.6372 0.8484 0.028 Uiso 1 1 calc R U . . .
C134 C 0.8386(2) 0.6389(2) 0.87565(17) 0.0180(15) Uani 1 1 d G . . . .
C135 C 0.80875(17) 0.6403(2) 0.9291(2) 0.0215(16) Uani 1 1 d G . . . .
H135 H 0.7606 0.6408 0.9228 0.026 Uiso 1 1 calc R U . . .
C136 C 0.8494(2) 0.6410(2) 0.99184(19) 0.0253(17) Uani 1 1 d G . . . .
H136 H 0.8290 0.6420 1.0284 0.030 Uiso 1 1 calc R U . . .
O11 O 0.6990(3) 0.6744(2) 0.8253(3) 0.0229(13) Uani 1 1 d . . . . .
C137 C 0.7939(2) 0.6297(2) 0.80572(18) 0.025(2) Uani 1 1 d G . . . .
C138 C 0.7290(2) 0.6496(2) 0.7831(2) 0.0191(18) Uani 1 1 d G . . . .
C139 C 0.6949(2) 0.6416(2) 0.7188(2) 0.0224(19) Uani 1 1 d G . . . .
C140 C 0.7256(3) 0.6138(2) 0.67721(18) 0.031(2) Uani 1 1 d G . . . .
H140 H 0.7023 0.6083 0.6333 0.037 Uiso 1 1 calc R U . . .
C141 C 0.7905(3) 0.5939(2) 0.6998(2) 0.027(2) Uani 1 1 d G . . . .
H141 H 0.8115 0.5749 0.6714 0.033 Uiso 1 1 calc R U . . .
C142 C 0.8246(2) 0.6019(2) 0.7641(2) 0.0193(17) Uani 1 1 d G . . . .
H142 H 0.8690 0.5883 0.7796 0.023 Uiso 1 1 calc R U . . .
O12 O 0.6239(3) 0.7391(2) 0.7418(3) 0.0243(13) Uani 1 1 d . . . . .
C143 C 0.6193(2) 0.6586(2) 0.6880(3) 0.035(2) Uani 1 1 d G . . . .
C144 C 0.5914(3) 0.7054(2) 0.6978(2) 0.0248(19) Uani 1 1 d G . . . .
C145 C 0.5281(3) 0.71929(19) 0.6605(3) 0.030(2) Uani 1 1 d G . . . .
C146 C 0.4927(2) 0.6863(2) 0.6133(3) 0.038(2) Uani 1 1 d G . . . .
H146 H 0.4494 0.6958 0.5878 0.046 Uiso 1 1 calc R U . . .
C147 C 0.5206(3) 0.6394(2) 0.6035(3) 0.044(3) Uani 1 1 d G . . . .
H147 H 0.4964 0.6169 0.5713 0.052 Uiso 1 1 calc R U . . .
C148 C 0.5839(3) 0.62556(19) 0.6408(3) 0.036(2) Uani 1 1 d G . . . .
H148 H 0.6030 0.5935 0.6341 0.043 Uiso 1 1 calc R U . . .
N5 N 1.1192(3) 0.8215(3) 1.0518(3) 0.0205(16) Uani 1 1 d . . . . .
H5A H 1.1653 0.8249 1.0629 0.025 Uiso 1 1 calc R U . . .
H5B H 1.1041 0.8368 1.0125 0.025 Uiso 1 1 calc R U . . .
C149 C 0.4964(3) 0.7688(2) 0.6695(3) 0.033(2) Uani 1 1 d G . . . .
C150 C 0.4728(3) 0.8001(3) 0.6161(2) 0.039(3) Uani 1 1 d G . . . .
H150 H 0.4786 0.7904 0.5742 0.046 Uiso 1 1 calc R U . . .
C151 C 0.4405(3) 0.8456(2) 0.6239(3) 0.052(3) Uani 1 1 d G . . . .
H151 H 0.4244 0.8670 0.5874 0.063 Uiso 1 1 calc R U . . .
C152 C 0.4320(3) 0.8598(2) 0.6852(3) 0.041(3) Uani 1 1 d G . . . .
H152 H 0.4100 0.8909 0.6905 0.049 Uiso 1 1 calc R U . . .
C153 C 0.4556(3) 0.8285(2) 0.7386(2) 0.039(3) Uani 1 1 d G . . . .
H153 H 0.4498 0.8382 0.7805 0.047 Uiso 1 1 calc R U . . .
C154 C 0.4878(3) 0.7830(2) 0.7308(2) 0.031(2) Uani 1 1 d G . . . .
H154 H 0.5040 0.7616 0.7673 0.037 Uiso 1 1 calc R U . . .
N6 N 1.0080(4) 0.7772(3) 1.0752(3) 0.0255(16) Uani 1 1 d . . . . .
H6A H 0.9688 0.7709 1.0450 0.031 Uiso 1 1 calc R U . . .
H6B H 1.0039 0.7623 1.1131 0.031 Uiso 1 1 calc R U . . .
C155 C 1.2696(3) 0.6514(3) 1.0228(2) 0.029(2) Uani 1 1 d G . . . .
C156 C 1.2384(2) 0.6354(3) 1.0719(3) 0.036(2) Uani 1 1 d G . . . .
H156 H 1.1904 0.6378 1.0660 0.043 Uiso 1 1 calc R U . . .
C157 C 1.2774(3) 0.6158(3) 1.1295(3) 0.046(3) Uani 1 1 d G . . . .
H157 H 1.2561 0.6048 1.1631 0.055 Uiso 1 1 calc R U . . .
C158 C 1.3477(3) 0.6123(3) 1.1381(3) 0.048(3) Uani 1 1 d G . . . .
H158 H 1.3744 0.5989 1.1775 0.058 Uiso 1 1 calc R U . . .
C159 C 1.3789(2) 0.6283(3) 1.0890(3) 0.044(3) Uani 1 1 d G . . . .
H159 H 1.4269 0.6259 1.0949 0.052 Uiso 1 1 calc R U . . .
C160 C 1.3398(3) 0.6479(3) 1.0314(3) 0.034(2) Uani 1 1 d G . . . .
H160 H 1.3612 0.6589 0.9978 0.040 Uiso 1 1 calc R U . . .
O13 O 1.1733(3) 0.7309(2) 1.0125(3) 0.0209(13) Uani 1 1 d . . . . .
C161 C 1.2289(3) 0.6715(2) 0.9587(2) 0.031(2) Uani 1 1 d G . . . .
C162 C 1.1855(3) 0.7129(2) 0.9554(2) 0.027(2) Uani 1 1 d G . . . .
C163 C 1.1562(3) 0.7344(2) 0.8954(3) 0.037(2) Uani 1 1 d G . . . .
C164 C 1.1703(3) 0.7144(3) 0.8387(2) 0.056(4) Uani 1 1 d G . . . .
H164 H 1.1503 0.7291 0.7977 0.067 Uiso 1 1 calc R U . . .
C165 C 1.2138(4) 0.6730(3) 0.8420(2) 0.057(4) Uani 1 1 d G . . . .
H165 H 1.2234 0.6594 0.8033 0.068 Uiso 1 1 calc R U . . .
C166 C 1.2431(3) 0.6515(2) 0.9021(3) 0.047(3) Uani 1 1 d G . . . .
H166 H 1.2728 0.6232 0.9043 0.056 Uiso 1 1 calc R U . . .
O14 O 1.0446(3) 0.7504(2) 0.9561(3) 0.0235(13) Uani 1 1 d . . . . .
C167 C 1.1121(3) 0.7825(2) 0.8872(3) 0.029(2) Uani 1 1 d G . . . .
C168 C 1.0530(3) 0.7849(2) 0.9107(3) 0.030(2) Uani 1 1 d G . . . .
C169 C 1.0083(2) 0.8254(2) 0.8936(3) 0.0254(19) Uani 1 1 d G . . . .
C170 C 1.0229(3) 0.8636(2) 0.8530(3) 0.034(2) Uani 1 1 d G . . . .
H170 H 0.9924 0.8913 0.8414 0.041 Uiso 1 1 calc R U . . .
C171 C 1.0820(3) 0.8611(2) 0.8296(3) 0.052(3) Uani 1 1 d G . . . .
H171 H 1.0919 0.8872 0.8018 0.062 Uiso 1 1 calc R U . . .
C172 C 1.1266(3) 0.8206(3) 0.8466(3) 0.045(3) Uani 1 1 d G . . . .
H172 H 1.1670 0.8189 0.8306 0.054 Uiso 1 1 calc R U . . .
N7 N 0.7514(4) 0.7706(3) 0.7954(4) 0.0267(17) Uani 1 1 d . . . . .
H7A H 0.7906 0.7625 0.8243 0.032 Uiso 1 1 calc R U . . .
H7B H 0.7526 0.7550 0.7571 0.032 Uiso 1 1 calc R U . . .
C173 C 0.9408(2) 0.8262(2) 0.9175(3) 0.0273(9) Uani 1 1 d G . . . .
C174 C 0.9094(3) 0.78074(17) 0.9271(3) 0.0273(9) Uani 1 1 d G . . . .
H174 H 0.9304 0.7493 0.9212 0.033 Uiso 1 1 calc R U . . .
C175 C 0.8473(3) 0.78123(17) 0.9455(3) 0.0273(9) Uani 1 1 d G . . . .
H175 H 0.8258 0.7501 0.9521 0.033 Uiso 1 1 calc R U . . .
C176 C 0.8166(2) 0.8272(2) 0.9543(3) 0.0273(9) Uani 1 1 d G . . . .
C177 C 0.8480(3) 0.87271(17) 0.9446(3) 0.0273(9) Uani 1 1 d G . . . .
H177 H 0.8270 0.9041 0.9506 0.033 Uiso 1 1 calc R U . . .
C178 C 0.9101(3) 0.87222(17) 0.9263(3) 0.0273(9) Uani 1 1 d G . . . .
H178 H 0.9315 0.9033 0.9197 0.033 Uiso 1 1 calc R U . . .
O15 O 0.7123(3) 0.7517(2) 0.9168(3) 0.0216(13) Uani 1 1 d . . . . .
C179 C 0.7484(2) 0.8284(2) 0.9759(3) 0.029(2) Uani 1 1 d G . . . .
C180 C 0.7021(3) 0.78871(19) 0.9602(3) 0.027(2) Uani 1 1 d G . . . .
C181 C 0.6426(3) 0.7889(2) 0.9831(3) 0.032(2) Uani 1 1 d G . . . .
C182 C 0.6292(3) 0.8288(2) 1.0217(3) 0.036(2) Uani 1 1 d G . . . .
H182 H 0.5885 0.8289 1.0373 0.043 Uiso 1 1 calc R U . . .
C183 C 0.6755(3) 0.8685(2) 1.0374(3) 0.042(3) Uani 1 1 d G . . . .
H183 H 0.6664 0.8958 1.0638 0.050 Uiso 1 1 calc R U . . .
C184 C 0.7350(3) 0.8683(2) 1.0145(3) 0.036(2) Uani 1 1 d G . . . .
H184 H 0.7666 0.8954 1.0252 0.043 Uiso 1 1 calc R U . . .
O16 O 0.5835(3) 0.7300(2) 0.8603(3) 0.0249(14) Uani 1 1 d . . . . .
C185 C 0.5960(3) 0.7421(2) 0.9767(3) 0.0371(10) Uani 1 1 d G . . . .
C186 C 0.5675(3) 0.7177(3) 0.9185(2) 0.0371(10) Uani 1 1 d G . . . .
C187 C 0.5219(3) 0.6780(2) 0.9177(2) 0.0371(10) Uani 1 1 d G . . . .
C188 C 0.5047(3) 0.6627(2) 0.9752(3) 0.0371(10) Uani 1 1 d G . . . .
H188 H 0.4735 0.6356 0.9747 0.045 Uiso 1 1 calc R U . . .
C189 C 0.5332(3) 0.6872(3) 1.0334(2) 0.0371(10) Uani 1 1 d G . . . .
H189 H 0.5215 0.6767 1.0727 0.045 Uiso 1 1 calc R U . . .
C190 C 0.5789(3) 0.7269(2) 1.0342(2) 0.0371(10) Uani 1 1 d G . . . .
H190 H 0.5983 0.7436 1.0740 0.045 Uiso 1 1 calc R U . . .
N8 N 0.6432(4) 0.8206(3) 0.8183(3) 0.0234(16) Uani 1 1 d . . . . .
H8A H 0.5974 0.8257 0.8073 0.028 Uiso 1 1 calc R U . . .
H8B H 0.6599 0.8371 0.8565 0.028 Uiso 1 1 calc R U . . .
C191 C 0.4816(3) 0.6528(2) 0.8557(3) 0.029(2) Uani 1 1 d G . . . .
C192 C 0.4127(3) 0.6439(3) 0.8508(3) 0.039(3) Uani 1 1 d G . . . .
H192 H 0.3916 0.6549 0.8845 0.047 Uiso 1 1 calc R U . . .
C193 C 0.3747(2) 0.6188(3) 0.7967(3) 0.051(3) Uani 1 1 d G . . . .
H193 H 0.3276 0.6127 0.7934 0.061 Uiso 1 1 calc R U . . .
C194 C 0.4056(3) 0.6027(3) 0.7474(3) 0.048(3) Uani 1 1 d G . . . .
H194 H 0.3796 0.5855 0.7104 0.057 Uiso 1 1 calc R U . . .
C195 C 0.4745(4) 0.6116(3) 0.7523(3) 0.051(3) Uani 1 1 d G . . . .
H195 H 0.4956 0.6005 0.7187 0.062 Uiso 1 1 calc R U . . .
C196 C 0.5125(2) 0.6367(3) 0.8064(3) 0.035(2) Uani 1 1 d G . . . .
H196 H 0.5596 0.6428 0.8098 0.041 Uiso 1 1 calc R U . . .
C197 C 1.0895(4) 0.8478(3) 1.1008(4) 0.031(2) Uani 1 1 d . . . . .
H197 H 1.1108 0.8331 1.1444 0.038 Uiso 1 1 calc R U . . .
C198 C 1.1077(3) 0.9031(2) 1.1023(3) 0.032(2) Uani 1 1 d G . . . .
C199 C 1.1563(4) 0.9203(3) 1.1555(3) 0.051(3) Uani 1 1 d G . . . .
H199 H 1.1736 0.8981 1.1909 0.062 Uiso 1 1 calc R U . . .
C200 C 1.1796(4) 0.9701(3) 1.1571(3) 0.070(4) Uani 1 1 d G . . . .
H200 H 1.2128 0.9819 1.1935 0.084 Uiso 1 1 calc R U . . .
C201 C 1.1543(5) 1.0027(2) 1.1055(5) 0.074(4) Uani 1 1 d G . . . .
H201 H 1.1702 1.0368 1.1066 0.089 Uiso 1 1 calc R U . . .
C202 C 1.1057(5) 0.9855(3) 1.0522(4) 0.104(6) Uani 1 1 d G . . . .
H202 H 1.0884 1.0078 1.0169 0.124 Uiso 1 1 calc R U . . .
C203 C 1.0824(4) 0.9357(3) 1.0506(3) 0.073(4) Uani 1 1 d G . . . .
H203 H 1.0492 0.9240 1.0142 0.088 Uiso 1 1 calc R U . . .
C204 C 1.0143(4) 0.8346(3) 1.0860(4) 0.0283(17) Uani 1 1 d . . . . .
H204 H 0.9920 0.8518 1.0444 0.034 Uiso 1 1 calc R U . . .
C205 C 0.9793(3) 0.8522(3) 1.1386(2) 0.0278(19) Uani 1 1 d G . . . .
C206 C 1.0023(3) 0.8361(3) 1.2026(3) 0.053(3) Uani 1 1 d G . . . .
H206 H 1.0415 0.8152 1.2141 0.063 Uiso 1 1 calc R U . . .
C207 C 0.9679(4) 0.8508(3) 1.2500(2) 0.056(3) Uani 1 1 d G . . . .
H207 H 0.9836 0.8398 1.2938 0.068 Uiso 1 1 calc R U . . .
C208 C 0.9105(4) 0.8814(3) 1.2333(3) 0.052(3) Uani 1 1 d G . . . .
H208 H 0.8870 0.8914 1.2657 0.063 Uiso 1 1 calc R U . . .
C209 C 0.8875(3) 0.8975(3) 1.1693(3) 0.070(4) Uani 1 1 d G . . . .
H209 H 0.8483 0.9184 1.1578 0.084 Uiso 1 1 calc R U . . .
C210 C 0.9219(3) 0.8828(3) 1.1219(2) 0.056(3) Uani 1 1 d G . . . .
H210 H 0.9062 0.8938 1.0781 0.067 Uiso 1 1 calc R U . . .
C211 C 0.7509(4) 0.8266(3) 0.7844(4) 0.0276(17) Uani 1 1 d . . . . .
H211 H 0.7737 0.8438 0.8260 0.033 Uiso 1 1 calc R U . . .
C212 C 0.7863(3) 0.8421(3) 0.7311(3) 0.034(2) Uani 1 1 d G . . . .
C213 C 0.7587(3) 0.8305(3) 0.6662(3) 0.051(3) Uani 1 1 d G . . . .
H213 H 0.7165 0.8130 0.6546 0.061 Uiso 1 1 calc R U . . .
C214 C 0.7928(3) 0.8444(3) 0.6183(2) 0.070(4) Uani 1 1 d G . . . .
H214 H 0.7739 0.8364 0.5740 0.085 Uiso 1 1 calc R U . . .
C215 C 0.8545(3) 0.8700(3) 0.6354(3) 0.045(3) Uani 1 1 d G . . . .
H215 H 0.8778 0.8795 0.6027 0.055 Uiso 1 1 calc R U . . .
C216 C 0.8821(3) 0.8817(3) 0.7003(3) 0.083(5) Uani 1 1 d G . . . .
H216 H 0.9243 0.8992 0.7119 0.100 Uiso 1 1 calc R U . . .
C217 C 0.8480(4) 0.8677(3) 0.7482(2) 0.060(4) Uani 1 1 d G . . . .
H217 H 0.8669 0.8757 0.7925 0.072 Uiso 1 1 calc R U . . .
C218 C 0.6746(4) 0.8425(3) 0.7665(4) 0.0269(18) Uani 1 1 d . . . . .
H218 H 0.6533 0.8252 0.7246 0.032 Uiso 1 1 calc R U . . .
C219 C 0.6601(5) 0.8979(3) 0.7574(5) 0.036(2) Uani 1 1 d . . . . .
C220 C 0.7004(8) 0.9353(5) 0.7900(7) 0.080(5) Uani 1 1 d . . . . .
H220 H 0.7414 0.9273 0.8205 0.096 Uiso 1 1 calc R U . . .
C221 C 0.6805(8) 0.9854(5) 0.7777(7) 0.083(5) Uani 1 1 d . . . . .
H221 H 0.7106 1.0117 0.7972 0.100 Uiso 1 1 calc R U . . .
C222 C 0.6203(8) 0.9984(5) 0.7392(6) 0.075(4) Uani 1 1 d . . . . .
H222 H 0.6061 1.0329 0.7350 0.090 Uiso 1 1 calc R U . . .
C223 C 0.5822(6) 0.9628(4) 0.7081(5) 0.055(3) Uani 1 1 d . . . . .
H223 H 0.5399 0.9715 0.6802 0.066 Uiso 1 1 calc R U . . .
C224 C 0.6016(5) 0.9132(4) 0.7147(5) 0.046(3) Uani 1 1 d . . . . .
H224 H 0.5738 0.8884 0.6889 0.055 Uiso 1 1 calc R U . . .
C225 C 0.4442(4) 0.1096(3) 0.5766(4) 0.066(3) Uani 1 1 d G . . . .
C226 C 0.4947(7) 0.0817(3) 0.5570(4) 0.105(6) Uani 1 1 d G . . . .
H226 H 0.4835 0.0610 0.5191 0.126 Uiso 1 1 calc R U . . .
C227 C 0.5615(5) 0.0840(3) 0.5928(6) 0.117(8) Uani 1 1 d G . . . .
H227 H 0.5960 0.0650 0.5794 0.141 Uiso 1 1 calc R U . . .
C228 C 0.5778(3) 0.1143(4) 0.6482(6) 0.129(8) Uani 1 1 d G . . . .
H228 H 0.6234 0.1159 0.6727 0.155 Uiso 1 1 calc R U . . .
C229 C 0.5273(6) 0.1422(3) 0.6678(3) 0.089(5) Uani 1 1 d G . . . .
H229 H 0.5384 0.1629 0.7057 0.107 Uiso 1 1 calc R U . . .
C230 C 0.4605(5) 0.1398(3) 0.6320(4) 0.082(4) Uani 1 1 d G . . . .
H230 H 0.4260 0.1589 0.6454 0.098 Uiso 1 1 calc R U . . .
C231 C 0.3717(9) 0.1084(7) 0.5417(10) 0.167(10) Uani 1 1 d . . . . .
H23A H 0.3654 0.1299 0.5027 0.251 Uiso 1 1 calc R U . . .
H23B H 0.3433 0.1212 0.5704 0.251 Uiso 1 1 calc R U . . .
H23C H 0.3585 0.0734 0.5288 0.251 Uiso 1 1 calc R U . . .
C232 C 0.1304(6) 0.5172(5) 0.0308(5) 0.112(6) Uani 1 1 d G . . . .
C233 C 0.1753(5) 0.5087(5) 0.0904(7) 0.106(6) Uani 1 1 d G . . . .
H233 H 0.2228 0.5067 0.0927 0.128 Uiso 1 1 calc R U . . .
C234 C 0.1505(8) 0.5030(5) 0.1466(5) 0.24(2) Uani 1 1 d G . . . .
H234 H 0.1812 0.4972 0.1872 0.285 Uiso 1 1 calc R U . . .
C235 C 0.0810(9) 0.5060(5) 0.1432(5) 0.209(19) Uani 1 1 d G . . . .
H235 H 0.0641 0.5021 0.1816 0.251 Uiso 1 1 calc R U . . .
C236 C 0.0362(5) 0.5145(4) 0.0837(7) 0.198(15) Uani 1 1 d G . . . .
H236 H -0.0114 0.5165 0.0814 0.238 Uiso 1 1 calc R U . . .
C237 C 0.0609(6) 0.5201(4) 0.0275(5) 0.084(5) Uani 1 1 d G . . . .
H237 H 0.0303 0.5259 -0.0132 0.101 Uiso 1 1 calc R U . . .
C238 C 0.1650(9) 0.5188(7) -0.0245(7) 0.108(6) Uani 1 1 d . . . . .
H23D H 0.1404 0.5419 -0.0581 0.161 Uiso 1 1 calc R U . . .
H23E H 0.1658 0.4847 -0.0428 0.161 Uiso 1 1 calc R U . . .
H23F H 0.2118 0.5310 -0.0090 0.161 Uiso 1 1 calc R U . . .
C239 C 0.8686(4) 0.5826(3) 0.4665(3) 0.063(4) Uani 1 1 d G . . . .
C240 C 0.8316(3) 0.5926(3) 0.4037(4) 0.048(3) Uani 1 1 d G . . . .
H240 H 0.7834 0.5950 0.3952 0.058 Uiso 1 1 calc R U . . .
C241 C 0.8652(3) 0.5991(3) 0.3533(3) 0.055(3) Uani 1 1 d G . . . .
H241 H 0.8399 0.6059 0.3104 0.066 Uiso 1 1 calc R U . . .
C242 C 0.9357(3) 0.5956(3) 0.3656(3) 0.063(3) Uani 1 1 d G . . . .
H242 H 0.9586 0.6001 0.3312 0.076 Uiso 1 1 calc R U . . .
C243 C 0.9727(3) 0.5856(3) 0.4284(4) 0.054(3) Uani 1 1 d G . . . .
H243 H 1.0209 0.5832 0.4369 0.065 Uiso 1 1 calc R U . . .
C244 C 0.9392(4) 0.5791(3) 0.4788(3) 0.055(3) Uani 1 1 d G . . . .
H244 H 0.9644 0.5723 0.5217 0.066 Uiso 1 1 calc R U . . .
C245 C 0.8303(9) 0.5752(7) 0.5189(7) 0.097(6) Uani 1 1 d . . . . .
H24A H 0.7823 0.5837 0.5021 0.145 Uiso 1 1 calc R U . . .
H24B H 0.8495 0.5974 0.5559 0.145 Uiso 1 1 calc R U . . .
H24C H 0.8342 0.5397 0.5333 0.145 Uiso 1 1 calc R U . . .
C246 C 0.6947(3) 0.5683(3) -0.0085(3) 0.047(2) Uani 1 1 d G . . . .
C247 C 0.7427(3) 0.5335(2) 0.0235(4) 0.073(3) Uani 1 1 d G . . . .
H247 H 0.7537 0.5046 0.0009 0.088 Uiso 1 1 calc R U . . .
C248 C 0.7745(3) 0.5411(3) 0.0885(4) 0.074(4) Uani 1 1 d G . . . .
H248 H 0.8072 0.5173 0.1103 0.089 Uiso 1 1 calc R U . . .
C249 C 0.7583(3) 0.5834(3) 0.1216(3) 0.061(3) Uani 1 1 d G . . . .
H249 H 0.7800 0.5886 0.1660 0.073 Uiso 1 1 calc R U . . .
C250 C 0.7104(4) 0.6181(3) 0.0896(3) 0.074(4) Uani 1 1 d G . . . .
H250 H 0.6993 0.6471 0.1123 0.089 Uiso 1 1 calc R U . . .
C251 C 0.6786(3) 0.6106(2) 0.0246(3) 0.049(2) Uani 1 1 d G . . . .
H251 H 0.6458 0.6343 0.0028 0.059 Uiso 1 1 calc R U . . .
C252 C 0.6574(7) 0.5582(6) -0.0751(6) 0.099(5) Uani 1 1 d . . . . .
H25A H 0.6830 0.5718 -0.1059 0.148 Uiso 1 1 calc R U . . .
H25B H 0.6127 0.5747 -0.0826 0.148 Uiso 1 1 calc R U . . .
H25C H 0.6513 0.5215 -0.0816 0.148 Uiso 1 1 calc R U . . .
C253 C 0.6614(6) 0.2367(4) 0.5458(4) 0.129(10) Uani 1 1 d DG . . . .
C254 C 0.5975(7) 0.2286(3) 0.5587(4) 0.113(8) Uani 1 1 d DG . . . .
H254 H 0.5799 0.1951 0.5580 0.135 Uiso 1 1 calc R U . . .
C255 C 0.5595(4) 0.2695(5) 0.5728(4) 0.118(9) Uani 1 1 d G . . . .
H255 H 0.5159 0.2639 0.5816 0.141 Uiso 1 1 calc R U . . .
C256 C 0.5854(5) 0.3185(4) 0.5739(4) 0.097(5) Uani 1 1 d G . . . .
H256 H 0.5594 0.3464 0.5835 0.117 Uiso 1 1 calc R U . . .
C257 C 0.6492(5) 0.3267(3) 0.5610(5) 0.092(5) Uani 1 1 d G . . . .
H257 H 0.6669 0.3602 0.5618 0.111 Uiso 1 1 calc R U . . .
C258 C 0.6872(4) 0.2858(5) 0.5470(4) 0.091(5) Uani 1 1 d DG . . . .
H258 H 0.7309 0.2914 0.5382 0.110 Uiso 1 1 calc R U . . .
C259 C 0.7072(9) 0.1969(5) 0.5243(5) 0.125 Uani 1 1 d D . . . .
H25D H 0.7127 0.1678 0.5541 0.188 Uiso 1 1 calc R U . . .
H25E H 0.7519 0.2119 0.5249 0.188 Uiso 1 1 calc R U . . .
H25F H 0.6864 0.1854 0.4800 0.188 Uiso 1 1 calc R U . . .
C260 C 0.3170(5) 0.8615(4) 0.9550(4) 0.082(5) Uani 1 1 d G . . . .
C261 C 0.3728(8) 0.8885(4) 0.9444(5) 0.22(2) Uani 1 1 d G . . . .
H261 H 0.3729 0.9246 0.9464 0.262 Uiso 1 1 calc R U . . .
C262 C 0.4282(5) 0.8628(8) 0.9307(5) 0.31(3) Uani 1 1 d G . . . .
H262 H 0.4663 0.8814 0.9234 0.370 Uiso 1 1 calc R U . . .
C263 C 0.4280(6) 0.8101(8) 0.9278(5) 0.142(13) Uani 1 1 d G . . . .
H263 H 0.4659 0.7925 0.9184 0.170 Uiso 1 1 calc R U . . .
C264 C 0.3723(8) 0.7830(4) 0.9384(5) 0.180(16) Uani 1 1 d G . . . .
H264 H 0.3721 0.7469 0.9364 0.216 Uiso 1 1 calc R U . . .
C265 C 0.3168(5) 0.8087(4) 0.9521(5) 0.097(6) Uani 1 1 d G . . . .
H265 H 0.2787 0.7902 0.9594 0.116 Uiso 1 1 calc R U . . .
C266 C 0.2559(8) 0.8879(5) 0.9621(5) 0.082 Uani 1 1 d . . . . .
H26A H 0.2632 0.9026 1.0058 0.124 Uiso 1 1 calc R U . . .
H26B H 0.2178 0.8639 0.9556 0.124 Uiso 1 1 calc R U . . .
H26C H 0.2455 0.9151 0.9295 0.124 Uiso 1 1 calc R U . . .
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'
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'
Ti Ti 0.2776 0.4457 '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'
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
C2 C1 C6 120.0 . .
C2 C1 C7 121.4(4) . .
C6 C1 C7 118.5(4) . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C8 O1 Ti1 138.0(5) . .
C8 C7 C12 120.0 . .
C8 C7 C1 120.6(4) . .
C12 C7 C1 119.4(4) . .
O1 C8 C9 123.2(4) . .
O1 C8 C7 116.8(4) . .
C9 C8 C7 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 C13 124.3(4) . .
C10 C9 C13 115.0(4) . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C14 O2 Ti1 136.9(4) . .
C14 C13 C18 120.0 . .
C14 C13 C9 126.0(4) . .
C18 C13 C9 114.0(4) . .
O2 C14 C15 119.1(4) . .
O2 C14 C13 120.9(4) . .
C15 C14 C13 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 C19 116.4(4) . .
C14 C15 C19 123.5(4) . .
C15 C16 C17 120.0 . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C13 120.0 . .
C17 C18 H18 120.0 . .
C13 C18 H18 120.0 . .
O2 Ti1 O1 90.9(3) . .
O2 Ti1 O5 107.9(3) . .
O1 Ti1 O5 96.4(3) . .
O2 Ti1 O6 97.8(3) . .
O1 Ti1 O6 166.8(3) . .
O5 Ti1 O6 90.3(2) . .
O2 Ti1 N1 162.3(3) . .
O1 Ti1 N1 81.9(3) . .
O5 Ti1 N1 89.1(3) . .
O6 Ti1 N1 86.9(3) . .
O2 Ti1 N2 88.4(3) . .
O1 Ti1 N2 80.7(3) . .
O5 Ti1 N2 163.5(3) . .
O6 Ti1 N2 89.7(3) . .
N1 Ti1 N2 74.5(3) . .
C20 C19 C24 120.0 . .
C20 C19 C15 121.7(4) . .
C24 C19 C15 117.5(4) . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 C25 122.8(3) . .
C21 C22 C25 116.7(3) . .
C24 C23 C22 120.0 . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C19 120.0 . .
C23 C24 H24 120.0 . .
C19 C24 H24 120.0 . .
C26 O3 Ti2 135.6(4) . .
C26 C25 C30 120.0 . .
C26 C25 C22 123.8(4) . .
C30 C25 C22 116.1(3) . .
O3 C26 C27 121.5(4) . .
O3 C26 C25 118.5(4) . .
C27 C26 C25 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 C31 125.8(3) . .
C28 C27 C31 114.0(3) . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 H30 120.0 . .
C25 C30 H30 120.0 . .
C32 O4 Ti2 139.0(5) . .
C32 C31 C36 120.0 . .
C32 C31 C27 124.3(4) . .
C36 C31 C27 114.8(4) . .
O4 C32 C31 122.3(4) . .
O4 C32 C33 117.7(4) . .
C31 C32 C33 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 C37 121.0(4) . .
C34 C33 C37 119.0(4) . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C31 120.0 . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
O3 Ti2 O8 108.6(3) . .
O3 Ti2 O4 91.4(3) . .
O8 Ti2 O4 97.0(3) . .
O3 Ti2 O7 95.4(2) . .
O8 Ti2 O7 91.2(2) . .
O4 Ti2 O7 167.1(3) . .
O3 Ti2 N4 163.9(2) . .
O8 Ti2 N4 87.1(3) . .
O4 Ti2 N4 83.1(3) . .
O7 Ti2 N4 87.4(3) . .
O3 Ti2 N3 91.6(3) . .
O8 Ti2 N3 159.7(3) . .
O4 Ti2 N3 79.8(3) . .
O7 Ti2 N3 89.1(2) . .
N4 Ti2 N3 72.6(3) . .
C38 C37 C42 120.0 . .
C38 C37 C33 120.4(4) . .
C42 C37 C33 119.5(4) . .
C37 C38 C39 120.0 . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C40 C39 C38 120.0 . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C41 C42 C37 120.0 . .
C41 C42 H42 120.0 . .
C37 C42 H42 120.0 . .
C85 N1 Ti1 116.9(5) . .
C85 N1 H1A 107.9 . .
Ti1 N1 H1A 108.1 . .
C85 N1 H1B 108.2 . .
Ti1 N1 H1B 108.2 . .
H1A N1 H1B 107.2 . .
C44 C43 C48 120.0 . .
C44 C43 C49 121.1(4) . .
C48 C43 C49 118.8(4) . .
C43 C44 C45 120.0 . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C47 C46 C45 120.0 . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C43 120.0 . .
C47 C48 H48 120.0 . .
C43 C48 H48 120.0 . .
C50 O5 Ti1 135.7(4) . .
C50 C49 C54 120.0 . .
C50 C49 C43 123.2(4) . .
C54 C49 C43 116.4(4) . .
O5 C50 C49 119.0(4) . .
O5 C50 C51 121.0(4) . .
C49 C50 C51 120.0 . .
C50 C51 C52 120.0 . .
C50 C51 C55 124.9(4) . .
C52 C51 C55 114.8(4) . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C49 120.0 . .
C53 C54 H54 120.0 . .
C49 C54 H54 120.0 . .
C56 O6 Ti1 130.5(5) . .
C56 C55 C60 120.0 . .
C56 C55 C51 122.2(4) . .
C60 C55 C51 116.9(4) . .
O6 C56 C57 121.1(4) . .
O6 C56 C55 118.7(4) . .
C57 C56 C55 120.0 . .
C56 C57 C58 120.0 . .
C56 C57 C61 121.4(4) . .
C58 C57 C61 118.2(4) . .
C59 C58 C57 120.0 . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C60 C59 C58 120.0 . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C59 C60 C55 120.0 . .
C59 C60 H60 120.0 . .
C55 C60 H60 120.0 . .
C92 N2 Ti1 107.7(5) . .
C92 N2 H2A 110.0 . .
Ti1 N2 H2A 110.1 . .
C92 N2 H2B 110.3 . .
Ti1 N2 H2B 110.2 . .
H2A N2 H2B 108.5 . .
C62 C61 C66 120.0 . .
C62 C61 C57 119.9(4) . .
C66 C61 C57 120.1(4) . .
C61 C62 C63 120.0 . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C62 C63 C64 120.0 . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C65 C64 C63 120.0 . .
C65 C64 C67 120.7(4) . .
C63 C64 C67 119.3(4) . .
C64 C65 C66 120.0 . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C65 C66 C61 120.0 . .
C65 C66 H66 120.0 . .
C61 C66 H66 120.0 . .
C68 O7 Ti2 127.4(5) . .
C68 C67 C72 120.0 . .
C68 C67 C64 121.4(4) . .
C72 C67 C64 117.9(4) . .
O7 C68 C69 120.1(4) . .
O7 C68 C67 119.7(4) . .
C69 C68 C67 120.0 . .
C68 C69 C70 120.0 . .
C68 C69 C73 121.3(4) . .
C70 C69 C73 118.3(4) . .
C69 C70 C71 120.0 . .
C69 C70 H70 120.0 . .
C71 C70 H70 120.0 . .
C70 C71 C72 120.0 . .
C70 C71 H71 120.0 . .
C72 C71 H71 120.0 . .
C71 C72 C67 120.0 . .
C71 C72 H72 120.0 . .
C67 C72 H72 120.0 . .
C74 O8 Ti2 132.9(5) . .
C74 C73 C78 120.0 . .
C74 C73 C69 124.8(4) . .
C78 C73 C69 115.1(4) . .
O8 C74 C73 120.4(4) . .
O8 C74 C75 119.6(4) . .
C73 C74 C75 120.0 . .
C76 C75 C74 120.0 . .
C76 C75 C79 118.1(4) . .
C74 C75 C79 121.5(4) . .
C77 C76 C75 120.0 . .
C77 C76 H76 120.0 . .
C75 C76 H76 120.0 . .
C78 C77 C76 120.0 . .
C78 C77 H77 120.0 . .
C76 C77 H77 120.0 . .
C77 C78 C73 120.0 . .
C77 C78 H78 120.0 . .
C73 C78 H78 120.0 . .
C99 N3 Ti2 109.9(5) . .
C99 N3 H3A 109.7 . .
Ti2 N3 H3A 109.7 . .
C99 N3 H3B 109.6 . .
Ti2 N3 H3B 109.7 . .
H3A N3 H3B 108.2 . .
C80 C79 C84 120.0 . .
C80 C79 C75 118.5(4) . .
C84 C79 C75 121.5(4) . .
C79 C80 C81 120.0 . .
C79 C80 H80 120.0 . .
C81 C80 H80 120.0 . .
C82 C81 C80 120.0 . .
C82 C81 H81 120.0 . .
C80 C81 H81 120.0 . .
C81 C82 C83 120.0 . .
C81 C82 H82 120.0 . .
C83 C82 H82 120.0 . .
C82 C83 C84 120.0 . .
C82 C83 H83 120.0 . .
C84 C83 H83 120.0 . .
C83 C84 C79 120.0 . .
C83 C84 H84 120.0 . .
C79 C84 H84 120.0 . .
N1 C85 C92 104.9(7) . .
N1 C85 C86 112.9(6) . .
C92 C85 C86 115.9(7) . .
N1 C85 H85 107.6 . .
C92 C85 H85 107.5 . .
C86 C85 H85 107.6 . .
C87 C86 C91 120.0 . .
C87 C86 C85 122.3(5) . .
C91 C86 C85 117.5(5) . .
C88 C87 C86 120.0 . .
C88 C87 H87 120.0 . .
C86 C87 H87 120.0 . .
C87 C88 C89 120.0 . .
C87 C88 H88 120.0 . .
C89 C88 H88 120.0 . .
C88 C89 C90 120.0 . .
C88 C89 H89 120.0 . .
C90 C89 H89 120.0 . .
C91 C90 C89 120.0 . .
C91 C90 H90 120.0 . .
C89 C90 H90 120.0 . .
C90 C91 C86 120.0 . .
C90 C91 H91 120.0 . .
C86 C91 H91 120.0 . .
C85 C92 N2 106.0(6) . .
C85 C92 C93 115.4(7) . .
N2 C92 C93 111.9(6) . .
C85 C92 H92 107.7 . .
N2 C92 H92 107.8 . .
C93 C92 H92 107.7 . .
C94 C93 C98 120.0 . .
C94 C93 C92 121.6(5) . .
C98 C93 C92 118.4(5) . .
C95 C94 C93 120.0 . .
C95 C94 H94 120.0 . .
C93 C94 H94 120.0 . .
C94 C95 C96 120.0 . .
C94 C95 H95 120.0 . .
C96 C95 H95 120.0 . .
C95 C96 C97 120.0 . .
C95 C96 H96 120.0 . .
C97 C96 H96 120.0 . .
C98 C97 C96 120.0 . .
C98 C97 H97 120.0 . .
C96 C97 H97 120.0 . .
C97 C98 C93 120.0 . .
C97 C98 H98 120.0 . .
C93 C98 H98 120.0 . .
C100 C99 N3 112.5(6) . .
C100 C99 C106 117.2(6) . .
N3 C99 C106 104.2(6) . .
C100 C99 H99 107.5 . .
N3 C99 H99 107.5 . .
C106 C99 H99 107.6 . .
C101 C100 C105 120.0 . .
C101 C100 C99 117.6(5) . .
C105 C100 C99 122.2(5) . .
C100 C101 C102 120.0 . .
C100 C101 H101 120.0 . .
C102 C101 H101 120.0 . .
C101 C102 C103 120.0 . .
C101 C102 H102 120.0 . .
C103 C102 H102 120.0 . .
C104 C103 C102 120.0 . .
C104 C103 H103 120.0 . .
C102 C103 H103 120.0 . .
C103 C104 C105 120.0 . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C104 C105 C100 120.0 . .
C104 C105 H105 120.0 . .
C100 C105 H105 120.0 . .
N4 C106 C107 112.7(6) . .
N4 C106 C99 106.1(7) . .
C107 C106 C99 115.1(6) . .
N4 C106 H106 107.5 . .
C107 C106 H106 107.7 . .
C99 C106 H106 107.5 . .
C106 N4 Ti2 118.9(5) . .
C106 N4 H4A 107.6 . .
Ti2 N4 H4A 107.6 . .
C106 N4 H4B 107.6 . .
Ti2 N4 H4B 107.5 . .
H4A N4 H4B 107.0 . .
C108 C107 C112 120.0 . .
C108 C107 C106 121.2(5) . .
C112 C107 C106 118.0(5) . .
C107 C108 C109 120.0 . .
C107 C108 H108 120.0 . .
C109 C108 H108 120.0 . .
C110 C109 C108 120.0 . .
C110 C109 H109 120.0 . .
C108 C109 H109 120.0 . .
C109 C110 C111 120.0 . .
C109 C110 H110 120.0 . .
C111 C110 H110 120.0 . .
C110 C111 C112 120.0 . .
C110 C111 H111 120.0 . .
C112 C111 H111 120.0 . .
C111 C112 C107 120.0 . .
C111 C112 H112 120.0 . .
C107 C112 H112 120.0 . .
O11 Ti4 O16 107.4(3) . .
O11 Ti4 O15 97.2(3) . .
O16 Ti4 O15 91.2(2) . .
O11 Ti4 O12 91.3(3) . .
O16 Ti4 O12 96.5(3) . .
O15 Ti4 O12 166.2(3) . .
O11 Ti4 N8 161.5(3) . .
O16 Ti4 N8 89.9(3) . .
O15 Ti4 N8 88.7(3) . .
O12 Ti4 N8 80.0(3) . .
O11 Ti4 N7 88.8(3) . .
O16 Ti4 N7 163.7(3) . .
O15 Ti4 N7 88.5(3) . .
O12 Ti4 N7 80.9(3) . .
N8 Ti4 N7 73.8(3) . .
C114 C113 C118 120.0 . .
C114 C113 C119 119.0(4) . .
C118 C113 C119 121.0(4) . .
C113 C114 C115 120.0 . .
C113 C114 H114 120.0 . .
C115 C114 H114 120.0 . .
C114 C115 C116 120.0 . .
C114 C115 H115 120.0 . .
C116 C115 H115 120.0 . .
C117 C116 C115 120.0 . .
C117 C116 H116 120.0 . .
C115 C116 H116 120.0 . .
C116 C117 C118 120.0 . .
C116 C117 H117 120.0 . .
C118 C117 H117 120.0 . .
C117 C118 C113 120.0 . .
C117 C118 H118 120.0 . .
C113 C118 H118 120.0 . .
C120 O9 Ti3 137.2(5) . .
C120 C119 C124 120.0 . .
C120 C119 C113 122.2(4) . .
C124 C119 C113 117.8(4) . .
O9 C120 C121 122.8(4) . .
O9 C120 C119 117.2(4) . .
C121 C120 C119 120.0 . .
C120 C121 C122 120.0 . .
C120 C121 C125 124.5(4) . .
C122 C121 C125 114.8(4) . .
C121 C122 C123 120.0 . .
C121 C122 H122 120.0 . .
C123 C122 H122 120.0 . .
C124 C123 C122 120.0 . .
C124 C123 H123 120.0 . .
C122 C123 H123 120.0 . .
C123 C124 C119 120.0 . .
C123 C124 H124 120.0 . .
C119 C124 H124 120.0 . .
C126 O10 Ti3 137.3(5) . .
C126 C125 C130 120.0 . .
C126 C125 C121 125.7(4) . .
C130 C125 C121 114.2(4) . .
O10 C126 C125 121.6(4) . .
O10 C126 C127 118.3(4) . .
C125 C126 C127 120.0 . .
C128 C127 C126 120.0 . .
C128 C127 C131 114.7(4) . .
C126 C127 C131 125.2(4) . .
C127 C128 C129 120.0 . .
C127 C128 H128 120.0 . .
C129 C128 H128 120.0 . .
C128 C129 C130 120.0 . .
C128 C129 H129 120.0 . .
C130 C129 H129 120.0 . .
C129 C130 C125 120.0 . .
C129 C130 H130 120.0 . .
C125 C130 H130 120.0 . .
O10 Ti3 O13 107.9(3) . .
O10 Ti3 O14 96.1(3) . .
O13 Ti3 O14 90.4(2) . .
O10 Ti3 O9 90.3(3) . .
O13 Ti3 O9 98.3(2) . .
O14 Ti3 O9 167.1(3) . .
O10 Ti3 N5 162.9(3) . .
O13 Ti3 N5 87.7(3) . .
O14 Ti3 N5 90.7(3) . .
O9 Ti3 N5 80.2(3) . .
O10 Ti3 N6 90.5(3) . .
O13 Ti3 N6 161.6(3) . .
O14 Ti3 N6 87.6(3) . .
O9 Ti3 N6 81.1(3) . .
N5 Ti3 N6 74.1(3) . .
C132 C131 C136 120.0 . .
C132 C131 C127 121.2(4) . .
C136 C131 C127 118.3(4) . .
C131 C132 C133 120.0 . .
C131 C132 H132 120.0 . .
C133 C132 H132 120.0 . .
C132 C133 C134 120.0 . .
C132 C133 H133 120.0 . .
C134 C133 H133 120.0 . .
C135 C134 C133 120.0 . .
C135 C134 C137 120.2(4) . .
C133 C134 C137 119.1(4) . .
C134 C135 C136 120.0 . .
C134 C135 H135 120.0 . .
C136 C135 H135 120.0 . .
C135 C136 C131 120.0 . .
C135 C136 H136 120.0 . .
C131 C136 H136 120.0 . .
C138 O11 Ti4 136.8(5) . .
C138 C137 C142 120.0 . .
C138 C137 C134 124.4(4) . .
C142 C137 C134 115.5(4) . .
O11 C138 C139 121.1(4) . .
O11 C138 C137 118.8(4) . .
C139 C138 C137 120.0 . .
C138 C139 C140 120.0 . .
C138 C139 C143 125.4(4) . .
C140 C139 C143 114.4(4) . .
C141 C140 C139 120.0 . .
C141 C140 H140 120.0 . .
C139 C140 H140 120.0 . .
C142 C141 C140 120.0 . .
C142 C141 H141 120.0 . .
C140 C141 H141 120.0 . .
C141 C142 C137 120.0 . .
C141 C142 H142 120.0 . .
C137 C142 H142 120.0 . .
C144 O12 Ti4 135.7(5) . .
C144 C143 C148 120.0 . .
C144 C143 C139 125.0(4) . .
C148 C143 C139 114.3(4) . .
O12 C144 C145 117.5(5) . .
O12 C144 C143 122.5(5) . .
C145 C144 C143 120.0 . .
C146 C145 C144 120.0 . .
C146 C145 C149 118.3(4) . .
C144 C145 C149 121.7(4) . .
C145 C146 C147 120.0 . .
C145 C146 H146 120.0 . .
C147 C146 H146 120.0 . .
C148 C147 C146 120.0 . .
C148 C147 H147 120.0 . .
C146 C147 H147 120.0 . .
C147 C148 C143 120.0 . .
C147 C148 H148 120.0 . .
C143 C148 H148 120.0 . .
C197 N5 Ti3 113.6(5) . .
C197 N5 H5A 109.1 . .
Ti3 N5 H5A 108.9 . .
C197 N5 H5B 108.7 . .
Ti3 N5 H5B 108.7 . .
H5A N5 H5B 107.7 . .
C150 C149 C154 120.0 . .
C150 C149 C145 119.8(4) . .
C154 C149 C145 120.1(4) . .
C149 C150 C151 120.0 . .
C149 C150 H150 120.0 . .
C151 C150 H150 120.0 . .
C150 C151 C152 120.0 . .
C150 C151 H151 120.0 . .
C152 C151 H151 120.0 . .
C151 C152 C153 120.0 . .
C151 C152 H152 120.0 . .
C153 C152 H152 120.0 . .
C154 C153 C152 120.0 . .
C154 C153 H153 120.0 . .
C152 C153 H153 120.0 . .
C153 C154 C149 120.0 . .
C153 C154 H154 120.0 . .
C149 C154 H154 120.0 . .
C204 N6 Ti3 115.7(5) . .
C204 N6 H6A 108.3 . .
Ti3 N6 H6A 108.3 . .
C204 N6 H6B 108.6 . .
Ti3 N6 H6B 108.2 . .
H6A N6 H6B 107.4 . .
C156 C155 C160 120.0 . .
C156 C155 C161 121.7(4) . .
C160 C155 C161 118.3(4) . .
C155 C156 C157 120.0 . .
C155 C156 H156 120.0 . .
C157 C156 H156 120.0 . .
C158 C157 C156 120.0 . .
C158 C157 H157 120.0 . .
C156 C157 H157 120.0 . .
C159 C158 C157 120.0 . .
C159 C158 H158 120.0 . .
C157 C158 H158 120.0 . .
C158 C159 C160 120.0 . .
C158 C159 H159 120.0 . .
C160 C159 H159 120.0 . .
C159 C160 C155 120.0 . .
C159 C160 H160 120.0 . .
C155 C160 H160 120.0 . .
C162 O13 Ti3 132.7(5) . .
C162 C161 C166 120.0 . .
C162 C161 C155 122.0(4) . .
C166 C161 C155 117.4(4) . .
O13 C162 C163 122.5(5) . .
O13 C162 C161 117.5(5) . .
C163 C162 C161 120.0 . .
C162 C163 C164 120.0 . .
C162 C163 C167 123.7(4) . .
C164 C163 C167 116.1(4) . .
C163 C164 C165 120.0 . .
C163 C164 H164 120.0 . .
C165 C164 H164 120.0 . .
C166 C165 C164 120.0 . .
C166 C165 H165 120.0 . .
C164 C165 H165 120.0 . .
C165 C166 C161 120.0 . .
C165 C166 H166 120.0 . .
C161 C166 H166 120.0 . .
C168 O14 Ti3 130.8(5) . .
C168 C167 C172 120.0 . .
C168 C167 C163 121.3(4) . .
C172 C167 C163 117.9(4) . .
O14 C168 C169 121.4(4) . .
O14 C168 C167 118.1(4) . .
C169 C168 C167 120.0 . .
C168 C169 C170 120.0 . .
C168 C169 C173 119.3(4) . .
C170 C169 C173 120.6(4) . .
C171 C170 C169 120.0 . .
C171 C170 H170 120.0 . .
C169 C170 H170 120.0 . .
C170 C171 C172 120.0 . .
C170 C171 H171 120.0 . .
C172 C171 H171 120.0 . .
C171 C172 C167 120.0 . .
C171 C172 H172 120.0 . .
C167 C172 H172 120.0 . .
C211 N7 Ti4 117.0(5) . .
C211 N7 H7A 108.1 . .
Ti4 N7 H7A 107.9 . .
C211 N7 H7B 108.2 . .
Ti4 N7 H7B 108.0 . .
H7A N7 H7B 107.2 . .
C174 C173 C178 120.0 . .
C174 C173 C169 119.7(4) . .
C178 C173 C169 120.2(4) . .
C175 C174 C173 120.0 . .
C175 C174 H174 120.0 . .
C173 C174 H174 120.0 . .
C176 C175 C174 120.0 . .
C176 C175 H175 120.0 . .
C174 C175 H175 120.0 . .
C175 C176 C177 120.0 . .
C175 C176 C179 120.6(4) . .
C177 C176 C179 119.4(4) . .
C178 C177 C176 120.0 . .
C178 C177 H177 120.0 . .
C176 C177 H177 120.0 . .
C177 C178 C173 120.0 . .
C177 C178 H178 120.0 . .
C173 C178 H178 120.0 . .
C180 O15 Ti4 130.3(5) . .
C180 C179 C184 120.0 . .
C180 C179 C176 120.6(4) . .
C184 C179 C176 119.3(4) . .
O15 C180 C181 120.0(4) . .
O15 C180 C179 119.7(4) . .
C181 C180 C179 120.0 . .
C180 C181 C182 120.0 . .
C180 C181 C185 121.7(4) . .
C182 C181 C185 117.5(4) . .
C183 C182 C181 120.0 . .
C183 C182 H182 120.0 . .
C181 C182 H182 120.0 . .
C182 C183 C184 120.0 . .
C182 C183 H183 120.0 . .
C184 C183 H183 120.0 . .
C183 C184 C179 120.0 . .
C183 C184 H184 120.0 . .
C179 C184 H184 120.0 . .
C186 O16 Ti4 135.0(5) . .
C186 C185 C190 120.0 . .
C186 C185 C181 124.9(4) . .
C190 C185 C181 114.9(4) . .
O16 C186 C185 123.0(5) . .
O16 C186 C187 117.0(5) . .
C185 C186 C187 120.0 . .
C186 C187 C188 120.0 . .
C186 C187 C191 124.1(4) . .
C188 C187 C191 115.5(4) . .
C189 C188 C187 120.0 . .
C189 C188 H188 120.0 . .
C187 C188 H188 120.0 . .
C190 C189 C188 120.0 . .
C190 C189 H189 120.0 . .
C188 C189 H189 120.0 . .
C189 C190 C185 120.0 . .
C189 C190 H190 120.0 . .
C185 C190 H190 120.0 . .
C218 N8 Ti4 112.0(5) . .
C218 N8 H8A 109.1 . .
Ti4 N8 H8A 109.1 . .
C218 N8 H8B 109.3 . .
Ti4 N8 H8B 109.3 . .
H8A N8 H8B 108.0 . .
C192 C191 C196 120.0 . .
C192 C191 C187 117.9(4) . .
C196 C191 C187 122.0(4) . .
C193 C192 C191 120.0 . .
C193 C192 H192 120.0 . .
C191 C192 H192 120.0 . .
C192 C193 C194 120.0 . .
C192 C193 H193 120.0 . .
C194 C193 H193 120.0 . .
C193 C194 C195 120.0 . .
C193 C194 H194 120.0 . .
C195 C194 H194 120.0 . .
C194 C195 C196 120.0 . .
C194 C195 H195 120.0 . .
C196 C195 H195 120.0 . .
C195 C196 C191 120.0 . .
C195 C196 H196 120.0 . .
C191 C196 H196 120.0 . .
N5 C197 C198 109.5(7) . .
N5 C197 C204 106.9(7) . .
C198 C197 C204 117.0(7) . .
N5 C197 H197 107.5 . .
C198 C197 H197 107.6 . .
C204 C197 H197 108.0 . .
C199 C198 C203 120.0 . .
C199 C198 C197 117.2(6) . .
C203 C198 C197 122.5(6) . .
C198 C199 C200 120.0 . .
C198 C199 H199 120.0 . .
C200 C199 H199 120.0 . .
C201 C200 C199 120.0 . .
C201 C200 H200 120.0 . .
C199 C200 H200 120.0 . .
C200 C201 C202 120.0 . .
C200 C201 H201 120.0 . .
C202 C201 H201 120.0 . .
C201 C202 C203 120.0 . .
C201 C202 H202 120.0 . .
C203 C202 H202 120.0 . .
C202 C203 C198 120.0 . .
C202 C203 H203 120.0 . .
C198 C203 H203 120.0 . .
C205 C204 N6 112.0(6) . .
C205 C204 C197 112.8(6) . .
N6 C204 C197 107.6(6) . .
C205 C204 H204 108.0 . .
N6 C204 H204 108.0 . .
C197 C204 H204 108.2 . .
C206 C205 C210 120.0 . .
C206 C205 C204 120.6(5) . .
C210 C205 C204 119.4(5) . .
C205 C206 C207 120.0 . .
C205 C206 H206 120.0 . .
C207 C206 H206 120.0 . .
C208 C207 C206 120.0 . .
C208 C207 H207 120.0 . .
C206 C207 H207 120.0 . .
C207 C208 C209 120.0 . .
C207 C208 H208 120.0 . .
C209 C208 H208 120.0 . .
C210 C209 C208 120.0 . .
C210 C209 H209 120.0 . .
C208 C209 H209 120.0 . .
C209 C210 C205 120.0 . .
C209 C210 H210 120.0 . .
C205 C210 H210 120.0 . .
N7 C211 C212 113.1(7) . .
N7 C211 C218 105.9(6) . .
C212 C211 C218 110.6(6) . .
N7 C211 H211 109.2 . .
C212 C211 H211 108.9 . .
C218 C211 H211 109.1 . .
C213 C212 C217 120.0 . .
C213 C212 C211 121.2(5) . .
C217 C212 C211 118.8(5) . .
C212 C213 C214 120.0 . .
C212 C213 H213 120.0 . .
C214 C213 H213 120.0 . .
C215 C214 C213 120.0 . .
C215 C214 H214 120.0 . .
C213 C214 H214 120.0 . .
C214 C215 C216 120.0 . .
C214 C215 H215 120.0 . .
C216 C215 H215 120.0 . .
C217 C216 C215 120.0 . .
C217 C216 H216 120.0 . .
C215 C216 H216 120.0 . .
C216 C217 C212 120.0 . .
C216 C217 H217 120.0 . .
C212 C217 H217 120.0 . .
C219 C218 N8 111.7(7) . .
C219 C218 C211 116.6(7) . .
N8 C218 C211 106.0(6) . .
C219 C218 H218 107.2 . .
N8 C218 H218 107.5 . .
C211 C218 H218 107.5 . .
C220 C219 C224 116.5(9) . .
C220 C219 C218 124.4(9) . .
C224 C219 C218 119.1(9) . .
C219 C220 C221 118.6(12) . .
C219 C220 H220 120.4 . .
C221 C220 H220 121.1 . .
C222 C221 C220 122.7(13) . .
C222 C221 H221 118.8 . .
C220 C221 H221 118.5 . .
C223 C222 C221 118.3(11) . .
C223 C222 H222 120.8 . .
C221 C222 H222 120.9 . .
C222 C223 C224 121.3(11) . .
C222 C223 H223 119.2 . .
C224 C223 H223 119.5 . .
C223 C224 C219 122.2(10) . .
C223 C224 H224 118.7 . .
C219 C224 H224 119.1 . .
C226 C225 C230 120.0 . .
C226 C225 C231 123.2(13) . .
C230 C225 C231 116.8(13) . .
C225 C226 C227 120.0 . .
C225 C226 H226 120.0 . .
C227 C226 H226 120.0 . .
C226 C227 C228 120.0 . .
C226 C227 H227 120.0 . .
C228 C227 H227 120.0 . .
C229 C228 C227 120.0 . .
C229 C228 H228 120.0 . .
C227 C228 H228 120.0 . .
C228 C229 C230 120.0 . .
C228 C229 H229 120.0 . .
C230 C229 H229 120.0 . .
C229 C230 C225 120.0 . .
C229 C230 H230 120.0 . .
C225 C230 H230 120.0 . .
C225 C231 H23A 109.2 . .
C225 C231 H23B 110.5 . .
H23A C231 H23B 109.5 . .
C225 C231 H23C 108.8 . .
H23A C231 H23C 109.5 . .
H23B C231 H23C 109.4 . .
C233 C232 C237 120.0 . .
C233 C232 C238 112.8(11) . .
C237 C232 C238 127.1(11) . .
C232 C233 C234 120.0 . .
C232 C233 H233 120.0 . .
C234 C233 H233 120.0 . .
C233 C234 C235 120.0 . .
C233 C234 H234 120.0 . .
C235 C234 H234 120.0 . .
C236 C235 C234 120.0 . .
C236 C235 H235 120.0 . .
C234 C235 H235 120.0 . .
C237 C236 C235 120.0 . .
C237 C236 H236 120.0 . .
C235 C236 H236 120.0 . .
C236 C237 C232 120.0 . .
C236 C237 H237 120.0 . .
C232 C237 H237 120.0 . .
C232 C238 H23D 110.3 . .
C232 C238 H23E 108.7 . .
H23D C238 H23E 109.4 . .
C232 C238 H23F 109.4 . .
H23D C238 H23F 109.5 . .
H23E C238 H23F 109.5 . .
C240 C239 C244 120.0 . .
C240 C239 C245 118.1(9) . .
C244 C239 C245 121.9(8) . .
C239 C240 C241 120.0 . .
C239 C240 H240 120.0 . .
C241 C240 H240 120.0 . .
C242 C241 C240 120.0 . .
C242 C241 H241 120.0 . .
C240 C241 H241 120.0 . .
C241 C242 C243 120.0 . .
C241 C242 H242 120.0 . .
C243 C242 H242 120.0 . .
C244 C243 C242 120.0 . .
C244 C243 H243 120.0 . .
C242 C243 H243 120.0 . .
C243 C244 C239 120.0 . .
C243 C244 H244 120.0 . .
C239 C244 H244 120.0 . .
C239 C245 H24A 110.0 . .
C239 C245 H24B 109.3 . .
H24A C245 H24B 109.5 . .
C239 C245 H24C 109.1 . .
H24A C245 H24C 109.5 . .
H24B C245 H24C 109.5 . .
C247 C246 C251 120.0 . .
C247 C246 C252 120.0(8) . .
C251 C246 C252 119.8(8) . .
C248 C247 C246 120.0 . .
C248 C247 H247 120.0 . .
C246 C247 H247 120.0 . .
C247 C248 C249 120.0 . .
C247 C248 H248 120.0 . .
C249 C248 H248 120.0 . .
C248 C249 C250 120.0 . .
C248 C249 H249 120.0 . .
C250 C249 H249 120.0 . .
C251 C250 C249 120.0 . .
C251 C250 H250 120.0 . .
C249 C250 H250 120.0 . .
C250 C251 C246 120.0 . .
C250 C251 H251 120.0 . .
C246 C251 H251 120.0 . .
C246 C252 H25A 109.8 . .
C246 C252 H25B 109.8 . .
H25A C252 H25B 109.4 . .
C246 C252 H25C 109.0 . .
H25A C252 H25C 109.4 . .
H25B C252 H25C 109.4 . .
C254 C253 C258 120.0 . .
C254 C253 C259 126.7(10) . .
C258 C253 C259 113.1(10) . .
C253 C254 C255 120.0 . .
C253 C254 H254 120.0 . .
C255 C254 H254 120.0 . .
C256 C255 C254 120.0 . .
C256 C255 H255 120.0 . .
C254 C255 H255 120.0 . .
C255 C256 C257 120.0 . .
C255 C256 H256 120.0 . .
C257 C256 H256 120.0 . .
C258 C257 C256 120.0 . .
C258 C257 H257 120.0 . .
C256 C257 H257 120.0 . .
C257 C258 C253 120.0 . .
C257 C258 H258 120.0 . .
C253 C258 H258 120.0 . .
C253 C259 H25D 110.3 . .
C253 C259 H25E 108.7 . .
H25D C259 H25E 109.5 . .
C253 C259 H25F 109.4 . .
H25D C259 H25F 109.5 . .
H25E C259 H25F 109.5 . .
C261 C260 C265 120.0 . .
C261 C260 C266 120.3(11) . .
C265 C260 C266 119.3(12) . .
C260 C261 C262 120.0 . .
C260 C261 H261 120.0 . .
C262 C261 H261 120.0 . .
C263 C262 C261 120.0 . .
C263 C262 H262 120.0 . .
C261 C262 H262 120.0 . .
C262 C263 C264 120.0 . .
C262 C263 H263 120.0 . .
C264 C263 H263 120.0 . .
C265 C264 C263 120.0 . .
C265 C264 H264 120.0 . .
C263 C264 H264 120.0 . .
C264 C265 C260 120.0 . .
C264 C265 H265 120.0 . .
C260 C265 H265 120.0 . .
C260 C266 H26A 109.7 . .
C260 C266 H26B 109.4 . .
H26A C266 H26B 109.5 . .
C260 C266 H26C 109.3 . .
H26A C266 H26C 109.5 . .
H26B C266 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C7 1.536(6) .
C2 C3 1.3900 .
C2 H2 0.9500 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 H6 0.9500 .
O1 C8 1.335(7) .
O1 Ti1 1.884(5) .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C9 C10 1.3900 .
C9 C13 1.580(6) .
C10 C11 1.3900 .
C10 H10 0.9500 .
C11 C12 1.3900 .
C11 H11 0.9500 .
C12 H12 0.9500 .
O2 C14 1.360(6) .
O2 Ti1 1.828(6) .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C15 C19 1.573(5) .
C16 C17 1.3900 .
C16 H16 0.9500 .
C17 C18 1.3900 .
C17 H17 0.9500 .
C18 H18 0.9500 .
Ti1 O5 1.872(6) .
Ti1 O6 1.898(6) .
Ti1 N1 2.182(8) .
Ti1 N2 2.278(6) .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C20 H20 0.9500 .
C21 C22 1.3900 .
C21 H21 0.9500 .
C22 C23 1.3900 .
C22 C25 1.577(5) .
C23 C24 1.3900 .
C23 H23 0.9500 .
C24 H24 0.9500 .
O3 C26 1.367(6) .
O3 Ti2 1.832(6) .
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C27 C31 1.583(5) .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 H30 0.9500 .
O4 C32 1.346(7) .
O4 Ti2 1.880(6) .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C33 C37 1.519(6) .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 H36 0.9500 .
Ti2 O8 1.867(6) .
Ti2 O7 1.916(6) .
Ti2 N4 2.206(8) .
Ti2 N3 2.291(7) .
C37 C38 1.3900 .
C37 C42 1.3900 .
C38 C39 1.3900 .
C38 H38 0.9500 .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 H41 0.9500 .
C42 H42 0.9500 .
N1 C85 1.504(11) .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
C43 C44 1.3900 .
C43 C48 1.3900 .
C43 C49 1.511(6) .
C44 C45 1.3900 .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 H48 0.9500 .
O5 C50 1.340(7) .
C49 C50 1.3900 .
C49 C54 1.3900 .
C50 C51 1.3900 .
C51 C52 1.3900 .
C51 C55 1.536(6) .
C52 C53 1.3900 .
C52 H52 0.9500 .
C53 C54 1.3900 .
C53 H53 0.9500 .
C54 H54 0.9500 .
O6 C56 1.338(7) .
C55 C56 1.3900 .
C55 C60 1.3900 .
C56 C57 1.3900 .
C57 C58 1.3900 .
C57 C61 1.541(5) .
C58 C59 1.3900 .
C58 H58 0.9500 .
C59 C60 1.3900 .
C59 H59 0.9500 .
C60 H60 0.9500 .
N2 C92 1.501(11) .
N2 H2A 0.9100 .
N2 H2B 0.9100 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C62 H62 0.9500 .
C63 C64 1.3900 .
C63 H63 0.9500 .
C64 C65 1.3900 .
C64 C67 1.538(5) .
C65 C66 1.3900 .
C65 H65 0.9500 .
C66 H66 0.9500 .
O7 C68 1.339(6) .
C67 C68 1.3900 .
C67 C72 1.3900 .
C68 C69 1.3900 .
C69 C70 1.3900 .
C69 C73 1.542(5) .
C70 C71 1.3900 .
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 H71 0.9500 .
C72 H72 0.9500 .
O8 C74 1.351(7) .
C73 C74 1.3900 .
C73 C78 1.3900 .
C74 C75 1.3900 .
C75 C76 1.3900 .
C75 C79 1.509(5) .
C76 C77 1.3900 .
C76 H76 0.9500 .
C77 C78 1.3900 .
C77 H77 0.9500 .
C78 H78 0.9500 .
N3 C99 1.500(11) .
N3 H3A 0.9100 .
N3 H3B 0.9100 .
C79 C80 1.3900 .
C79 C84 1.3900 .
C80 C81 1.3900 .
C80 H80 0.9500 .
C81 C82 1.3900 .
C81 H81 0.9500 .
C82 C83 1.3900 .
C82 H82 0.9500 .
C83 C84 1.3900 .
C83 H83 0.9500 .
C84 H84 0.9500 .
C85 C92 1.519(11) .
C85 C86 1.495(10) .
C85 H85 1.0000 .
C86 C87 1.3900 .
C86 C91 1.3900 .
C87 C88 1.3900 .
C87 H87 0.9500 .
C88 C89 1.3900 .
C88 H88 0.9500 .
C89 C90 1.3900 .
C89 H89 0.9500 .
C90 C91 1.3900 .
C90 H90 0.9500 .
C91 H91 0.9500 .
C92 C93 1.516(8) .
C92 H92 1.0000 .
C93 C94 1.3900 .
C93 C98 1.3900 .
C94 C95 1.3900 .
C94 H94 0.9500 .
C95 C96 1.3900 .
C95 H95 0.9500 .
C96 C97 1.3900 .
C96 H96 0.9500 .
C97 C98 1.3900 .
C97 H97 0.9500 .
C98 H98 0.9500 .
C99 C100 1.487(8) .
C99 C106 1.552(11) .
C99 H99 1.0000 .
C100 C101 1.3900 .
C100 C105 1.3900 .
C101 C102 1.3900 .
C101 H101 0.9500 .
C102 C103 1.3900 .
C102 H102 0.9500 .
C103 C104 1.3900 .
C103 H103 0.9500 .
C104 C105 1.3900 .
C104 H104 0.9500 .
C105 H105 0.9500 .
C106 N4 1.462(10) .
C106 C107 1.520(10) .
C106 H106 1.0000 .
N4 H4A 0.9100 .
N4 H4B 0.9100 .
C107 C108 1.3900 .
C107 C112 1.3900 .
C108 C109 1.3900 .
C108 H108 0.9500 .
C109 C110 1.3900 .
C109 H109 0.9500 .
C110 C111 1.3900 .
C110 H110 0.9500 .
C111 C112 1.3900 .
C111 H111 0.9500 .
C112 H112 0.9500 .
Ti4 O11 1.832(6) .
Ti4 O16 1.863(5) .
Ti4 O15 1.866(6) .
Ti4 O12 1.893(6) .
Ti4 N8 2.221(7) .
Ti4 N7 2.244(7) .
C113 C114 1.3900 .
C113 C118 1.3900 .
C113 C119 1.505(6) .
C114 C115 1.3900 .
C114 H114 0.9500 .
C115 C116 1.3900 .
C115 H115 0.9500 .
C116 C117 1.3900 .
C116 H116 0.9500 .
C117 C118 1.3900 .
C117 H117 0.9500 .
C118 H118 0.9500 .
O9 C120 1.330(7) .
O9 Ti3 1.897(6) .
C119 C120 1.3900 .
C119 C124 1.3900 .
C120 C121 1.3900 .
C121 C122 1.3900 .
C121 C125 1.561(6) .
C122 C123 1.3900 .
C122 H122 0.9500 .
C123 C124 1.3900 .
C123 H123 0.9500 .
C124 H124 0.9500 .
O10 C126 1.328(6) .
O10 Ti3 1.844(6) .
C125 C126 1.3900 .
C125 C130 1.3900 .
C126 C127 1.3900 .
C127 C128 1.3900 .
C127 C131 1.554(5) .
C128 C129 1.3900 .
C128 H128 0.9500 .
C129 C130 1.3900 .
C129 H129 0.9500 .
C130 H130 0.9500 .
Ti3 O13 1.858(5) .
Ti3 O14 1.877(6) .
Ti3 N5 2.199(8) .
Ti3 N6 2.229(7) .
C131 C132 1.3900 .
C131 C136 1.3900 .
C132 C133 1.3900 .
C132 H132 0.9500 .
C133 C134 1.3900 .
C133 H133 0.9500 .
C134 C135 1.3900 .
C134 C137 1.564(5) .
C135 C136 1.3900 .
C135 H135 0.9500 .
C136 H136 0.9500 .
O11 C138 1.349(7) .
C137 C138 1.3900 .
C137 C142 1.3900 .
C138 C139 1.3900 .
C139 C140 1.3900 .
C139 C143 1.581(5) .
C140 C141 1.3900 .
C140 H140 0.9500 .
C141 C142 1.3900 .
C141 H141 0.9500 .
C142 H142 0.9500 .
O12 C144 1.343(7) .
C143 C144 1.3900 .
C143 C148 1.3900 .
C144 C145 1.3900 .
C145 C146 1.3900 .
C145 C149 1.481(6) .
C146 C147 1.3900 .
C146 H146 0.9500 .
C147 C148 1.3900 .
C147 H147 0.9500 .
C148 H148 0.9500 .
N5 C197 1.475(10) .
N5 H5A 0.9100 .
N5 H5B 0.9100 .
C149 C150 1.3900 .
C149 C154 1.3900 .
C150 C151 1.3900 .
C150 H150 0.9500 .
C151 C152 1.3900 .
C151 H151 0.9500 .
C152 C153 1.3900 .
C152 H152 0.9500 .
C153 C154 1.3900 .
C153 H153 0.9500 .
C154 H154 0.9500 .
N6 C204 1.530(11) .
N6 H6A 0.9100 .
N6 H6B 0.9100 .
C155 C156 1.3900 .
C155 C160 1.3900 .
C155 C161 1.508(6) .
C156 C157 1.3900 .
C156 H156 0.9500 .
C157 C158 1.3900 .
C157 H157 0.9500 .
C158 C159 1.3900 .
C158 H158 0.9500 .
C159 C160 1.3900 .
C159 H159 0.9500 .
C160 H160 0.9500 .
O13 C162 1.365(6) .
C161 C162 1.3900 .
C161 C166 1.3900 .
C162 C163 1.3900 .
C163 C164 1.3900 .
C163 C167 1.534(6) .
C164 C165 1.3900 .
C164 H164 0.9500 .
C165 C166 1.3900 .
C165 H165 0.9500 .
C166 H166 0.9500 .
O14 C168 1.357(7) .
C167 C168 1.3900 .
C167 C172 1.3900 .
C168 C169 1.3900 .
C169 C170 1.3900 .
C169 C173 1.554(5) .
C170 C171 1.3900 .
C170 H170 0.9500 .
C171 C172 1.3900 .
C171 H171 0.9500 .
C172 H172 0.9500 .
N7 C211 1.492(11) .
N7 H7A 0.9100 .
N7 H7B 0.9100 .
C173 C174 1.3900 .
C173 C178 1.3900 .
C174 C175 1.3900 .
C174 H174 0.9500 .
C175 C176 1.3900 .
C175 H175 0.9500 .
C176 C177 1.3900 .
C176 C179 1.542(5) .
C177 C178 1.3900 .
C177 H177 0.9500 .
C178 H178 0.9500 .
O15 C180 1.381(7) .
C179 C180 1.3900 .
C179 C184 1.3900 .
C180 C181 1.3900 .
C181 C182 1.3900 .
C181 C185 1.535(6) .
C182 C183 1.3900 .
C182 H182 0.9500 .
C183 C184 1.3900 .
C183 H183 0.9500 .
C184 H184 0.9500 .
O16 C186 1.371(6) .
C185 C186 1.3900 .
C185 C190 1.3900 .
C186 C187 1.3900 .
C187 C188 1.3900 .
C187 C191 1.526(6) .
C188 C189 1.3900 .
C188 H188 0.9500 .
C189 C190 1.3900 .
C189 H189 0.9500 .
C190 H190 0.9500 .
N8 C218 1.493(10) .
N8 H8A 0.9100 .
N8 H8B 0.9100 .
C191 C192 1.3900 .
C191 C196 1.3900 .
C192 C193 1.3900 .
C192 H192 0.9500 .
C193 C194 1.3900 .
C193 H193 0.9500 .
C194 C195 1.3900 .
C194 H194 0.9500 .
C195 C196 1.3900 .
C195 H195 0.9500 .
C196 H196 0.9500 .
C197 C198 1.501(10) .
C197 C204 1.518(12) .
C197 H197 1.0000 .
C198 C199 1.3900 .
C198 C203 1.3900 .
C199 C200 1.3900 .
C199 H199 0.9500 .
C200 C201 1.3900 .
C200 H200 0.9500 .
C201 C202 1.3900 .
C201 H201 0.9500 .
C202 C203 1.3900 .
C202 H202 0.9500 .
C203 H203 0.9500 .
C204 C205 1.511(8) .
C204 H204 1.0000 .
C205 C206 1.3900 .
C205 C210 1.3900 .
C206 C207 1.3900 .
C206 H206 0.9500 .
C207 C208 1.3900 .
C207 H207 0.9500 .
C208 C209 1.3900 .
C208 H208 0.9500 .
C209 C210 1.3900 .
C209 H209 0.9500 .
C210 H210 0.9500 .
C211 C212 1.513(9) .
C211 C218 1.557(11) .
C211 H211 1.0000 .
C212 C213 1.3900 .
C212 C217 1.3900 .
C213 C214 1.3900 .
C213 H213 0.9500 .
C214 C215 1.3900 .
C214 H214 0.9500 .
C215 C216 1.3900 .
C215 H215 0.9500 .
C216 C217 1.3900 .
C216 H216 0.9500 .
C217 H217 0.9500 .
C218 C219 1.492(12) .
C218 H218 1.0000 .
C219 C220 1.360(15) .
C219 C224 1.373(13) .
C220 C221 1.387(17) .
C220 H220 0.9500 .
C221 C222 1.343(18) .
C221 H221 0.9500 .
C222 C223 1.292(17) .
C222 H222 0.9500 .
C223 C224 1.361(15) .
C223 H223 0.9500 .
C224 H224 0.9500 .
C225 C226 1.3900 .
C225 C230 1.3900 .
C225 C231 1.483(17) .
C226 C227 1.3900 .
C226 H226 0.9500 .
C227 C228 1.3900 .
C227 H227 0.9500 .
C228 C229 1.3900 .
C228 H228 0.9500 .
C229 C230 1.3900 .
C229 H229 0.9500 .
C230 H230 0.9500 .
C231 H23A 0.9802 .
C231 H23B 0.9802 .
C231 H23C 0.9802 .
C232 C233 1.3900 .
C232 C237 1.3900 .
C232 C238 1.486(15) .
C233 C234 1.3900 .
C233 H233 0.9500 .
C234 C235 1.3900 .
C234 H234 0.9500 .
C235 C236 1.3900 .
C235 H235 0.9500 .
C236 C237 1.3900 .
C236 H236 0.9500 .
C237 H237 0.9500 .
C238 H23D 0.9803 .
C238 H23E 0.9803 .
C238 H23F 0.9803 .
C239 C240 1.3900 .
C239 C244 1.3900 .
C239 C245 1.495(15) .
C240 C241 1.3900 .
C240 H240 0.9500 .
C241 C242 1.3900 .
C241 H241 0.9500 .
C242 C243 1.3900 .
C242 H242 0.9500 .
C243 C244 1.3900 .
C243 H243 0.9500 .
C244 H244 0.9500 .
C245 H24A 0.9800 .
C245 H24B 0.9800 .
C245 H24C 0.9800 .
C246 C247 1.3900 .
C246 C251 1.3900 .
C246 C252 1.462(13) .
C247 C248 1.3900 .
C247 H247 0.9500 .
C248 C249 1.3900 .
C248 H248 0.9500 .
C249 C250 1.3900 .
C249 H249 0.9500 .
C250 C251 1.3900 .
C250 H250 0.9500 .
C251 H251 0.9500 .
C252 H25A 0.9805 .
C252 H25B 0.9805 .
C252 H25C 0.9805 .
C253 C254 1.3900 .
C253 C258 1.3900 .
C253 C259 1.532(10) .
C254 C255 1.3900 .
C254 H254 0.9500 .
C255 C256 1.3900 .
C255 H255 0.9500 .
C256 C257 1.3900 .
C256 H256 0.9500 .
C257 C258 1.3900 .
C257 H257 0.9500 .
C258 H258 0.9500 .
C259 H25D 0.9800 .
C259 H25E 0.9800 .
C259 H25F 0.9800 .
C260 C261 1.3900 .
C260 C265 1.3900 .
C260 C266 1.452(16) .
C261 C262 1.3900 .
C261 H261 0.9500 .
C262 C263 1.3900 .
C262 H262 0.9500 .
C263 C264 1.3900 .
C263 H263 0.9500 .
C264 C265 1.3900 .
C264 H264 0.9500 .
C265 H265 0.9500 .
C266 H26A 0.9800 .
C266 H26B 0.9800 .
C266 H26C 0.9800 .
