#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004535.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_7004535
loop_
_publ_author_name
'Zi, Guofu'
'Wang, Qiuwen'
'Xiang, Li'
'Song, Haibin'
_publ_section_title
;
 Lanthanide and group 4 metal complexes with new chiral biaryl-based
 NNO-donor ligands
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5930
_journal_page_last               5944
_journal_paper_doi               10.1039/b808238c
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C50 H56 N6 O2 Ti'
_chemical_formula_sum            'C50 H56 N6 O2 Ti'
_chemical_formula_weight         820.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.122(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.454(2)
_cell_length_b                   19.6057(15)
_cell_length_c                   24.4069(18)
_cell_measurement_reflns_used    21233
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.3
_cell_volume                     9309.0(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            69902
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9601
_exptl_absorpt_correction_T_min  0.9473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2100
_refine_ls_number_reflns         31863
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+3.7239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                28839
_reflns_number_total             31863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808238c.txt
_cod_data_source_block           14
_cod_original_cell_volume        9309.1(14)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7004535
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.22167(7) 0.75576(6) 0.98516(6) 0.0298(3) Uani 1 1 d . . .
Ti2 Ti 0.28919(7) 0.05732(6) 0.72792(6) 0.0337(3) Uani 1 1 d . . .
Ti3 Ti 0.73170(7) 0.56445(7) 0.76414(6) 0.0343(3) Uani 1 1 d . . .
Ti4 Ti 0.78202(7) 0.24765(6) 0.52271(6) 0.0311(3) Uani 1 1 d . . .
N1 N 0.1531(3) 0.8341(3) 0.9532(3) 0.0338(15) Uani 1 1 d . . .
N2 N 0.2229(3) 0.7392(4) 0.8963(3) 0.0341(15) Uani 1 1 d . . .
N3 N 0.3147(3) 0.6878(3) 0.9856(3) 0.0312(15) Uani 1 1 d . . .
N4 N 0.3079(4) 0.8233(4) 0.9633(3) 0.0403(17) Uani 1 1 d . . .
N5 N 0.2260(3) 0.7892(4) 1.0599(3) 0.0406(17) Uani 1 1 d . . .
N6 N 0.1551(3) 0.6851(3) 0.9945(3) 0.0335(15) Uani 1 1 d . . .
N7 N 0.1990(4) 0.1242(3) 0.7338(3) 0.0367(16) Uani 1 1 d . . .
N8 N 0.2008(3) -0.0098(4) 0.7088(3) 0.0354(16) Uani 1 1 d . . .
N9 N 0.3548(3) -0.0255(3) 0.6956(3) 0.0292(14) Uani 1 1 d . . .
N10 N 0.2805(3) 0.0701(3) 0.6385(3) 0.0337(15) Uani 1 1 d . . .
N11 N 0.2894(4) 0.0273(3) 0.8033(3) 0.0388(17) Uani 1 1 d . . .
N12 N 0.3600(4) 0.1282(3) 0.7329(3) 0.0430(17) Uani 1 1 d . . .
N13 N 0.6618(3) 0.4856(4) 0.7986(3) 0.0363(16) Uani 1 1 d . . .
N14 N 0.7325(4) 0.5852(4) 0.8525(3) 0.0399(17) Uani 1 1 d . . .
N15 N 0.8219(4) 0.6324(4) 0.7614(3) 0.0401(17) Uani 1 1 d . . .
N16 N 0.8177(4) 0.4976(4) 0.7897(3) 0.0388(17) Uani 1 1 d . . .
N17 N 0.7348(3) 0.5274(3) 0.6900(3) 0.0320(15) Uani 1 1 d . . .
N18 N 0.6646(4) 0.6350(3) 0.7502(3) 0.0406(17) Uani 1 1 d . . .
N19 N 0.8487(3) 0.3256(3) 0.5574(3) 0.0309(15) Uani 1 1 d . . .
N20 N 0.7790(3) 0.2299(3) 0.6112(3) 0.0356(16) Uani 1 1 d . . .
N21 N 0.6914(3) 0.1793(3) 0.5166(3) 0.0300(14) Uani 1 1 d . . .
N22 N 0.6935(3) 0.3127(3) 0.5441(3) 0.0331(15) Uani 1 1 d . . .
N23 N 0.7801(4) 0.2824(4) 0.4491(3) 0.0415(17) Uani 1 1 d . . .
N24 N 0.8513(3) 0.1791(3) 0.5149(3) 0.0363(16) Uani 1 1 d . . .
O1 O 0.0116(3) 0.9116(4) 0.8648(3) 0.0522(17) Uani 1 1 d . . .
O2 O 0.4973(3) 0.6094(3) 1.0056(3) 0.0490(16) Uani 1 1 d . . .
O3 O 0.0236(3) 0.2060(3) 0.7699(3) 0.0537(17) Uani 1 1 d . . .
O4 O 0.4919(3) -0.1046(4) 0.6120(3) 0.0490(16) Uani 1 1 d . . .
O5 O 0.5135(3) 0.4106(3) 0.8820(2) 0.0440(15) Uani 1 1 d . . .
O6 O 1.0048(3) 0.7097(4) 0.7388(3) 0.0605(18) Uani 1 1 d . . .
O7 O 0.9932(3) 0.4070(4) 0.6415(3) 0.0533(17) Uani 1 1 d . . .
O8 O 0.5144(3) 0.0996(3) 0.4832(2) 0.0448(15) Uani 1 1 d . . .
C1 C 0.0004(4) 0.8372(4) 0.9422(3) 0.0348(18) Uani 1 1 d . . .
C2 C -0.0129(5) 0.8525(5) 0.8854(4) 0.045(2) Uani 1 1 d . . .
C3 C -0.0473(5) 0.8041(6) 0.8529(4) 0.055(3) Uani 1 1 d . . .
H3 H -0.0523 0.8117 0.8147 0.067 Uiso 1 1 calc R . .
C4 C -0.0738(4) 0.7456(6) 0.8761(5) 0.058(3) Uani 1 1 d . . .
H4 H -0.0991 0.7145 0.8540 0.070 Uiso 1 1 calc R . .
C5 C -0.0638(5) 0.7318(5) 0.9319(5) 0.055(3) Uani 1 1 d . . .
H5 H -0.0825 0.6911 0.9470 0.066 Uiso 1 1 calc R . .
C6 C -0.0271(4) 0.7761(4) 0.9662(4) 0.039(2) Uani 1 1 d . . .
C7 C -0.0161(4) 0.7641(5) 1.0269(4) 0.044(2) Uani 1 1 d . . .
H7A H 0.0321 0.7521 1.0336 0.067 Uiso 1 1 calc R . .
H7B H -0.0457 0.7268 1.0392 0.067 Uiso 1 1 calc R . .
H7C H -0.0275 0.8058 1.0472 0.067 Uiso 1 1 calc R . .
C8 C 0.0411(4) 0.8896(4) 0.9751(3) 0.0303(17) Uani 1 1 d . . .
C9 C 0.1120(4) 0.8866(4) 0.9815(3) 0.0318(18) Uani 1 1 d . . .
C10 C 0.1468(5) 0.9309(4) 1.0175(3) 0.038(2) Uani 1 1 d . . .
H10 H 0.1947 0.9256 1.0236 0.046 Uiso 1 1 calc R . .
C11 C 0.1115(4) 0.9818(4) 1.0437(4) 0.040(2) Uani 1 1 d . . .
H11 H 0.1354 1.0134 1.0663 0.048 Uiso 1 1 calc R . .
C12 C 0.0394(5) 0.9873(4) 1.0373(4) 0.041(2) Uani 1 1 d . . .
H12 H 0.0147 1.0220 1.0560 0.049 Uiso 1 1 calc R . .
C13 C 0.0044(4) 0.9406(4) 1.0028(4) 0.040(2) Uani 1 1 d . . .
C14 C -0.0762(4) 0.9467(5) 0.9972(4) 0.045(2) Uani 1 1 d . . .
H14A H -0.0884 0.9538 0.9586 0.067 Uiso 1 1 calc R . .
H14B H -0.0925 0.9854 1.0190 0.067 Uiso 1 1 calc R . .
H14C H -0.0978 0.9046 1.0104 0.067 Uiso 1 1 calc R . .
C15 C 0.0180(6) 0.9214(8) 0.8073(4) 0.075(4) Uani 1 1 d . . .
H15A H 0.0516 0.8890 0.7926 0.112 Uiso 1 1 calc R . .
H15B H 0.0334 0.9681 0.8000 0.112 Uiso 1 1 calc R . .
H15C H -0.0267 0.9138 0.7897 0.112 Uiso 1 1 calc R . .
C16 C 0.1531(4) 0.8427(4) 0.8982(3) 0.0325(17) Uani 1 1 d . . .
H16 H 0.1288 0.8790 0.8811 0.039 Uiso 1 1 calc R . .
C17 C 0.1919(3) 0.7938(4) 0.8670(3) 0.0333(18) Uani 1 1 d . . .
C18 C 0.2040(4) 0.7897(4) 0.8104(3) 0.0369(18) Uani 1 1 d . . .
H18 H 0.1891 0.8202 0.7826 0.044 Uiso 1 1 calc R . .
C19 C 0.2437(4) 0.7297(5) 0.8044(4) 0.048(2) Uani 1 1 d . . .
H19 H 0.2593 0.7108 0.7708 0.058 Uiso 1 1 calc R . .
C20 C 0.2559(4) 0.7027(4) 0.8574(4) 0.041(2) Uani 1 1 d . . .
H20 H 0.2838 0.6640 0.8647 0.049 Uiso 1 1 calc R . .
C21 C 0.4124(5) 0.6398(4) 1.0690(3) 0.0379(19) Uani 1 1 d . . .
C22 C 0.4818(5) 0.6459(4) 1.0514(3) 0.044(2) Uani 1 1 d . . .
C23 C 0.5284(5) 0.6891(5) 1.0792(4) 0.052(2) Uani 1 1 d . . .
H23 H 0.5748 0.6923 1.0672 0.062 Uiso 1 1 calc R . .
C24 C 0.5073(5) 0.7251(5) 1.1220(4) 0.051(2) Uani 1 1 d . . .
H24 H 0.5388 0.7548 1.1398 0.062 Uiso 1 1 calc R . .
C25 C 0.4392(6) 0.7204(5) 1.1419(4) 0.055(3) Uani 1 1 d . . .
H25 H 0.4249 0.7463 1.1728 0.066 Uiso 1 1 calc R . .
C26 C 0.3932(5) 0.6761(4) 1.1145(3) 0.045(2) Uani 1 1 d . . .
C27 C 0.3204(5) 0.6656(5) 1.1371(4) 0.048(2) Uani 1 1 d . . .
H27A H 0.2876 0.6921 1.1152 0.072 Uiso 1 1 calc R . .
H27B H 0.3187 0.6808 1.1753 0.072 Uiso 1 1 calc R . .
H27C H 0.3084 0.6171 1.1352 0.072 Uiso 1 1 calc R . .
C28 C 0.3658(4) 0.5914(4) 1.0367(3) 0.0344(19) Uani 1 1 d . . .
C29 C 0.3186(4) 0.6176(4) 0.9995(4) 0.037(2) Uani 1 1 d . . .
C30 C 0.2732(4) 0.5731(4) 0.9691(4) 0.0354(18) Uani 1 1 d . . .
H30 H 0.2423 0.5907 0.9424 0.042 Uiso 1 1 calc R . .
C31 C 0.2762(5) 0.5031(4) 0.9804(4) 0.045(2) Uani 1 1 d . . .
H31 H 0.2447 0.4734 0.9626 0.054 Uiso 1 1 calc R . .
C32 C 0.3242(4) 0.4756(4) 1.0171(4) 0.044(2) Uani 1 1 d . . .
H32 H 0.3261 0.4278 1.0230 0.053 Uiso 1 1 calc R . .
C33 C 0.3696(4) 0.5193(4) 1.0450(3) 0.0355(18) Uani 1 1 d . . .
C34 C 0.4248(5) 0.4912(5) 1.0858(4) 0.061(3) Uani 1 1 d . . .
H34A H 0.4708 0.4987 1.0706 0.091 Uiso 1 1 calc R . .
H34B H 0.4174 0.4423 1.0915 0.091 Uiso 1 1 calc R . .
H34C H 0.4209 0.5152 1.1209 0.091 Uiso 1 1 calc R . .
C35 C 0.5692(4) 0.6059(7) 0.9875(5) 0.068(3) Uani 1 1 d . . .
H35A H 0.5844 0.6513 0.9758 0.103 Uiso 1 1 calc R . .
H35B H 0.5730 0.5741 0.9567 0.103 Uiso 1 1 calc R . .
H35C H 0.5982 0.5901 1.0178 0.103 Uiso 1 1 calc R . .
C36 C 0.3700(4) 0.7208(4) 0.9701(3) 0.0347(19) Uani 1 1 d . . .
H36 H 0.4117 0.6960 0.9670 0.042 Uiso 1 1 calc R . .
C37 C 0.3709(4) 0.7891(5) 0.9582(4) 0.042(2) Uani 1 1 d . . .
C38 C 0.4219(4) 0.8374(4) 0.9442(3) 0.0339(19) Uani 1 1 d . . .
H38 H 0.4694 0.8282 0.9395 0.041 Uiso 1 1 calc R . .
C39 C 0.3900(5) 0.9008(4) 0.9385(3) 0.042(2) Uani 1 1 d . . .
H39 H 0.4109 0.9425 0.9280 0.050 Uiso 1 1 calc R . .
C40 C 0.3203(4) 0.8900(4) 0.9516(3) 0.0353(19) Uani 1 1 d . . .
H40 H 0.2864 0.9248 0.9522 0.042 Uiso 1 1 calc R . .
C41 C 0.1681(4) 0.7886(4) 1.0978(4) 0.043(2) Uani 1 1 d . . .
H41A H 0.1821 0.7668 1.1322 0.064 Uiso 1 1 calc R . .
H41B H 0.1299 0.7630 1.0815 0.064 Uiso 1 1 calc R . .
H41C H 0.1534 0.8355 1.1051 0.064 Uiso 1 1 calc R . .
C42 C 0.2839(5) 0.8262(5) 1.0848(4) 0.043(2) Uani 1 1 d . . .
H42A H 0.2727 0.8748 1.0870 0.065 Uiso 1 1 calc R . .
H42B H 0.3251 0.8200 1.0623 0.065 Uiso 1 1 calc R . .
H42C H 0.2924 0.8084 1.1217 0.065 Uiso 1 1 calc R . .
C43 C 0.1490(4) 0.6390(4) 1.0436(4) 0.040(2) Uani 1 1 d . . .
H43A H 0.1022 0.6417 1.0582 0.060 Uiso 1 1 calc R . .
H43B H 0.1818 0.6534 1.0718 0.060 Uiso 1 1 calc R . .
H43C H 0.1589 0.5919 1.0327 0.060 Uiso 1 1 calc R . .
C44 C 0.1080(5) 0.6602(4) 0.9514(4) 0.047(2) Uani 1 1 d . . .
H44A H 0.1258 0.6175 0.9361 0.071 Uiso 1 1 calc R . .
H44B H 0.1044 0.6944 0.9223 0.071 Uiso 1 1 calc R . .
H44C H 0.0624 0.6522 0.9673 0.071 Uiso 1 1 calc R . .
C45 C 0.1166(5) 0.1770(4) 0.8278(4) 0.047(2) Uani 1 1 d . . .
C46 C 0.0462(5) 0.1689(4) 0.8155(4) 0.046(2) Uani 1 1 d . . .
C47 C 0.0059(5) 0.1276(4) 0.8465(4) 0.056(3) Uani 1 1 d . . .
H47 H -0.0416 0.1236 0.8379 0.068 Uiso 1 1 calc R . .
C48 C 0.0325(6) 0.0913(5) 0.8904(4) 0.055(3) Uani 1 1 d . . .
H48 H 0.0044 0.0601 0.9100 0.066 Uiso 1 1 calc R . .
C49 C 0.1023(6) 0.1011(4) 0.9058(4) 0.057(3) Uani 1 1 d . . .
H49 H 0.1203 0.0791 0.9374 0.069 Uiso 1 1 calc R . .
C50 C 0.1455(5) 0.1445(4) 0.8732(3) 0.044(2) Uani 1 1 d . . .
C51 C 0.2212(5) 0.1558(5) 0.8889(4) 0.057(2) Uani 1 1 d . . .
H51A H 0.2506 0.1429 0.8580 0.086 Uiso 1 1 calc R . .
H51B H 0.2327 0.1277 0.9208 0.086 Uiso 1 1 calc R . .
H51C H 0.2285 0.2040 0.8977 0.086 Uiso 1 1 calc R . .
C52 C 0.1589(4) 0.2238(4) 0.7921(3) 0.040(2) Uani 1 1 d . . .
C53 C 0.1974(4) 0.1967(4) 0.7475(3) 0.0309(17) Uani 1 1 d . . .
C54 C 0.2400(4) 0.2404(4) 0.7178(4) 0.041(2) Uani 1 1 d . . .
H54 H 0.2684 0.2218 0.6899 0.049 Uiso 1 1 calc R . .
C55 C 0.2424(4) 0.3094(4) 0.7276(4) 0.043(2) Uani 1 1 d . . .
H55 H 0.2698 0.3388 0.7058 0.051 Uiso 1 1 calc R . .
C56 C 0.2031(5) 0.3346(4) 0.7708(4) 0.049(2) Uani 1 1 d . . .
H56 H 0.2043 0.3821 0.7786 0.059 Uiso 1 1 calc R . .
C57 C 0.1624(4) 0.2929(4) 0.8025(3) 0.043(2) Uani 1 1 d . . .
C58 C 0.1198(5) 0.3231(5) 0.8490(4) 0.056(3) Uani 1 1 d . . .
H58A H 0.0712 0.3122 0.8431 0.085 Uiso 1 1 calc R . .
H58B H 0.1258 0.3727 0.8497 0.085 Uiso 1 1 calc R . .
H58C H 0.1351 0.3037 0.8840 0.085 Uiso 1 1 calc R . .
C59 C -0.0492(5) 0.2020(6) 0.7548(5) 0.076(3) Uani 1 1 d . . .
H59A H -0.0629 0.1541 0.7517 0.114 Uiso 1 1 calc R . .
H59B H -0.0564 0.2249 0.7196 0.114 Uiso 1 1 calc R . .
H59C H -0.0769 0.2244 0.7830 0.114 Uiso 1 1 calc R . .
C60 C 0.1399(4) 0.0971(4) 0.7211(3) 0.0329(18) Uani 1 1 d . . .
H60 H 0.0992 0.1238 0.7202 0.040 Uiso 1 1 calc R . .
C61 C 0.1383(4) 0.0251(4) 0.7082(3) 0.0349(19) Uani 1 1 d . . .
C62 C 0.0854(4) -0.0162(5) 0.6903(4) 0.041(2) Uani 1 1 d . . .
H62 H 0.0390 -0.0030 0.6841 0.050 Uiso 1 1 calc R . .
C63 C 0.1129(5) -0.0802(5) 0.6831(4) 0.050(2) Uani 1 1 d . . .
H63 H 0.0896 -0.1209 0.6729 0.060 Uiso 1 1 calc R . .
C64 C 0.1834(4) -0.0719(4) 0.6943(3) 0.040(2) Uani 1 1 d . . .
H64 H 0.2156 -0.1082 0.6916 0.047 Uiso 1 1 calc R . .
C65 C 0.5074(4) -0.0297(4) 0.6841(3) 0.0363(19) Uani 1 1 d . . .
C66 C 0.5182(5) -0.0422(5) 0.6292(4) 0.049(2) Uani 1 1 d . . .
C67 C 0.5566(4) 0.0019(6) 0.5953(4) 0.059(3) Uani 1 1 d . . .
H67 H 0.5636 -0.0074 0.5575 0.071 Uiso 1 1 calc R . .
C68 C 0.5842(5) 0.0608(6) 0.6207(6) 0.073(4) Uani 1 1 d . . .
H68 H 0.6091 0.0926 0.5992 0.088 Uiso 1 1 calc R . .
C69 C 0.5757(5) 0.0735(5) 0.6764(4) 0.055(3) Uani 1 1 d . . .
H69 H 0.5962 0.1123 0.6932 0.066 Uiso 1 1 calc R . .
C70 C 0.5360(5) 0.0274(4) 0.7072(4) 0.047(2) Uani 1 1 d . . .
C71 C 0.5288(5) 0.0483(5) 0.7679(4) 0.055(2) Uani 1 1 d . . .
H71A H 0.4941 0.0843 0.7712 0.083 Uiso 1 1 calc R . .
H71B H 0.5731 0.0652 0.7814 0.083 Uiso 1 1 calc R . .
H71C H 0.5147 0.0086 0.7895 0.083 Uiso 1 1 calc R . .
C72 C 0.4664(4) -0.0769(4) 0.7192(3) 0.0347(18) Uani 1 1 d . . .
C73 C 0.3942(4) -0.0734(4) 0.7256(3) 0.0367(19) Uani 1 1 d . . .
C74 C 0.3591(4) -0.1207(4) 0.7605(3) 0.0386(19) Uani 1 1 d . . .
H74 H 0.3103 -0.1202 0.7629 0.046 Uiso 1 1 calc R . .
C75 C 0.3972(5) -0.1674(4) 0.7909(3) 0.041(2) Uani 1 1 d . . .
H75 H 0.3745 -0.1958 0.8167 0.050 Uiso 1 1 calc R . .
C76 C 0.4676(5) -0.1730(5) 0.7840(4) 0.046(2) Uani 1 1 d . . .
H76 H 0.4919 -0.2079 0.8029 0.055 Uiso 1 1 calc R . .
C77 C 0.5034(4) -0.1287(4) 0.7501(3) 0.0342(18) Uani 1 1 d . . .
C78 C 0.5814(5) -0.1354(6) 0.7430(5) 0.064(3) Uani 1 1 d . . .
H78A H 0.5994 -0.1680 0.7699 0.096 Uiso 1 1 calc R . .
H78B H 0.6031 -0.0908 0.7486 0.096 Uiso 1 1 calc R . .
H78C H 0.5915 -0.1518 0.7060 0.096 Uiso 1 1 calc R . .
C79 C 0.4857(7) -0.1141(6) 0.5536(4) 0.071(3) Uani 1 1 d . . .
H79A H 0.4574 -0.0776 0.5381 0.106 Uiso 1 1 calc R . .
H79B H 0.4641 -0.1583 0.5461 0.106 Uiso 1 1 calc R . .
H79C H 0.5315 -0.1129 0.5369 0.106 Uiso 1 1 calc R . .
C80 C 0.3528(4) -0.0289(4) 0.6414(4) 0.0378(19) Uani 1 1 d . . .
H80 H 0.3779 -0.0637 0.6231 0.045 Uiso 1 1 calc R . .
C81 C 0.3140(4) 0.0184(4) 0.6105(3) 0.0345(18) Uani 1 1 d . . .
C82 C 0.3035(4) 0.0283(5) 0.5529(4) 0.045(2) Uani 1 1 d . . .
H82 H 0.3217 0.0011 0.5242 0.054 Uiso 1 1 calc R . .
C83 C 0.2615(5) 0.0853(4) 0.5469(4) 0.049(2) Uani 1 1 d . . .
H83 H 0.2443 0.1037 0.5136 0.059 Uiso 1 1 calc R . .
C84 C 0.2498(4) 0.1098(4) 0.5999(3) 0.0359(18) Uani 1 1 d . . .
H84 H 0.2236 0.1494 0.6080 0.043 Uiso 1 1 calc R . .
C85 C 0.3534(5) 0.0237(5) 0.8379(4) 0.059(3) Uani 1 1 d . . .
H85A H 0.3458 0.0483 0.8723 0.088 Uiso 1 1 calc R . .
H85B H 0.3917 0.0447 0.8181 0.088 Uiso 1 1 calc R . .
H85C H 0.3643 -0.0240 0.8458 0.088 Uiso 1 1 calc R . .
C86 C 0.2362(5) -0.0088(5) 0.8328(4) 0.051(2) Uani 1 1 d . . .
H86A H 0.2456 -0.0579 0.8316 0.076 Uiso 1 1 calc R . .
H86B H 0.1916 0.0004 0.8158 0.076 Uiso 1 1 calc R . .
H86C H 0.2356 0.0066 0.8710 0.076 Uiso 1 1 calc R . .
C87 C 0.4037(4) 0.1501(5) 0.6867(4) 0.051(2) Uani 1 1 d . . .
H87A H 0.3861 0.1931 0.6718 0.077 Uiso 1 1 calc R . .
H87B H 0.4029 0.1150 0.6581 0.077 Uiso 1 1 calc R . .
H87C H 0.4510 0.1566 0.6996 0.077 Uiso 1 1 calc R . .
C88 C 0.3729(5) 0.1724(5) 0.7803(4) 0.053(2) Uani 1 1 d . . .
H88A H 0.4198 0.1648 0.7938 0.079 Uiso 1 1 calc R . .
H88B H 0.3399 0.1618 0.8093 0.079 Uiso 1 1 calc R . .
H88C H 0.3677 0.2203 0.7694 0.079 Uiso 1 1 calc R . .
C89 C 0.5095(4) 0.4833(4) 0.8069(4) 0.039(2) Uani 1 1 d . . .
C90 C 0.4911(4) 0.4719(4) 0.8618(4) 0.042(2) Uani 1 1 d . . .
C91 C 0.4507(4) 0.5210(5) 0.8897(4) 0.047(2) Uani 1 1 d . . .
H91 H 0.4377 0.5138 0.9268 0.056 Uiso 1 1 calc R . .
C92 C 0.4308(4) 0.5786(5) 0.8629(4) 0.052(2) Uani 1 1 d . . .
H92 H 0.4064 0.6124 0.8828 0.062 Uiso 1 1 calc R . .
C93 C 0.4444(4) 0.5903(4) 0.8079(4) 0.043(2) Uani 1 1 d . . .
H93 H 0.4271 0.6298 0.7900 0.052 Uiso 1 1 calc R . .
C94 C 0.4861(4) 0.5403(4) 0.7782(4) 0.048(2) Uani 1 1 d . . .
C95 C 0.5012(5) 0.5543(5) 0.7191(3) 0.049(2) Uani 1 1 d . . .
H95A H 0.5469 0.5748 0.7158 0.073 Uiso 1 1 calc R . .
H95B H 0.4667 0.5858 0.7044 0.073 Uiso 1 1 calc R . .
H95C H 0.4998 0.5115 0.6984 0.073 Uiso 1 1 calc R . .
C96 C 0.5497(4) 0.4319(4) 0.7746(4) 0.0381(19) Uani 1 1 d . . .
C97 C 0.6222(4) 0.4350(4) 0.7707(4) 0.039(2) Uani 1 1 d . . .
C98 C 0.6582(4) 0.3863(4) 0.7397(4) 0.0393(19) Uani 1 1 d . . .
H98 H 0.7069 0.3882 0.7380 0.047 Uiso 1 1 calc R . .
C99 C 0.6232(5) 0.3355(5) 0.7117(4) 0.045(2) Uani 1 1 d . . .
H99 H 0.6478 0.3046 0.6891 0.054 Uiso 1 1 calc R . .
C100 C 0.5527(4) 0.3298(5) 0.7168(4) 0.044(2) Uani 1 1 d . . .
H100 H 0.5290 0.2936 0.6990 0.053 Uiso 1 1 calc R . .
C101 C 0.5162(4) 0.3768(4) 0.7479(3) 0.0357(18) Uani 1 1 d . . .
C102 C 0.4378(5) 0.3714(5) 0.7522(4) 0.053(3) Uani 1 1 d . . .
H10A H 0.4247 0.3666 0.7908 0.080 Uiso 1 1 calc R . .
H10B H 0.4219 0.3315 0.7316 0.080 Uiso 1 1 calc R . .
H10C H 0.4167 0.4127 0.7370 0.080 Uiso 1 1 calc R . .
C103 C 0.5006(7) 0.3980(6) 0.9388(4) 0.077(4) Uani 1 1 d . . .
H10D H 0.5106 0.4392 0.9600 0.115 Uiso 1 1 calc R . .
H10E H 0.5300 0.3606 0.9516 0.115 Uiso 1 1 calc R . .
H10F H 0.4522 0.3854 0.9438 0.115 Uiso 1 1 calc R . .
C104 C 0.6607(4) 0.4869(4) 0.8520(3) 0.0319(18) Uani 1 1 d . . .
H104 H 0.6340 0.4542 0.8713 0.038 Uiso 1 1 calc R . .
C105 C 0.6986(4) 0.5366(5) 0.8820(3) 0.042(2) Uani 1 1 d . . .
C106 C 0.7088(5) 0.5483(4) 0.9385(3) 0.046(2) Uani 1 1 d . . .
H106 H 0.6904 0.5216 0.9675 0.056 Uiso 1 1 calc R . .
C107 C 0.7504(4) 0.6054(4) 0.9445(4) 0.045(2) Uani 1 1 d . . .
H107 H 0.7669 0.6248 0.9777 0.054 Uiso 1 1 calc R . .
C108 C 0.7624(4) 0.6279(4) 0.8912(3) 0.040(2) Uani 1 1 d . . .
H108 H 0.7880 0.6677 0.8823 0.048 Uiso 1 1 calc R . .
C109 C 0.9204(5) 0.6766(4) 0.6751(4) 0.050(2) Uani 1 1 d . . .
C110 C 0.9885(5) 0.6694(4) 0.6934(4) 0.048(2) Uani 1 1 d . . .
C111 C 1.0324(6) 0.6227(5) 0.6705(4) 0.056(3) Uani 1 1 d . . .
H111 H 1.0779 0.6172 0.6842 0.067 Uiso 1 1 calc R . .
C112 C 1.0075(6) 0.5816(4) 0.6247(5) 0.063(3) Uani 1 1 d . . .
H112 H 1.0368 0.5492 0.6077 0.075 Uiso 1 1 calc R . .
C113 C 0.9411(7) 0.5902(5) 0.6062(5) 0.067(3) Uani 1 1 d . . .
H113 H 0.9245 0.5629 0.5768 0.080 Uiso 1 1 calc R . .
C114 C 0.8981(5) 0.6388(4) 0.6302(4) 0.049(2) Uani 1 1 d . . .
C115 C 0.8237(6) 0.6476(6) 0.6078(4) 0.073(3) Uani 1 1 d . . .
H11A H 0.8161 0.6158 0.5774 0.110 Uiso 1 1 calc R . .
H11B H 0.8174 0.6945 0.5947 0.110 Uiso 1 1 calc R . .
H11C H 0.7907 0.6382 0.6371 0.110 Uiso 1 1 calc R . .
C116 C 0.8727(5) 0.7251(4) 0.7044(4) 0.049(2) Uani 1 1 d . . .
C117 C 0.8279(5) 0.7015(4) 0.7473(4) 0.044(2) Uani 1 1 d . . .
C118 C 0.7821(5) 0.7484(5) 0.7696(4) 0.050(2) Uani 1 1 d . . .
H118 H 0.7470 0.7328 0.7935 0.060 Uiso 1 1 calc R . .
C119 C 0.7867(5) 0.8171(5) 0.7577(4) 0.056(3) Uani 1 1 d . . .
H119 H 0.7579 0.8484 0.7765 0.067 Uiso 1 1 calc R . .
C120 C 0.8324(6) 0.8411(5) 0.7188(4) 0.063(3) Uani 1 1 d . . .
H120 H 0.8349 0.8885 0.7107 0.076 Uiso 1 1 calc R . .
C121 C 0.8737(6) 0.7958(5) 0.6924(4) 0.063(3) Uani 1 1 d . . .
C122 C 0.9251(7) 0.8216(5) 0.6516(5) 0.097(5) Uani 1 1 d . . .
H12A H 0.9282 0.8714 0.6543 0.145 Uiso 1 1 calc R . .
H12B H 0.9105 0.8089 0.6146 0.145 Uiso 1 1 calc R . .
H12C H 0.9702 0.8015 0.6594 0.145 Uiso 1 1 calc R . .
C123 C 1.0730(6) 0.7040(7) 0.7602(6) 0.090(4) Uani 1 1 d . . .
H12D H 1.0813 0.6569 0.7720 0.135 Uiso 1 1 calc R . .
H12E H 1.0783 0.7348 0.7915 0.135 Uiso 1 1 calc R . .
H12F H 1.1061 0.7163 0.7317 0.135 Uiso 1 1 calc R . .
C124 C 0.8792(4) 0.6030(4) 0.7788(3) 0.0335(18) Uani 1 1 d . . .
H124 H 0.9204 0.6288 0.7815 0.040 Uiso 1 1 calc R . .
C125 C 0.8792(4) 0.5316(4) 0.7937(3) 0.0344(19) Uani 1 1 d . . .
C126 C 0.9319(4) 0.4900(5) 0.8141(3) 0.0385(19) Uani 1 1 d . . .
H126 H 0.9780 0.5029 0.8217 0.046 Uiso 1 1 calc R . .
C127 C 0.9031(5) 0.4269(4) 0.8206(4) 0.042(2) Uani 1 1 d . . .
H127 H 0.9255 0.3864 0.8324 0.050 Uiso 1 1 calc R . .
C128 C 0.8315(4) 0.4346(5) 0.8060(3) 0.041(2) Uani 1 1 d . . .
H128 H 0.7984 0.3990 0.8078 0.049 Uiso 1 1 calc R . .
C129 C 0.7915(5) 0.4870(4) 0.6662(4) 0.043(2) Uani 1 1 d . . .
H12G H 0.7808 0.4383 0.6691 0.065 Uiso 1 1 calc R . .
H12H H 0.8342 0.4967 0.6861 0.065 Uiso 1 1 calc R . .
H12I H 0.7972 0.4993 0.6275 0.065 Uiso 1 1 calc R . .
C130 C 0.6760(5) 0.5249(5) 0.6516(4) 0.054(3) Uani 1 1 d . . .
H13A H 0.6895 0.5450 0.6164 0.081 Uiso 1 1 calc R . .
H13B H 0.6374 0.5506 0.6669 0.081 Uiso 1 1 calc R . .
H13C H 0.6622 0.4773 0.6458 0.081 Uiso 1 1 calc R . .
C131 C 0.6588(5) 0.6761(5) 0.7008(4) 0.058(3) Uani 1 1 d . . .
H13D H 0.6124 0.6712 0.6854 0.086 Uiso 1 1 calc R . .
H13E H 0.6927 0.6607 0.6739 0.086 Uiso 1 1 calc R . .
H13F H 0.6672 0.7241 0.7097 0.086 Uiso 1 1 calc R . .
C132 C 0.6155(5) 0.6617(4) 0.7914(4) 0.047(2) Uani 1 1 d . . .
H13G H 0.6305 0.7070 0.8035 0.071 Uiso 1 1 calc R . .
H13H H 0.6140 0.6307 0.8229 0.071 Uiso 1 1 calc R . .
H13I H 0.5696 0.6650 0.7749 0.071 Uiso 1 1 calc R . .
C133 C 1.0031(4) 0.3313(4) 0.5660(4) 0.039(2) Uani 1 1 d . . .
C134 C 1.0187(5) 0.3478(5) 0.6217(4) 0.048(2) Uani 1 1 d . . .
C135 C 1.0579(5) 0.3017(6) 0.6531(4) 0.057(3) Uani 1 1 d . . .
H135 H 1.0678 0.3115 0.6904 0.068 Uiso 1 1 calc R . .
C136 C 1.0819(5) 0.2425(6) 0.6300(5) 0.067(3) Uani 1 1 d . . .
H136 H 1.1066 0.2110 0.6521 0.081 Uiso 1 1 calc R . .
C137 C 1.0709(5) 0.2277(5) 0.5751(5) 0.057(3) Uani 1 1 d . . .
H137 H 1.0908 0.1877 0.5599 0.068 Uiso 1 1 calc R . .
C138 C 1.0306(4) 0.2710(4) 0.5411(4) 0.0376(19) Uani 1 1 d . . .
C139 C 1.0186(5) 0.2568(6) 0.4816(4) 0.059(3) Uani 1 1 d . . .
H13J H 0.9700 0.2461 0.4756 0.088 Uiso 1 1 calc R . .
H13K H 1.0469 0.2179 0.4702 0.088 Uiso 1 1 calc R . .
H13L H 1.0311 0.2970 0.4600 0.088 Uiso 1 1 calc R . .
C140 C 0.9613(5) 0.3830(4) 0.5332(4) 0.038(2) Uani 1 1 d . . .
C141 C 0.8880(4) 0.3803(4) 0.5276(3) 0.0327(18) Uani 1 1 d . . .
C142 C 0.8538(5) 0.4233(4) 0.4937(4) 0.039(2) Uani 1 1 d . . .
H142 H 0.8056 0.4182 0.4887 0.047 Uiso 1 1 calc R . .
C143 C 0.8889(5) 0.4751(4) 0.4661(4) 0.044(2) Uani 1 1 d . . .
H143 H 0.8642 0.5076 0.4450 0.053 Uiso 1 1 calc R . .
C144 C 0.9590(5) 0.4787(4) 0.4698(4) 0.042(2) Uani 1 1 d . . .
H144 H 0.9829 0.5121 0.4491 0.050 Uiso 1 1 calc R . .
C145 C 0.9964(4) 0.4336(4) 0.5038(4) 0.039(2) Uani 1 1 d . . .
C146 C 1.0754(5) 0.4404(5) 0.5071(4) 0.051(2) Uani 1 1 d . . .
H14D H 1.0899 0.4412 0.5456 0.076 Uiso 1 1 calc R . .
H14E H 1.0898 0.4827 0.4891 0.076 Uiso 1 1 calc R . .
H14F H 1.0968 0.4014 0.4886 0.076 Uiso 1 1 calc R . .
C147 C 0.9935(6) 0.4191(7) 0.6995(4) 0.070(4) Uani 1 1 d . . .
H14G H 0.9712 0.3809 0.7183 0.105 Uiso 1 1 calc R . .
H14H H 0.9685 0.4613 0.7074 0.105 Uiso 1 1 calc R . .
H14I H 1.0410 0.4234 0.7124 0.105 Uiso 1 1 calc R . .
C148 C 0.8503(4) 0.3295(4) 0.6116(3) 0.0348(18) Uani 1 1 d . . .
H148 H 0.8752 0.3647 0.6296 0.042 Uiso 1 1 calc R . .
C149 C 0.8139(4) 0.2800(4) 0.6420(3) 0.0302(17) Uani 1 1 d . . .
C150 C 0.8060(4) 0.2716(4) 0.6994(3) 0.0373(19) Uani 1 1 d . . .
H150 H 0.8233 0.2995 0.7281 0.045 Uiso 1 1 calc R . .
C151 C 0.7658(4) 0.2109(4) 0.7035(4) 0.044(2) Uani 1 1 d . . .
H151 H 0.7530 0.1885 0.7364 0.053 Uiso 1 1 calc R . .
C152 C 0.7484(4) 0.1903(4) 0.6500(4) 0.044(2) Uani 1 1 d . . .
H152 H 0.7189 0.1531 0.6419 0.052 Uiso 1 1 calc R . .
C153 C 0.6042(4) 0.1311(4) 0.4249(3) 0.0350(18) Uani 1 1 d . . .
C154 C 0.5334(4) 0.1379(4) 0.4397(4) 0.041(2) Uani 1 1 d . . .
C155 C 0.4899(4) 0.1834(4) 0.4086(4) 0.042(2) Uani 1 1 d . . .
H155 H 0.4426 0.1880 0.4175 0.051 Uiso 1 1 calc R . .
C156 C 0.5165(6) 0.2187(5) 0.3673(4) 0.056(3) Uani 1 1 d . . .
H156 H 0.4878 0.2497 0.3480 0.067 Uiso 1 1 calc R . .
C157 C 0.5847(5) 0.2120(4) 0.3513(4) 0.048(2) Uani 1 1 d . . .
H157 H 0.6013 0.2379 0.3212 0.058 Uiso 1 1 calc R . .
C158 C 0.6288(4) 0.1679(4) 0.3788(4) 0.0404(19) Uani 1 1 d . . .
C159 C 0.7021(5) 0.1574(4) 0.3619(3) 0.052(3) Uani 1 1 d . . .
H15D H 0.7315 0.1905 0.3808 0.078 Uiso 1 1 calc R . .
H15E H 0.7061 0.1638 0.3222 0.078 Uiso 1 1 calc R . .
H15F H 0.7166 0.1111 0.3716 0.078 Uiso 1 1 calc R . .
C160 C 0.6478(4) 0.0833(4) 0.4582(3) 0.0339(18) Uani 1 1 d . . .
C161 C 0.6919(4) 0.1071(4) 0.5000(4) 0.0367(19) Uani 1 1 d . . .
C162 C 0.7351(4) 0.0625(4) 0.5315(3) 0.0373(18) Uani 1 1 d . . .
H162 H 0.7630 0.0792 0.5605 0.045 Uiso 1 1 calc R . .
C163 C 0.7344(4) -0.0065(4) 0.5175(4) 0.039(2) Uani 1 1 d . . .
H163 H 0.7638 -0.0370 0.5366 0.047 Uiso 1 1 calc R . .
C164 C 0.6923(5) -0.0314(4) 0.4772(4) 0.049(2) Uani 1 1 d . . .
H164 H 0.6925 -0.0789 0.4694 0.058 Uiso 1 1 calc R . .
C165 C 0.6486(4) 0.0123(4) 0.4467(4) 0.043(2) Uani 1 1 d . . .
C166 C 0.6014(5) -0.0169(5) 0.4017(4) 0.053(2) Uani 1 1 d . . .
H16A H 0.5535 -0.0051 0.4098 0.080 Uiso 1 1 calc R . .
H16B H 0.6062 -0.0667 0.4005 0.080 Uiso 1 1 calc R . .
H16C H 0.6143 0.0024 0.3661 0.080 Uiso 1 1 calc R . .
C167 C 0.4426(5) 0.1005(6) 0.4983(5) 0.068(3) Uani 1 1 d . . .
H16D H 0.4282 0.1476 0.5053 0.103 Uiso 1 1 calc R . .
H16E H 0.4359 0.0731 0.5314 0.103 Uiso 1 1 calc R . .
H16F H 0.4150 0.0814 0.4683 0.103 Uiso 1 1 calc R . .
C168 C 0.6335(4) 0.2088(4) 0.5311(3) 0.0321(17) Uani 1 1 d . . .
H168 H 0.5922 0.1828 0.5311 0.039 Uiso 1 1 calc R . .
C169 C 0.6312(4) 0.2765(4) 0.5463(4) 0.039(2) Uani 1 1 d . . .
C170 C 0.5776(5) 0.3202(4) 0.5627(4) 0.044(2) Uani 1 1 d . . .
H170 H 0.5305 0.3085 0.5670 0.052 Uiso 1 1 calc R . .
C171 C 0.6075(5) 0.3847(5) 0.5715(4) 0.042(2) Uani 1 1 d . . .
H171 H 0.5841 0.4247 0.5831 0.051 Uiso 1 1 calc R . .
C172 C 0.6779(5) 0.3795(4) 0.5601(3) 0.042(2) Uani 1 1 d . . .
H172 H 0.7101 0.4157 0.5629 0.050 Uiso 1 1 calc R . .
C173 C 0.8396(4) 0.2866(4) 0.4117(3) 0.0397(19) Uani 1 1 d . . .
H17A H 0.8275 0.2661 0.3764 0.059 Uiso 1 1 calc R . .
H17B H 0.8787 0.2620 0.4277 0.059 Uiso 1 1 calc R . .
H17C H 0.8522 0.3346 0.4063 0.059 Uiso 1 1 calc R . .
C174 C 0.7223(4) 0.3200(4) 0.4229(3) 0.040(2) Uani 1 1 d . . .
H17D H 0.7310 0.3692 0.4251 0.060 Uiso 1 1 calc R . .
H17E H 0.6794 0.3092 0.4419 0.060 Uiso 1 1 calc R . .
H17F H 0.7186 0.3064 0.3844 0.060 Uiso 1 1 calc R . .
C175 C 0.8601(5) 0.1380(4) 0.4641(4) 0.051(2) Uani 1 1 d . . .
H17G H 0.9067 0.1445 0.4498 0.076 Uiso 1 1 calc R . .
H17H H 0.8266 0.1527 0.4365 0.076 Uiso 1 1 calc R . .
H17I H 0.8530 0.0896 0.4725 0.076 Uiso 1 1 calc R . .
C176 C 0.8953(4) 0.1523(5) 0.5585(4) 0.044(2) Uani 1 1 d . . .
H17J H 0.8773 0.1082 0.5709 0.066 Uiso 1 1 calc R . .
H17K H 0.8960 0.1844 0.5893 0.066 Uiso 1 1 calc R . .
H17L H 0.9421 0.1462 0.5446 0.066 Uiso 1 1 calc R . .
C177 C 0.7859(2) -0.01423(18) 0.85006(16) 0.100(5) Uani 1 1 d G . .
H177 H 0.7813 -0.0285 0.8871 0.120 Uiso 1 1 calc R . .
C178 C 0.7282(2) -0.00987(17) 0.81653(15) 0.116(6) Uani 1 1 d G . .
H178 H 0.6842 -0.0211 0.8306 0.139 Uiso 1 1 calc R . .
C179 C 0.7350(2) 0.01097(17) 0.76238(15) 0.124(7) Uani 1 1 d G . .
H179 H 0.6956 0.0140 0.7395 0.149 Uiso 1 1 calc R . .
C180 C 0.7995(2) 0.02746(17) 0.74175(15) 0.100(4) Uani 1 1 d G . .
H180 H 0.8041 0.0417 0.7047 0.120 Uiso 1 1 calc R . .
C181 C 0.8571(2) 0.02310(18) 0.77528(16) 0.064(3) Uani 1 1 d G . .
H181 H 0.9012 0.0344 0.7612 0.076 Uiso 1 1 calc R . .
C182 C 0.8504(2) 0.00226(18) 0.82944(16) 0.084(4) Uani 1 1 d G . .
H182 H 0.8898 -0.0007 0.8524 0.101 Uiso 1 1 calc R . .
C183 C 0.14397(18) 0.5166(2) 0.76172(15) 0.096(4) Uani 1 1 d G . .
H183 H 0.0955 0.5193 0.7657 0.115 Uiso 1 1 calc R . .
C184 C 0.18649(19) 0.5261(2) 0.80692(15) 0.101(4) Uani 1 1 d GU . .
H184 H 0.1671 0.5354 0.8418 0.121 Uiso 1 1 calc R . .
C185 C 0.25742(19) 0.52205(19) 0.80106(14) 0.116(5) Uani 1 1 d GU . .
H185 H 0.2865 0.5286 0.8319 0.139 Uiso 1 1 calc R . .
C186 C 0.28584(17) 0.50848(18) 0.75000(14) 0.097(4) Uani 1 1 d GU . .
H186 H 0.3343 0.5057 0.7460 0.117 Uiso 1 1 calc R . .
C187 C 0.24332(17) 0.49895(18) 0.70481(14) 0.092(4) Uani 1 1 d GU . .
H187 H 0.2627 0.4897 0.6699 0.111 Uiso 1 1 calc R . .
C188 C 0.17238(17) 0.50300(19) 0.71067(15) 0.097(4) Uani 1 1 d GU . .
H188 H 0.1433 0.4965 0.6798 0.117 Uiso 1 1 calc R . .
C189 C 0.77453(19) 0.79899(17) 0.51085(17) 0.085(4) Uani 1 1 d GU . .
H189 H 0.8228 0.8041 0.5150 0.102 Uiso 1 1 calc R . .
C190 C 0.74698(18) 0.78251(17) 0.45995(17) 0.154(7) Uani 1 1 d GU . .
H190 H 0.7764 0.7764 0.4294 0.185 Uiso 1 1 calc R . .
C191 C 0.67632(18) 0.77504(16) 0.45383(16) 0.117(5) Uani 1 1 d GU . .
H191 H 0.6575 0.7638 0.4190 0.140 Uiso 1 1 calc R . .
C192 C 0.63323(18) 0.78405(15) 0.49860(16) 0.086(3) Uani 1 1 d GU . .
H192 H 0.5849 0.7789 0.4944 0.103 Uiso 1 1 calc R . .
C193 C 0.66079(19) 0.80052(16) 0.54950(16) 0.108(4) Uani 1 1 d GU . .
H193 H 0.6313 0.8067 0.5801 0.129 Uiso 1 1 calc R . .
C194 C 0.73144(19) 0.80799(16) 0.55563(17) 0.168(7) Uani 1 1 d GU . .
H194 H 0.7503 0.8193 0.5904 0.202 Uiso 1 1 calc R . .
C195 C 0.3664(3) 0.2926(2) 0.01995(13) 0.057(2) Uani 1 1 d GU . .
H195 H 0.4113 0.2857 0.0057 0.068 Uiso 1 1 calc R . .
C196 C 0.3101(3) 0.2936(2) -0.01517(13) 0.097(4) Uani 1 1 d GU . .
H196 H 0.3165 0.2874 -0.0534 0.116 Uiso 1 1 calc R . .
C197 C 0.2445(3) 0.3037(2) 0.00569(14) 0.103(4) Uani 1 1 d GU . .
H197 H 0.2060 0.3044 -0.0183 0.123 Uiso 1 1 calc R . .
C198 C 0.2351(2) 0.3128(2) 0.06166(14) 0.102(4) Uani 1 1 d GU . .
H198 H 0.1903 0.3197 0.0759 0.122 Uiso 1 1 calc R . .
C199 C 0.2915(2) 0.31175(19) 0.09678(14) 0.110(4) Uani 1 1 d GU . .
H199 H 0.2851 0.3180 0.1350 0.133 Uiso 1 1 calc R . .
C200 C 0.3571(2) 0.3017(2) 0.07593(13) 0.095(4) Uani 1 1 d GU . .
H200 H 0.3956 0.3010 0.0999 0.114 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
N6 Ti1 N5 99.3(3) . . ?
N6 Ti1 N1 98.0(3) . . ?
N5 Ti1 N1 97.1(3) . . ?
N6 Ti1 N2 91.1(3) . . ?
N5 Ti1 N2 168.3(3) . . ?
N1 Ti1 N2 76.0(2) . . ?
N6 Ti1 N4 168.9(3) . . ?
N5 Ti1 N4 89.6(3) . . ?
N1 Ti1 N4 87.4(3) . . ?
N2 Ti1 N4 80.8(3) . . ?
N6 Ti1 N3 96.6(3) . . ?
N5 Ti1 N3 99.4(3) . . ?
N1 Ti1 N3 155.9(3) . . ?
N2 Ti1 N3 84.6(2) . . ?
N4 Ti1 N3 75.2(2) . . ?
N11 Ti2 N12 99.0(3) . . ?
N11 Ti2 N7 96.9(3) . . ?
N12 Ti2 N7 97.7(3) . . ?
N11 Ti2 N10 168.0(3) . . ?
N12 Ti2 N10 91.9(3) . . ?
N7 Ti2 N10 86.4(3) . . ?
N11 Ti2 N9 96.6(3) . . ?
N12 Ti2 N9 97.8(3) . . ?
N7 Ti2 N9 157.5(3) . . ?
N10 Ti2 N9 76.9(3) . . ?
N11 Ti2 N8 91.1(3) . . ?
N12 Ti2 N8 168.5(3) . . ?
N7 Ti2 N8 75.4(2) . . ?
N10 Ti2 N8 78.6(3) . . ?
N9 Ti2 N8 86.4(2) . . ?
N18 Ti3 N17 97.3(3) . . ?
N18 Ti3 N14 92.5(3) . . ?
N17 Ti3 N14 168.5(3) . . ?
N18 Ti3 N15 95.7(3) . . ?
N17 Ti3 N15 99.9(3) . . ?
N14 Ti3 N15 85.0(3) . . ?
N18 Ti3 N13 98.7(3) . . ?
N17 Ti3 N13 96.4(3) . . ?
N14 Ti3 N13 76.1(3) . . ?
N15 Ti3 N13 156.7(3) . . ?
N18 Ti3 N16 169.6(3) . . ?
N17 Ti3 N16 90.9(3) . . ?
N14 Ti3 N16 80.1(3) . . ?
N15 Ti3 N16 76.4(3) . . ?
N13 Ti3 N16 86.8(2) . . ?
N24 Ti4 N23 99.7(3) . . ?
N24 Ti4 N19 96.5(3) . . ?
N23 Ti4 N19 97.2(3) . . ?
N24 Ti4 N20 90.4(3) . . ?
N23 Ti4 N20 168.1(3) . . ?
N19 Ti4 N20 75.2(2) . . ?
N24 Ti4 N22 168.6(3) . . ?
N23 Ti4 N22 90.1(3) . . ?
N19 Ti4 N22 88.1(2) . . ?
N20 Ti4 N22 80.6(2) . . ?
N24 Ti4 N21 97.4(3) . . ?
N23 Ti4 N21 97.9(3) . . ?
N19 Ti4 N21 157.4(2) . . ?
N20 Ti4 N21 87.0(3) . . ?
N22 Ti4 N21 75.2(2) . . ?
C16 N1 C9 112.2(7) . . ?
C16 N1 Ti1 116.2(5) . . ?
C9 N1 Ti1 131.0(5) . . ?
C20 N2 C17 104.2(7) . . ?
C20 N2 Ti1 141.2(6) . . ?
C17 N2 Ti1 112.4(5) . . ?
C36 N3 C29 120.2(7) . . ?
C36 N3 Ti1 111.5(5) . . ?
C29 N3 Ti1 128.3(5) . . ?
C40 N4 C37 106.5(7) . . ?
C40 N4 Ti1 139.9(6) . . ?
C37 N4 Ti1 113.6(5) . . ?
C42 N5 C41 109.5(7) . . ?
C42 N5 Ti1 126.0(6) . . ?
C41 N5 Ti1 124.2(5) . . ?
C44 N6 C43 108.6(6) . . ?
C44 N6 Ti1 125.1(6) . . ?
C43 N6 Ti1 125.8(5) . . ?
C60 N7 C53 115.6(7) . . ?
C60 N7 Ti2 116.4(5) . . ?
C53 N7 Ti2 127.8(5) . . ?
C64 N8 C61 103.1(7) . . ?
C64 N8 Ti2 143.9(6) . . ?
C61 N8 Ti2 112.8(5) . . ?
C80 N9 C73 119.8(7) . . ?
C80 N9 Ti2 112.2(5) . . ?
C73 N9 Ti2 127.9(5) . . ?
C84 N10 C81 106.5(6) . . ?
C84 N10 Ti2 141.6(5) . . ?
C81 N10 Ti2 111.7(5) . . ?
C86 N11 C85 106.9(7) . . ?
C86 N11 Ti2 128.5(6) . . ?
C85 N11 Ti2 123.3(6) . . ?
C88 N12 C87 109.5(7) . . ?
C88 N12 Ti2 125.9(6) . . ?
C87 N12 Ti2 124.3(6) . . ?
C104 N13 C97 118.8(7) . . ?
C104 N13 Ti3 112.0(5) . . ?
C97 N13 Ti3 129.2(5) . . ?
C105 N14 C108 105.4(7) . . ?
C105 N14 Ti3 112.7(5) . . ?
C108 N14 Ti3 141.4(6) . . ?
C124 N15 C117 115.4(7) . . ?
C124 N15 Ti3 113.4(5) . . ?
C117 N15 Ti3 131.2(6) . . ?
C128 N16 C125 104.9(7) . . ?
C128 N16 Ti3 142.1(6) . . ?
C125 N16 Ti3 112.9(5) . . ?
C130 N17 C129 108.0(7) . . ?
C130 N17 Ti3 125.1(5) . . ?
C129 N17 Ti3 126.1(6) . . ?
C131 N18 C132 108.5(7) . . ?
C131 N18 Ti3 126.4(6) . . ?
C132 N18 Ti3 124.8(6) . . ?
C148 N19 C141 115.6(7) . . ?
C148 N19 Ti4 116.2(5) . . ?
C141 N19 Ti4 127.9(5) . . ?
C152 N20 C149 103.8(7) . . ?
C152 N20 Ti4 142.2(6) . . ?
C149 N20 Ti4 113.6(5) . . ?
C168 N21 C161 120.2(7) . . ?
C168 N21 Ti4 113.4(5) . . ?
C161 N21 Ti4 126.4(5) . . ?
C169 N22 C172 105.9(7) . . ?
C169 N22 Ti4 113.0(5) . . ?
C172 N22 Ti4 141.0(6) . . ?
C174 N23 C173 107.3(6) . . ?
C174 N23 Ti4 126.3(6) . . ?
C173 N23 Ti4 125.7(5) . . ?
C176 N24 C175 110.0(7) . . ?
C176 N24 Ti4 126.3(5) . . ?
C175 N24 Ti4 123.1(6) . . ?
C2 O1 C15 121.0(9) . . ?
C22 O2 C35 118.9(7) . . ?
C46 O3 C59 118.3(7) . . ?
C66 O4 C79 116.2(8) . . ?
C90 O5 C103 116.4(8) . . ?
C110 O6 C123 117.1(8) . . ?
C134 O7 C147 119.6(9) . . ?
C154 O8 C167 117.4(8) . . ?
C6 C1 C2 120.0(8) . . ?
C6 C1 C8 122.8(7) . . ?
C2 C1 C8 117.2(7) . . ?
O1 C2 C3 122.5(9) . . ?
O1 C2 C1 118.3(8) . . ?
C3 C2 C1 119.0(9) . . ?
C4 C3 C2 120.6(10) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.4(9) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 122.0(10) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 117.7(8) . . ?
C5 C6 C7 124.0(8) . . ?
C1 C6 C7 118.3(8) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.8(7) . . ?
C9 C8 C1 123.0(7) . . ?
C13 C8 C1 118.0(7) . . ?
C8 C9 C10 121.3(7) . . ?
C8 C9 N1 121.1(7) . . ?
C10 C9 N1 117.5(7) . . ?
C11 C10 C9 120.0(8) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.1(8) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.5(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 120.1(8) . . ?
C8 C13 C14 121.2(8) . . ?
C12 C13 C14 118.7(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 116.3(7) . . ?
N1 C16 H16 121.9 . . ?
C17 C16 H16 121.8 . . ?
C18 C17 N2 112.4(7) . . ?
C18 C17 C16 130.4(8) . . ?
N2 C17 C16 117.2(7) . . ?
C17 C18 C19 104.1(7) . . ?
C17 C18 H18 128.0 . . ?
C19 C18 H18 128.0 . . ?
C18 C19 C20 107.8(8) . . ?
C18 C19 H19 126.1 . . ?
C20 C19 H19 126.1 . . ?
N2 C20 C19 111.4(8) . . ?
N2 C20 H20 124.3 . . ?
C19 C20 H20 124.3 . . ?
C26 C21 C22 117.5(8) . . ?
C26 C21 C28 125.2(8) . . ?
C22 C21 C28 117.3(7) . . ?
O2 C22 C23 124.4(9) . . ?
O2 C22 C21 114.6(7) . . ?
C23 C22 C21 121.0(8) . . ?
C24 C23 C22 119.7(9) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.9(9) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 118.0(9) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C21 C26 C25 121.8(9) . . ?
C21 C26 C27 118.3(8) . . ?
C25 C26 C27 119.8(8) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 119.5(8) . . ?
C29 C28 C21 119.9(7) . . ?
C33 C28 C21 120.6(8) . . ?
C28 C29 N3 123.4(7) . . ?
C28 C29 C30 121.1(7) . . ?
N3 C29 C30 115.4(8) . . ?
C31 C30 C29 117.6(8) . . ?
C31 C30 H30 121.2 . . ?
C29 C30 H30 121.2 . . ?
C32 C31 C30 122.0(9) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 119.5(8) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C28 120.1(8) . . ?
C32 C33 C34 121.6(7) . . ?
C28 C33 C34 118.3(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O2 C35 H35C 109.4 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 C37 123.7(8) . . ?
N3 C36 H36 118.2 . . ?
C37 C36 H36 118.1 . . ?
C36 C37 N4 115.9(8) . . ?
C36 C37 C38 135.6(8) . . ?
N4 C37 C38 108.4(8) . . ?
C39 C38 C37 108.0(7) . . ?
C39 C38 H38 126.0 . . ?
C37 C38 H38 126.0 . . ?
C38 C39 C40 105.7(7) . . ?
C38 C39 H39 127.2 . . ?
C40 C39 H39 127.1 . . ?
N4 C40 C39 111.3(7) . . ?
N4 C40 H40 124.3 . . ?
C39 C40 H40 124.3 . . ?
N5 C41 H41A 109.5 . . ?
N5 C41 H41B 109.4 . . ?
H41A C41 H41B 109.5 . . ?
N5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 H42A 109.4 . . ?
N5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6 C44 H44A 109.5 . . ?
N6 C44 H44B 109.4 . . ?
H44A C44 H44B 109.5 . . ?
N6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 120.4(9) . . ?
C50 C45 C52 121.2(8) . . ?
C46 C45 C52 118.4(8) . . ?
C47 C46 O3 124.9(9) . . ?
C47 C46 C45 120.7(9) . . ?
O3 C46 C45 114.4(8) . . ?
C46 C47 C48 121.4(10) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C49 119.4(9) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C48 C49 C50 119.5(9) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.3 . . ?
C45 C50 C49 118.4(9) . . ?
C45 C50 C51 120.9(8) . . ?
C49 C50 C51 120.6(8) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 118.6(8) . . ?
C57 C52 C45 121.1(7) . . ?
C53 C52 C45 120.2(7) . . ?
C54 C53 C52 118.8(7) . . ?
C54 C53 N7 117.8(7) . . ?
C52 C53 N7 123.2(7) . . ?
C55 C54 C53 122.3(8) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C54 C55 C56 117.4(8) . . ?
C54 C55 H55 121.3 . . ?
C56 C55 H55 121.3 . . ?
C57 C56 C55 122.1(7) . . ?
C57 C56 H56 119.0 . . ?
C55 C56 H56 118.9 . . ?
C52 C57 C56 120.5(8) . . ?
C52 C57 C58 119.4(8) . . ?
C56 C57 C58 120.1(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O3 C59 H59A 109.5 . . ?
O3 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O3 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N7 C60 C61 117.9(8) . . ?
N7 C60 H60 121.0 . . ?
C61 C60 H60 121.1 . . ?
C62 C61 N8 111.5(7) . . ?
C62 C61 C60 131.1(9) . . ?
N8 C61 C60 117.2(7) . . ?
C61 C62 C63 106.6(8) . . ?
C61 C62 H62 126.7 . . ?
C63 C62 H62 126.7 . . ?
C62 C63 C64 104.4(8) . . ?
C62 C63 H63 127.8 . . ?
C64 C63 H63 127.8 . . ?
N8 C64 C63 114.3(8) . . ?
N8 C64 H64 122.9 . . ?
C63 C64 H64 122.9 . . ?
C70 C65 C66 118.9(8) . . ?
C70 C65 C72 119.1(8) . . ?
C66 C65 C72 122.0(8) . . ?
C65 C66 O4 113.1(8) . . ?
C65 C66 C67 122.9(10) . . ?
O4 C66 C67 123.8(9) . . ?
C66 C67 C68 116.3(10) . . ?
C66 C67 H67 121.8 . . ?
C68 C67 H67 121.9 . . ?
C69 C68 C67 121.9(9) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.0 . . ?
C68 C69 C70 118.2(10) . . ?
C68 C69 H69 120.9 . . ?
C70 C69 H69 120.9 . . ?
C65 C70 C69 121.8(9) . . ?
C65 C70 C71 125.1(8) . . ?
C69 C70 C71 113.2(8) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C77 117.8(8) . . ?
C73 C72 C65 124.5(7) . . ?
C77 C72 C65 117.8(7) . . ?
C72 C73 N9 120.7(7) . . ?
C72 C73 C74 120.6(8) . . ?
N9 C73 C74 118.6(7) . . ?
C75 C74 C73 119.3(8) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 H74 120.3 . . ?
C74 C75 C76 121.0(8) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C77 C76 C75 121.3(8) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.4 . . ?
C76 C77 C72 119.9(8) . . ?
C76 C77 C78 120.8(8) . . ?
C72 C77 C78 119.3(8) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O4 C79 H79A 109.5 . . ?
O4 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O4 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N9 C80 C81 120.9(8) . . ?
N9 C80 H80 119.5 . . ?
C81 C80 H80 119.5 . . ?
N10 C81 C80 117.9(7) . . ?
N10 C81 C82 108.5(7) . . ?
C80 C81 C82 133.4(8) . . ?
C83 C82 C81 107.1(8) . . ?
C83 C82 H82 126.4 . . ?
C81 C82 H82 126.4 . . ?
C82 C83 C84 105.9(8) . . ?
C82 C83 H83 127.0 . . ?
C84 C83 H83 127.0 . . ?
N10 C84 C83 111.8(7) . . ?
N10 C84 H84 124.1 . . ?
C83 C84 H84 124.1 . . ?
N11 C85 H85A 109.5 . . ?
N11 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N11 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N11 C86 H86A 109.5 . . ?
N11 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
N11 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N12 C87 H87A 109.4 . . ?
N12 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
N12 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N12 C88 H88A 109.5 . . ?
N12 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N12 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C94 C89 C90 121.4(8) . . ?
C94 C89 C96 116.4(8) . . ?
C90 C89 C96 122.0(8) . . ?
O5 C90 C89 113.6(8) . . ?
O5 C90 C91 126.8(8) . . ?
C89 C90 C91 119.6(9) . . ?
C92 C91 C90 119.3(9) . . ?
C92 C91 H91 120.3 . . ?
C90 C91 H91 120.4 . . ?
C91 C92 C93 123.3(8) . . ?
C91 C92 H92 118.3 . . ?
C93 C92 H92 118.4 . . ?
C92 C93 C94 118.3(9) . . ?
C92 C93 H93 120.8 . . ?
C94 C93 H93 120.9 . . ?
C89 C94 C93 118.0(9) . . ?
C89 C94 C95 124.4(7) . . ?
C93 C94 C95 117.6(8) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C101 C96 C97 117.3(8) . . ?
C101 C96 C89 120.9(7) . . ?
C97 C96 C89 121.8(7) . . ?
C98 C97 C96 120.3(8) . . ?
C98 C97 N13 117.4(7) . . ?
C96 C97 N13 122.3(8) . . ?
C99 C98 C97 120.6(8) . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.6 . . ?
C98 C99 C100 120.0(9) . . ?
C98 C99 H99 120.0 . . ?
C100 C99 H99 120.0 . . ?
C101 C100 C99 120.1(8) . . ?
C101 C100 H100 119.9 . . ?
C99 C100 H100 120.0 . . ?
C100 C101 C96 121.5(7) . . ?
C100 C101 C102 120.0(8) . . ?
C96 C101 C102 118.5(8) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.4 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
O5 C103 H10D 109.5 . . ?
O5 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
O5 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
N13 C104 C105 121.1(8) . . ?
N13 C104 H104 119.4 . . ?
C105 C104 H104 119.4 . . ?
N14 C105 C106 109.6(8) . . ?
N14 C105 C104 117.3(7) . . ?
C106 C105 C104 133.1(8) . . ?
C107 C106 C105 108.3(8) . . ?
C107 C106 H106 125.8 . . ?
C105 C106 H106 125.8 . . ?
C106 C107 C108 104.7(7) . . ?
C106 C107 H107 127.6 . . ?
C108 C107 H107 127.6 . . ?
N14 C108 C107 111.9(8) . . ?
N14 C108 H108 124.0 . . ?
C107 C108 H108 124.1 . . ?
C114 C109 C110 119.3(9) . . ?
C114 C109 C116 121.2(9) . . ?
C110 C109 C116 119.5(8) . . ?
C111 C110 O6 124.0(9) . . ?
C111 C110 C109 121.7(9) . . ?
O6 C110 C109 114.1(8) . . ?
C110 C111 C112 118.3(10) . . ?
C110 C111 H111 120.8 . . ?
C112 C111 H111 120.8 . . ?
C113 C112 C111 119.5(9) . . ?
C113 C112 H112 120.3 . . ?
C111 C112 H112 120.2 . . ?
C112 C113 C114 120.5(10) . . ?
C112 C113 H113 119.7 . . ?
C114 C113 H113 119.7 . . ?
C113 C114 C109 120.5(10) . . ?
C113 C114 C115 119.0(9) . . ?
C109 C114 C115 120.3(9) . . ?
C114 C115 H11A 109.5 . . ?
C114 C115 H11B 109.5 . . ?
H11A C115 H11B 109.5 . . ?
C114 C115 H11C 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C121 C116 C117 118.3(9) . . ?
C121 C116 C109 120.6(8) . . ?
C117 C116 C109 121.0(8) . . ?
C118 C117 N15 119.2(8) . . ?
C118 C117 C116 117.4(8) . . ?
N15 C117 C116 122.8(8) . . ?
C119 C118 C117 121.3(9) . . ?
C119 C118 H118 119.3 . . ?
C117 C118 H118 119.3 . . ?
C118 C119 C120 121.3(9) . . ?
C118 C119 H119 119.4 . . ?
C120 C119 H119 119.4 . . ?
C121 C120 C119 118.8(10) . . ?
C121 C120 H120 120.6 . . ?
C119 C120 H120 120.6 . . ?
C120 C121 C116 122.2(10) . . ?
C120 C121 C122 119.2(9) . . ?
C116 C121 C122 118.5(9) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
O6 C123 H12D 109.4 . . ?
O6 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
O6 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
N15 C124 C125 120.1(7) . . ?
N15 C124 H124 119.9 . . ?
C125 C124 H124 120.0 . . ?
N16 C125 C126 112.3(8) . . ?
N16 C125 C124 116.9(7) . . ?
C126 C125 C124 130.7(8) . . ?
C127 C126 C125 105.6(7) . . ?
C127 C126 H126 127.2 . . ?
C125 C126 H126 127.2 . . ?
C126 C127 C128 105.7(8) . . ?
C126 C127 H127 127.1 . . ?
C128 C127 H127 127.2 . . ?
N16 C128 C127 111.5(8) . . ?
N16 C128 H128 124.3 . . ?
C127 C128 H128 124.2 . . ?
N17 C129 H12G 109.5 . . ?
N17 C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
N17 C129 H12I 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
N17 C130 H13A 109.5 . . ?
N17 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
N17 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
N18 C131 H13D 109.5 . . ?
N18 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
N18 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
N18 C132 H13G 109.4 . . ?
N18 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
N18 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C134 C133 C138 120.6(8) . . ?
C134 C133 C140 117.5(8) . . ?
C138 C133 C140 121.8(8) . . ?
O7 C134 C135 123.8(9) . . ?
O7 C134 C133 117.1(8) . . ?
C135 C134 C133 119.1(9) . . ?
C136 C135 C134 120.2(10) . . ?
C136 C135 H135 119.9 . . ?
C134 C135 H135 119.9 . . ?
C135 C136 C137 121.5(10) . . ?
C135 C136 H136 119.3 . . ?
C137 C136 H136 119.2 . . ?
C136 C137 C138 121.4(10) . . ?
C136 C137 H137 119.3 . . ?
C138 C137 H137 119.3 . . ?
C137 C138 C133 116.9(8) . . ?
C137 C138 C139 122.7(8) . . ?
C133 C138 C139 120.4(7) . . ?
C138 C139 H13J 109.5 . . ?
C138 C139 H13K 109.5 . . ?
H13J C139 H13K 109.5 . . ?
C138 C139 H13L 109.5 . . ?
H13J C139 H13L 109.5 . . ?
H13K C139 H13L 109.5 . . ?
C145 C140 C141 117.6(8) . . ?
C145 C140 C133 118.6(8) . . ?
C141 C140 C133 123.7(8) . . ?
C142 C141 C140 121.5(8) . . ?
C142 C141 N19 119.3(7) . . ?
C140 C141 N19 119.1(7) . . ?
C141 C142 C143 120.4(8) . . ?
C141 C142 H142 119.8 . . ?
C143 C142 H142 119.8 . . ?
C144 C143 C142 119.6(9) . . ?
C144 C143 H143 120.2 . . ?
C142 C143 H143 120.2 . . ?
C143 C144 C145 121.3(8) . . ?
C143 C144 H144 119.3 . . ?
C145 C144 H144 119.4 . . ?
C140 C145 C144 119.4(8) . . ?
C140 C145 C146 121.4(8) . . ?
C144 C145 C146 119.2(8) . . ?
C145 C146 H14D 109.5 . . ?
C145 C146 H14E 109.5 . . ?
H14D C146 H14E 109.5 . . ?
C145 C146 H14F 109.4 . . ?
H14D C146 H14F 109.5 . . ?
H14E C146 H14F 109.5 . . ?
O7 C147 H14G 109.5 . . ?
O7 C147 H14H 109.5 . . ?
H14G C147 H14H 109.5 . . ?
O7 C147 H14I 109.5 . . ?
H14G C147 H14I 109.5 . . ?
H14H C147 H14I 109.5 . . ?
N19 C148 C149 118.2(7) . . ?
N19 C148 H148 120.9 . . ?
C149 C148 H148 120.9 . . ?
C148 C149 N20 116.2(7) . . ?
C148 C149 C150 130.7(7) . . ?
N20 C149 C150 113.1(7) . . ?
C149 C150 C151 103.0(7) . . ?
C149 C150 H150 128.5 . . ?
C151 C150 H150 128.5 . . ?
C152 C151 C150 107.8(7) . . ?
C152 C151 H151 126.1 . . ?
C150 C151 H151 126.1 . . ?
N20 C152 C151 112.1(8) . . ?
N20 C152 H152 124.0 . . ?
C151 C152 H152 123.9 . . ?
C158 C153 C154 118.5(8) . . ?
C158 C153 C160 123.7(7) . . ?
C154 C153 C160 117.7(7) . . ?
O8 C154 C153 114.3(7) . . ?
O8 C154 C155 126.5(8) . . ?
C153 C154 C155 119.3(8) . . ?
C156 C155 C154 119.4(9) . . ?
C156 C155 H155 120.3 . . ?
C154 C155 H155 120.3 . . ?
C155 C156 C157 122.6(9) . . ?
C155 C156 H156 118.7 . . ?
C157 C156 H156 118.7 . . ?
C158 C157 C156 120.7(8) . . ?
C158 C157 H157 119.7 . . ?
C156 C157 H157 119.7 . . ?
C157 C158 C153 119.4(8) . . ?
C157 C158 C159 122.5(8) . . ?
C153 C158 C159 118.1(8) . . ?
C158 C159 H15D 109.5 . . ?
C158 C159 H15E 109.5 . . ?
H15D C159 H15E 109.5 . . ?
C158 C159 H15F 109.5 . . ?
H15D C159 H15F 109.5 . . ?
H15E C159 H15F 109.5 . . ?
C161 C160 C165 117.4(7) . . ?
C161 C160 C153 121.8(7) . . ?
C165 C160 C153 120.7(8) . . ?
C160 C161 C162 122.7(7) . . ?
C160 C161 N21 120.8(7) . . ?
C162 C161 N21 116.3(8) . . ?
C163 C162 C161 117.1(8) . . ?
C163 C162 H162 121.5 . . ?
C161 C162 H162 121.4 . . ?
C164 C163 C162 121.8(8) . . ?
C164 C163 H163 119.1 . . ?
C162 C163 H163 119.1 . . ?
C163 C164 C165 121.3(8) . . ?
C163 C164 H164 119.4 . . ?
C165 C164 H164 119.4 . . ?
C164 C165 C160 119.6(8) . . ?
C164 C165 C166 120.4(7) . . ?
C160 C165 C166 120.0(8) . . ?
C165 C166 H16A 109.5 . . ?
C165 C166 H16B 109.5 . . ?
H16A C166 H16B 109.5 . . ?
C165 C166 H16C 109.5 . . ?
H16A C166 H16C 109.5 . . ?
H16B C166 H16C 109.5 . . ?
O8 C167 H16D 109.5 . . ?
O8 C167 H16E 109.5 . . ?
H16D C167 H16E 109.5 . . ?
O8 C167 H16F 109.4 . . ?
H16D C167 H16F 109.5 . . ?
H16E C167 H16F 109.5 . . ?
N21 C168 C169 121.5(8) . . ?
N21 C168 H168 119.3 . . ?
C169 C168 H168 119.2 . . ?
C168 C169 N22 116.6(8) . . ?
C168 C169 C170 133.3(8) . . ?
N22 C169 C170 110.0(7) . . ?
C171 C170 C169 106.5(8) . . ?
C171 C170 H170 126.8 . . ?
C169 C170 H170 126.7 . . ?
C172 C171 C170 107.9(8) . . ?
C172 C171 H171 126.0 . . ?
C170 C171 H171 126.1 . . ?
N22 C172 C171 109.7(8) . . ?
N22 C172 H172 125.2 . . ?
C171 C172 H172 125.2 . . ?
N23 C173 H17A 109.5 . . ?
N23 C173 H17B 109.5 . . ?
H17A C173 H17B 109.5 . . ?
N23 C173 H17C 109.5 . . ?
H17A C173 H17C 109.5 . . ?
H17B C173 H17C 109.5 . . ?
N23 C174 H17D 109.4 . . ?
N23 C174 H17E 109.5 . . ?
H17D C174 H17E 109.5 . . ?
N23 C174 H17F 109.5 . . ?
H17D C174 H17F 109.5 . . ?
H17E C174 H17F 109.5 . . ?
N24 C175 H17G 109.5 . . ?
N24 C175 H17H 109.5 . . ?
H17G C175 H17H 109.5 . . ?
N24 C175 H17I 109.5 . . ?
H17G C175 H17I 109.5 . . ?
H17H C175 H17I 109.5 . . ?
N24 C176 H17J 109.5 . . ?
N24 C176 H17K 109.4 . . ?
H17J C176 H17K 109.5 . . ?
N24 C176 H17L 109.4 . . ?
H17J C176 H17L 109.5 . . ?
H17K C176 H17L 109.5 . . ?
C178 C177 C182 120.0 . . ?
C178 C177 H177 120.0 . . ?
C182 C177 H177 120.0 . . ?
C179 C178 C177 120.0 . . ?
C179 C178 H178 120.0 . . ?
C177 C178 H178 120.0 . . ?
C178 C179 C180 120.0 . . ?
C178 C179 H179 120.0 . . ?
C180 C179 H179 120.0 . . ?
C181 C180 C179 120.0 . . ?
C181 C180 H180 120.0 . . ?
C179 C180 H180 120.0 . . ?
C182 C181 C180 120.0 . . ?
C182 C181 H181 120.0 . . ?
C180 C181 H181 120.0 . . ?
C181 C182 C177 120.0 . . ?
C181 C182 H182 120.0 . . ?
C177 C182 H182 120.0 . . ?
C188 C183 C184 120.0 . . ?
C188 C183 H183 120.0 . . ?
C184 C183 H183 120.0 . . ?
C185 C184 C183 120.0 . . ?
C185 C184 H184 120.0 . . ?
C183 C184 H184 120.0 . . ?
C186 C185 C184 120.0 . . ?
C186 C185 H185 120.0 . . ?
C184 C185 H185 120.0 . . ?
C185 C186 C187 120.0 . . ?
C185 C186 H186 120.0 . . ?
C187 C186 H186 120.0 . . ?
C188 C187 C186 120.0 . . ?
C188 C187 H187 120.0 . . ?
C186 C187 H187 120.0 . . ?
C183 C188 C187 120.0 . . ?
C183 C188 H188 120.0 . . ?
C187 C188 H188 120.0 . . ?
C190 C189 C194 120.0 . . ?
C190 C189 H189 120.0 . . ?
C194 C189 H189 120.0 . . ?
C189 C190 C191 120.0 . . ?
C189 C190 H190 120.0 . . ?
C191 C190 H190 120.0 . . ?
C192 C191 C190 120.0 . . ?
C192 C191 H191 120.0 . . ?
C190 C191 H191 120.0 . . ?
C191 C192 C193 120.0 . . ?
C191 C192 H192 120.0 . . ?
C193 C192 H192 120.0 . . ?
C194 C193 C192 120.0 . . ?
C194 C193 H193 120.0 . . ?
C192 C193 H193 120.0 . . ?
C193 C194 C189 120.0 . . ?
C193 C194 H194 120.0 . . ?
C189 C194 H194 120.0 . . ?
C196 C195 C200 120.0 . . ?
C196 C195 H195 120.0 . . ?
C200 C195 H195 120.0 . . ?
C195 C196 C197 120.0 . . ?
C195 C196 H196 120.0 . . ?
C197 C196 H196 120.0 . . ?
C198 C197 C196 120.0 . . ?
C198 C197 H197 120.0 . . ?
C196 C197 H197 120.0 . . ?
C197 C198 C199 120.0 . . ?
C197 C198 H198 120.0 . . ?
C199 C198 H198 120.0 . . ?
C200 C199 C198 120.0 . . ?
C200 C199 H199 120.0 . . ?
C198 C199 H199 120.0 . . ?
C199 C200 C195 120.0 . . ?
C199 C200 H200 120.0 . . ?
C195 C200 H200 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N6 1.911(7) . ?
Ti1 N5 1.939(7) . ?
Ti1 N1 2.178(7) . ?
Ti1 N2 2.192(7) . ?
Ti1 N4 2.203(8) . ?
Ti1 N3 2.247(6) . ?
Ti2 N11 1.933(7) . ?
Ti2 N12 1.961(7) . ?
Ti2 N7 2.195(7) . ?
Ti2 N10 2.204(7) . ?
Ti2 N9 2.212(6) . ?
Ti2 N8 2.214(7) . ?
Ti3 N18 1.931(7) . ?
Ti3 N17 1.950(7) . ?
Ti3 N14 2.195(7) . ?
Ti3 N15 2.204(7) . ?
Ti3 N13 2.226(7) . ?
Ti3 N16 2.215(7) . ?
Ti4 N24 1.912(6) . ?
Ti4 N23 1.921(7) . ?
Ti4 N19 2.176(7) . ?
Ti4 N20 2.190(7) . ?
Ti4 N22 2.206(7) . ?
Ti4 N21 2.219(6) . ?
N1 C16 1.355(10) . ?
N1 C9 1.476(10) . ?
N2 C20 1.352(10) . ?
N2 C17 1.422(10) . ?
N3 C36 1.312(10) . ?
N3 C29 1.420(10) . ?
N4 C40 1.359(10) . ?
N4 C37 1.404(11) . ?
N5 C42 1.470(11) . ?
N5 C41 1.459(11) . ?
N6 C44 1.476(11) . ?
N6 C43 1.506(10) . ?
N7 C60 1.304(11) . ?
N7 C53 1.461(10) . ?
N8 C64 1.313(11) . ?
N8 C61 1.396(11) . ?
N9 C80 1.325(11) . ?
N9 C73 1.415(10) . ?
N10 C84 1.358(10) . ?
N10 C81 1.386(10) . ?
N11 C86 1.446(11) . ?
N11 C85 1.503(12) . ?
N12 C88 1.466(11) . ?
N12 C87 1.477(11) . ?
N13 C104 1.304(10) . ?
N13 C97 1.427(10) . ?
N14 C105 1.363(11) . ?
N14 C108 1.387(10) . ?
N15 C124 1.325(11) . ?
N15 C117 1.402(11) . ?
N16 C128 1.324(11) . ?
N16 C125 1.374(11) . ?
N17 C130 1.480(11) . ?
N17 C129 1.478(10) . ?
N18 C131 1.456(11) . ?
N18 C132 1.483(11) . ?
N19 C148 1.324(10) . ?
N19 C141 1.505(10) . ?
N20 C152 1.362(10) . ?
N20 C149 1.409(10) . ?
N21 C168 1.316(10) . ?
N21 C161 1.473(10) . ?
N22 C169 1.406(10) . ?
N22 C172 1.399(10) . ?
N23 C174 1.487(11) . ?
N23 C173 1.480(10) . ?
N24 C176 1.464(11) . ?
N24 C175 1.490(10) . ?
O1 C2 1.349(12) . ?
O1 C15 1.422(11) . ?
O2 C22 1.362(11) . ?
O2 C35 1.471(10) . ?
O3 C46 1.399(11) . ?
O3 C59 1.465(12) . ?
O4 C66 1.391(13) . ?
O4 C79 1.443(12) . ?
O5 C90 1.370(11) . ?
O5 C103 1.432(11) . ?
O6 C110 1.396(12) . ?
O6 C123 1.428(12) . ?
O7 C134 1.353(12) . ?
O7 C147 1.434(11) . ?
O8 C154 1.353(11) . ?
O8 C167 1.445(11) . ?
C1 C6 1.436(12) . ?
C1 C2 1.442(12) . ?
C1 C8 1.525(11) . ?
C2 C3 1.405(14) . ?
C3 C4 1.380(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.516(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.389(11) . ?
C8 C13 1.404(11) . ?
C9 C10 1.408(12) . ?
C10 C11 1.370(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.414(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.417(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.579(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.439(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(11) . ?
C18 C19 1.415(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.417(13) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.372(12) . ?
C21 C22 1.421(12) . ?
C21 C28 1.531(12) . ?
C22 C23 1.413(12) . ?
C23 C24 1.328(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.415(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.415(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.535(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.386(12) . ?
C28 C33 1.430(10) . ?
C29 C30 1.447(11) . ?
C30 C31 1.400(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.406(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.564(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.370(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.412(11) . ?
C38 C39 1.396(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.410(12) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
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 C50 1.397(12) . ?
C45 C46 1.410(13) . ?
C45 C52 1.508(12) . ?
C46 C47 1.359(12) . ?
C47 C48 1.387(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.421(15) . ?
C48 H48 0.9500 . ?
C49 C50 1.437(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.537(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.381(11) . ?
C52 C53 1.426(11) . ?
C53 C54 1.394(12) . ?
C54 C55 1.376(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.377(12) . ?
C56 H56 0.9500 . ?
C57 C58 1.525(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.447(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(11) . ?
C62 C63 1.377(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.406(13) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.372(12) . ?
C65 C66 1.378(13) . ?
C65 C72 1.493(12) . ?
C66 C67 1.412(14) . ?
C67 C68 1.416(17) . ?
C67 H67 0.9500 . ?
C68 C69 1.393(15) . ?
C68 H68 0.9500 . ?
C69 C70 1.407(12) . ?
C69 H69 0.9500 . ?
C70 C71 1.541(13) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.417(11) . ?
C72 C77 1.455(11) . ?
C73 C74 1.433(12) . ?
C74 C75 1.390(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.385(13) . ?
C75 H75 0.9500 . ?
C76 C77 1.389(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.533(13) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.414(12) . ?
C80 H80 0.9500 . ?
C81 C82 1.434(12) . ?
C82 C83 1.391(12) . ?
C82 H82 0.9500 . ?
C83 C84 1.401(12) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
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 C94 1.394(13) . ?
C89 C90 1.406(13) . ?
C89 C96 1.498(12) . ?
C90 C91 1.418(12) . ?
C91 C92 1.359(14) . ?
C91 H91 0.9500 . ?
C92 C93 1.388(13) . ?
C92 H92 0.9500 . ?
C93 C94 1.466(11) . ?
C93 H93 0.9500 . ?
C94 C95 1.498(13) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C101 1.418(12) . ?
C96 C97 1.415(12) . ?
C97 C98 1.406(12) . ?
C98 C99 1.385(13) . ?
C98 H98 0.9500 . ?
C99 C100 1.383(12) . ?
C99 H99 0.9500 . ?
C100 C101 1.390(12) . ?
C100 H100 0.9500 . ?
C101 C102 1.533(12) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 C105 1.424(11) . ?
C104 H104 0.9500 . ?
C105 C106 1.412(12) . ?
C106 C107 1.388(12) . ?
C106 H106 0.9500 . ?
C107 C108 1.396(12) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C114 1.391(13) . ?
C109 C110 1.406(13) . ?
C109 C116 1.510(13) . ?
C110 C111 1.371(13) . ?
C111 C112 1.462(14) . ?
C111 H111 0.9500 . ?
C112 C113 1.377(16) . ?
C112 H112 0.9500 . ?
C113 C114 1.398(14) . ?
C113 H113 0.9500 . ?
C114 C115 1.557(15) . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C116 C121 1.415(13) . ?
C116 C117 1.440(13) . ?
C117 C118 1.392(12) . ?
C118 C119 1.381(14) . ?
C118 H118 0.9500 . ?
C119 C120 1.383(14) . ?
C119 H119 0.9500 . ?
C120 C121 1.362(14) . ?
C120 H120 0.9500 . ?
C121 C122 1.501(15) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 C125 1.445(11) . ?
C124 H124 0.9500 . ?
C125 C126 1.401(11) . ?
C126 C127 1.368(12) . ?
C126 H126 0.9500 . ?
C127 C128 1.446(12) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 C134 1.431(13) . ?
C133 C138 1.434(12) . ?
C133 C140 1.524(12) . ?
C134 C135 1.408(14) . ?
C135 C136 1.371(16) . ?
C135 H135 0.9500 . ?
C136 C137 1.387(15) . ?
C136 H136 0.9500 . ?
C137 C138 1.422(13) . ?
C137 H137 0.9500 . ?
C138 C139 1.497(13) . ?
C139 H13J 0.9800 . ?
C139 H13K 0.9800 . ?
C139 H13L 0.9800 . ?
C140 C145 1.403(12) . ?
C140 C141 1.434(12) . ?
C141 C142 1.355(12) . ?
C142 C143 1.397(12) . ?
C142 H142 0.9500 . ?
C143 C144 1.368(13) . ?
C143 H143 0.9500 . ?
C144 C145 1.413(12) . ?
C144 H144 0.9500 . ?
C145 C146 1.545(12) . ?
C146 H14D 0.9800 . ?
C146 H14E 0.9800 . ?
C146 H14F 0.9800 . ?
C147 H14G 0.9800 . ?
C147 H14H 0.9800 . ?
C147 H14I 0.9800 . ?
C148 C149 1.413(11) . ?
C148 H148 0.9500 . ?
C149 C150 1.420(11) . ?
C150 C151 1.427(11) . ?
C150 H150 0.9500 . ?
C151 C152 1.406(13) . ?
C151 H151 0.9500 . ?
C152 H152 0.9500 . ?
C153 C158 1.420(11) . ?
C153 C154 1.430(12) . ?
C153 C160 1.502(11) . ?
C154 C155 1.443(12) . ?
C155 C156 1.328(13) . ?
C155 H155 0.9500 . ?
C156 C157 1.389(14) . ?
C156 H156 0.9500 . ?
C157 C158 1.391(13) . ?
C157 H157 0.9500 . ?
C158 C159 1.501(13) . ?
C159 H15D 0.9800 . ?
C159 H15E 0.9800 . ?
C159 H15F 0.9800 . ?
C160 C161 1.410(12) . ?
C160 C165 1.422(11) . ?
C161 C162 1.434(11) . ?
C162 C163 1.394(12) . ?
C162 H162 0.9500 . ?
C163 C164 1.369(13) . ?
C163 H163 0.9500 . ?
C164 C165 1.417(13) . ?
C164 H164 0.9500 . ?
C165 C166 1.540(12) . ?
C166 H16A 0.9800 . ?
C166 H16B 0.9800 . ?
C166 H16C 0.9800 . ?
C167 H16D 0.9800 . ?
C167 H16E 0.9800 . ?
C167 H16F 0.9800 . ?
C168 C169 1.379(11) . ?
C168 H168 0.9500 . ?
C169 C170 1.409(12) . ?
C170 C171 1.407(12) . ?
C170 H170 0.9500 . ?
C171 C172 1.403(13) . ?
C171 H171 0.9500 . ?
C172 H172 0.9500 . ?
C173 H17A 0.9800 . ?
C173 H17B 0.9800 . ?
C173 H17C 0.9800 . ?
C174 H17D 0.9800 . ?
C174 H17E 0.9800 . ?
C174 H17F 0.9800 . ?
C175 H17G 0.9800 . ?
C175 H17H 0.9800 . ?
C175 H17I 0.9800 . ?
C176 H17J 0.9800 . ?
C176 H17K 0.9800 . ?
C176 H17L 0.9800 . ?
C177 C178 1.3900 . ?
C177 C182 1.3900 . ?
C177 H177 0.9500 . ?
C178 C179 1.3900 . ?
C178 H178 0.9500 . ?
C179 C180 1.3900 . ?
C179 H179 0.9500 . ?
C180 C181 1.3900 . ?
C180 H180 0.9500 . ?
C181 C182 1.3900 . ?
C181 H181 0.9500 . ?
C182 H182 0.9500 . ?
C183 C188 1.3900 . ?
C183 C184 1.3900 . ?
C183 H183 0.9500 . ?
C184 C185 1.3900 . ?
C184 H184 0.9500 . ?
C185 C186 1.3900 . ?
C185 H185 0.9500 . ?
C186 C187 1.3900 . ?
C186 H186 0.9500 . ?
C187 C188 1.3900 . ?
C187 H187 0.9500 . ?
C188 H188 0.9500 . ?
C189 C190 1.3900 . ?
C189 C194 1.3900 . ?
C189 H189 0.9500 . ?
C190 C191 1.3900 . ?
C190 H190 0.9500 . ?
C191 C192 1.3899 . ?
C191 H191 0.9500 . ?
C192 C193 1.3900 . ?
C192 H192 0.9500 . ?
C193 C194 1.3900 . ?
C193 H193 0.9500 . ?
C194 H194 0.9500 . ?
C195 C196 1.3899 . ?
C195 C200 1.3901 . ?
C195 H195 0.9500 . ?
C196 C197 1.3900 . ?
C196 H196 0.9500 . ?
C197 C198 1.3900 . ?
C197 H197 0.9500 . ?
C198 C199 1.3900 . ?
C198 H198 0.9500 . ?
C199 C200 1.3900 . ?
C199 H199 0.9500 . ?
C200 H200 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Ti1 N1 C16 -99.6(6) . . . . ?
N5 Ti1 N1 C16 159.9(6) . . . . ?
N2 Ti1 N1 C16 -10.5(5) . . . . ?
N4 Ti1 N1 C16 70.6(6) . . . . ?
N3 Ti1 N1 C16 27.1(10) . . . . ?
N6 Ti1 N1 C9 89.3(7) . . . . ?
N5 Ti1 N1 C9 -11.2(7) . . . . ?
N2 Ti1 N1 C9 178.4(7) . . . . ?
N4 Ti1 N1 C9 -100.5(7) . . . . ?
N3 Ti1 N1 C9 -144.0(7) . . . . ?
N6 Ti1 N2 C20 -90.7(9) . . . . ?
N5 Ti1 N2 C20 116.4(15) . . . . ?
N1 Ti1 N2 C20 171.3(9) . . . . ?
N4 Ti1 N2 C20 81.7(9) . . . . ?
N3 Ti1 N2 C20 5.8(9) . . . . ?
N6 Ti1 N2 C17 109.7(5) . . . . ?
N5 Ti1 N2 C17 -43.2(15) . . . . ?
N1 Ti1 N2 C17 11.7(5) . . . . ?
N4 Ti1 N2 C17 -78.0(5) . . . . ?
N3 Ti1 N2 C17 -153.8(5) . . . . ?
N6 Ti1 N3 C36 168.8(6) . . . . ?
N5 Ti1 N3 C36 -90.7(6) . . . . ?
N1 Ti1 N3 C36 41.8(10) . . . . ?
N2 Ti1 N3 C36 78.3(6) . . . . ?
N4 Ti1 N3 C36 -3.6(6) . . . . ?
N6 Ti1 N3 C29 -10.6(7) . . . . ?
N5 Ti1 N3 C29 89.9(7) . . . . ?
N1 Ti1 N3 C29 -137.6(7) . . . . ?
N2 Ti1 N3 C29 -101.1(7) . . . . ?
N4 Ti1 N3 C29 177.0(7) . . . . ?
N6 Ti1 N4 C40 138.5(14) . . . . ?
N5 Ti1 N4 C40 -78.4(9) . . . . ?
N1 Ti1 N4 C40 18.7(9) . . . . ?
N2 Ti1 N4 C40 95.0(9) . . . . ?
N3 Ti1 N4 C40 -178.2(10) . . . . ?
N6 Ti1 N4 C37 -39.7(18) . . . . ?
N5 Ti1 N4 C37 103.3(6) . . . . ?
N1 Ti1 N4 C37 -159.6(6) . . . . ?
N2 Ti1 N4 C37 -83.3(6) . . . . ?
N3 Ti1 N4 C37 3.5(6) . . . . ?
N6 Ti1 N5 C42 156.5(7) . . . . ?
N1 Ti1 N5 C42 -104.1(7) . . . . ?
N2 Ti1 N5 C42 -50.9(17) . . . . ?
N4 Ti1 N5 C42 -16.7(7) . . . . ?
N3 Ti1 N5 C42 58.2(7) . . . . ?
N6 Ti1 N5 C41 -31.6(7) . . . . ?
N1 Ti1 N5 C41 67.8(7) . . . . ?
N2 Ti1 N5 C41 121.0(13) . . . . ?
N4 Ti1 N5 C41 155.2(7) . . . . ?
N3 Ti1 N5 C41 -129.9(7) . . . . ?
N5 Ti1 N6 C44 152.1(6) . . . . ?
N1 Ti1 N6 C44 53.5(7) . . . . ?
N2 Ti1 N6 C44 -22.5(6) . . . . ?
N4 Ti1 N6 C44 -65.4(17) . . . . ?
N3 Ti1 N6 C44 -107.2(6) . . . . ?
N5 Ti1 N6 C43 -37.3(6) . . . . ?
N1 Ti1 N6 C43 -135.9(6) . . . . ?
N2 Ti1 N6 C43 148.1(6) . . . . ?
N4 Ti1 N6 C43 105.2(15) . . . . ?
N3 Ti1 N6 C43 63.4(6) . . . . ?
N11 Ti2 N7 C60 -93.2(6) . . . . ?
N12 Ti2 N7 C60 166.7(6) . . . . ?
N10 Ti2 N7 C60 75.2(6) . . . . ?
N9 Ti2 N7 C60 33.3(10) . . . . ?
N8 Ti2 N7 C60 -3.9(6) . . . . ?
N11 Ti2 N7 C53 90.4(7) . . . . ?
N12 Ti2 N7 C53 -9.7(7) . . . . ?
N10 Ti2 N7 C53 -101.1(7) . . . . ?
N9 Ti2 N7 C53 -143.0(7) . . . . ?
N8 Ti2 N7 C53 179.8(7) . . . . ?
N11 Ti2 N8 C64 -86.0(10) . . . . ?
N12 Ti2 N8 C64 122.6(15) . . . . ?
N7 Ti2 N8 C64 177.1(10) . . . . ?
N10 Ti2 N8 C64 87.9(10) . . . . ?
N9 Ti2 N8 C64 10.5(10) . . . . ?
N11 Ti2 N8 C61 99.5(6) . . . . ?
N12 Ti2 N8 C61 -51.9(16) . . . . ?
N7 Ti2 N8 C61 2.7(5) . . . . ?
N10 Ti2 N8 C61 -86.6(6) . . . . ?
N9 Ti2 N8 C61 -163.9(6) . . . . ?
N11 Ti2 N9 C80 165.8(5) . . . . ?
N12 Ti2 N9 C80 -94.1(6) . . . . ?
N7 Ti2 N9 C80 39.2(9) . . . . ?
N10 Ti2 N9 C80 -4.0(5) . . . . ?
N8 Ti2 N9 C80 75.1(5) . . . . ?
N11 Ti2 N9 C73 -11.9(7) . . . . ?
N12 Ti2 N9 C73 88.2(7) . . . . ?
N7 Ti2 N9 C73 -138.5(7) . . . . ?
N10 Ti2 N9 C73 178.3(7) . . . . ?
N8 Ti2 N9 C73 -102.6(7) . . . . ?
N11 Ti2 N10 C84 121.7(15) . . . . ?
N12 Ti2 N10 C84 -82.5(9) . . . . ?
N7 Ti2 N10 C84 15.1(9) . . . . ?
N9 Ti2 N10 C84 179.9(9) . . . . ?
N8 Ti2 N10 C84 90.9(9) . . . . ?
N11 Ti2 N10 C81 -52.9(15) . . . . ?
N12 Ti2 N10 C81 102.8(5) . . . . ?
N7 Ti2 N10 C81 -159.6(5) . . . . ?
N9 Ti2 N10 C81 5.2(5) . . . . ?
N8 Ti2 N10 C81 -83.7(5) . . . . ?
N12 Ti2 N11 C86 159.0(7) . . . . ?
N7 Ti2 N11 C86 60.0(7) . . . . ?
N10 Ti2 N11 C86 -45.5(18) . . . . ?
N9 Ti2 N11 C86 -101.9(7) . . . . ?
N8 Ti2 N11 C86 -15.4(7) . . . . ?
N12 Ti2 N11 C85 -35.9(7) . . . . ?
N7 Ti2 N11 C85 -134.8(6) . . . . ?
N10 Ti2 N11 C85 119.6(13) . . . . ?
N9 Ti2 N11 C85 63.2(6) . . . . ?
N8 Ti2 N11 C85 149.7(6) . . . . ?
N11 Ti2 N12 C88 -34.0(7) . . . . ?
N7 Ti2 N12 C88 64.3(7) . . . . ?
N10 Ti2 N12 C88 150.9(7) . . . . ?
N9 Ti2 N12 C88 -132.0(7) . . . . ?
N8 Ti2 N12 C88 117.0(14) . . . . ?
N11 Ti2 N12 C87 153.0(6) . . . . ?
N7 Ti2 N12 C87 -108.7(7) . . . . ?
N10 Ti2 N12 C87 -22.0(7) . . . . ?
N9 Ti2 N12 C87 55.0(7) . . . . ?
N8 Ti2 N12 C87 -56.0(16) . . . . ?
N18 Ti3 N13 C104 -95.7(5) . . . . ?
N17 Ti3 N13 C104 165.9(5) . . . . ?
N14 Ti3 N13 C104 -5.3(5) . . . . ?
N15 Ti3 N13 C104 31.7(9) . . . . ?
N16 Ti3 N13 C104 75.3(5) . . . . ?
N18 Ti3 N13 C97 86.6(7) . . . . ?
N17 Ti3 N13 C97 -11.8(7) . . . . ?
N14 Ti3 N13 C97 177.0(7) . . . . ?
N15 Ti3 N13 C97 -146.0(7) . . . . ?
N16 Ti3 N13 C97 -102.3(7) . . . . ?
N18 Ti3 N14 C105 105.6(6) . . . . ?
N17 Ti3 N14 C105 -43.0(16) . . . . ?
N15 Ti3 N14 C105 -158.9(6) . . . . ?
N13 Ti3 N14 C105 7.3(5) . . . . ?
N16 Ti3 N14 C105 -81.8(6) . . . . ?
N18 Ti3 N14 C108 -84.0(9) . . . . ?
N17 Ti3 N14 C108 127.4(14) . . . . ?
N15 Ti3 N14 C108 11.5(9) . . . . ?
N13 Ti3 N14 C108 177.7(9) . . . . ?
N16 Ti3 N14 C108 88.6(9) . . . . ?
N18 Ti3 N15 C124 169.2(6) . . . . ?
N17 Ti3 N15 C124 -92.4(6) . . . . ?
N14 Ti3 N15 C124 77.1(6) . . . . ?
N13 Ti3 N15 C124 41.2(10) . . . . ?
N16 Ti3 N15 C124 -3.9(6) . . . . ?
N18 Ti3 N15 C117 -7.2(8) . . . . ?
N17 Ti3 N15 C117 91.3(8) . . . . ?
N14 Ti3 N15 C117 -99.2(8) . . . . ?
N13 Ti3 N15 C117 -135.1(8) . . . . ?
N16 Ti3 N15 C117 179.8(8) . . . . ?
N18 Ti3 N16 C128 136.5(15) . . . . ?
N17 Ti3 N16 C128 -81.8(10) . . . . ?
N14 Ti3 N16 C128 91.1(10) . . . . ?
N15 Ti3 N16 C128 178.3(10) . . . . ?
N13 Ti3 N16 C128 14.6(10) . . . . ?
N18 Ti3 N16 C125 -38.4(18) . . . . ?
N17 Ti3 N16 C125 103.3(6) . . . . ?
N14 Ti3 N16 C125 -83.8(6) . . . . ?
N15 Ti3 N16 C125 3.4(5) . . . . ?
N13 Ti3 N16 C125 -160.3(6) . . . . ?
N18 Ti3 N17 C130 -32.8(7) . . . . ?
N14 Ti3 N17 C130 115.6(14) . . . . ?
N15 Ti3 N17 C130 -129.9(7) . . . . ?
N13 Ti3 N17 C130 66.8(7) . . . . ?
N16 Ti3 N17 C130 153.7(7) . . . . ?
N18 Ti3 N17 C129 158.3(6) . . . . ?
N14 Ti3 N17 C129 -53.3(16) . . . . ?
N15 Ti3 N17 C129 61.1(6) . . . . ?
N13 Ti3 N17 C129 -102.1(6) . . . . ?
N16 Ti3 N17 C129 -15.2(6) . . . . ?
N17 Ti3 N18 C131 -37.3(8) . . . . ?
N14 Ti3 N18 C131 148.7(7) . . . . ?
N15 Ti3 N18 C131 63.4(8) . . . . ?
N13 Ti3 N18 C131 -135.0(7) . . . . ?
N16 Ti3 N18 C131 104.1(16) . . . . ?
N17 Ti3 N18 C132 150.5(7) . . . . ?
N14 Ti3 N18 C132 -23.6(7) . . . . ?
N15 Ti3 N18 C132 -108.8(7) . . . . ?
N13 Ti3 N18 C132 52.8(7) . . . . ?
N16 Ti3 N18 C132 -68.2(18) . . . . ?
N24 Ti4 N19 C148 -94.9(6) . . . . ?
N23 Ti4 N19 C148 164.4(6) . . . . ?
N20 Ti4 N19 C148 -6.2(6) . . . . ?
N22 Ti4 N19 C148 74.6(6) . . . . ?
N21 Ti4 N19 C148 32.7(9) . . . . ?
N24 Ti4 N19 C141 91.8(6) . . . . ?
N23 Ti4 N19 C141 -8.9(6) . . . . ?
N20 Ti4 N19 C141 -179.5(6) . . . . ?
N22 Ti4 N19 C141 -98.7(6) . . . . ?
N21 Ti4 N19 C141 -140.6(7) . . . . ?
N24 Ti4 N20 C152 -87.3(9) . . . . ?
N23 Ti4 N20 C152 124.6(14) . . . . ?
N19 Ti4 N20 C152 176.1(10) . . . . ?
N22 Ti4 N20 C152 85.6(9) . . . . ?
N21 Ti4 N20 C152 10.1(9) . . . . ?
N24 Ti4 N20 C149 102.6(5) . . . . ?
N23 Ti4 N20 C149 -45.5(16) . . . . ?
N19 Ti4 N20 C149 6.1(5) . . . . ?
N22 Ti4 N20 C149 -84.5(5) . . . . ?
N21 Ti4 N20 C149 -160.0(5) . . . . ?
N24 Ti4 N21 C168 167.4(6) . . . . ?
N23 Ti4 N21 C168 -91.7(6) . . . . ?
N19 Ti4 N21 C168 39.9(10) . . . . ?
N20 Ti4 N21 C168 77.4(6) . . . . ?
N22 Ti4 N21 C168 -3.6(6) . . . . ?
N24 Ti4 N21 C161 -10.7(7) . . . . ?
N23 Ti4 N21 C161 90.2(7) . . . . ?
N19 Ti4 N21 C161 -138.2(7) . . . . ?
N20 Ti4 N21 C161 -100.8(7) . . . . ?
N22 Ti4 N21 C161 178.2(7) . . . . ?
N24 Ti4 N22 C169 -46.5(17) . . . . ?
N23 Ti4 N22 C169 102.5(6) . . . . ?
N19 Ti4 N22 C169 -160.3(6) . . . . ?
N20 Ti4 N22 C169 -85.0(6) . . . . ?
N21 Ti4 N22 C169 4.3(5) . . . . ?
N24 Ti4 N22 C172 127.9(14) . . . . ?
N23 Ti4 N22 C172 -83.1(9) . . . . ?
N19 Ti4 N22 C172 14.1(9) . . . . ?
N20 Ti4 N22 C172 89.4(9) . . . . ?
N21 Ti4 N22 C172 178.7(9) . . . . ?
N24 Ti4 N23 C174 158.0(7) . . . . ?
N19 Ti4 N23 C174 -104.1(7) . . . . ?
N20 Ti4 N23 C174 -54.4(17) . . . . ?
N22 Ti4 N23 C174 -16.0(7) . . . . ?
N21 Ti4 N23 C174 59.1(7) . . . . ?
N24 Ti4 N23 C173 -32.7(7) . . . . ?
N19 Ti4 N23 C173 65.1(7) . . . . ?
N20 Ti4 N23 C173 114.9(14) . . . . ?
N22 Ti4 N23 C173 153.2(7) . . . . ?
N21 Ti4 N23 C173 -131.7(7) . . . . ?
N23 Ti4 N24 C176 154.7(7) . . . . ?
N19 Ti4 N24 C176 56.2(7) . . . . ?
N20 Ti4 N24 C176 -18.9(7) . . . . ?
N22 Ti4 N24 C176 -56.8(18) . . . . ?
N21 Ti4 N24 C176 -105.9(7) . . . . ?
N23 Ti4 N24 C175 -35.1(7) . . . . ?
N19 Ti4 N24 C175 -133.5(6) . . . . ?
N20 Ti4 N24 C175 151.3(6) . . . . ?
N22 Ti4 N24 C175 113.4(14) . . . . ?
N21 Ti4 N24 C175 64.3(6) . . . . ?
C15 O1 C2 C3 -14.5(13) . . . . ?
C15 O1 C2 C1 161.9(8) . . . . ?
C6 C1 C2 O1 177.6(7) . . . . ?
C8 C1 C2 O1 0.4(11) . . . . ?
C6 C1 C2 C3 -5.9(12) . . . . ?
C8 C1 C2 C3 176.9(7) . . . . ?
O1 C2 C3 C4 -177.5(8) . . . . ?
C1 C2 C3 C4 6.2(13) . . . . ?
C2 C3 C4 C5 -3.4(13) . . . . ?
C3 C4 C5 C6 0.2(13) . . . . ?
C4 C5 C6 C1 0.1(12) . . . . ?
C4 C5 C6 C7 178.8(8) . . . . ?
C2 C1 C6 C5 2.8(11) . . . . ?
C8 C1 C6 C5 179.8(7) . . . . ?
C2 C1 C6 C7 -176.0(7) . . . . ?
C8 C1 C6 C7 1.1(11) . . . . ?
C6 C1 C8 C9 89.5(10) . . . . ?
C2 C1 C8 C9 -93.4(10) . . . . ?
C6 C1 C8 C13 -86.3(10) . . . . ?
C2 C1 C8 C13 90.8(9) . . . . ?
C13 C8 C9 C10 3.6(12) . . . . ?
C1 C8 C9 C10 -172.1(7) . . . . ?
C13 C8 C9 N1 -179.9(7) . . . . ?
C1 C8 C9 N1 4.3(12) . . . . ?
C16 N1 C9 C8 66.9(9) . . . . ?
Ti1 N1 C9 C8 -121.7(8) . . . . ?
C16 N1 C9 C10 -116.5(8) . . . . ?
Ti1 N1 C9 C10 54.9(10) . . . . ?
C8 C9 C10 C11 -5.1(12) . . . . ?
N1 C9 C10 C11 178.3(7) . . . . ?
C9 C10 C11 C12 3.8(13) . . . . ?
C10 C11 C12 C13 -1.1(13) . . . . ?
C9 C8 C13 C12 -0.9(13) . . . . ?
C1 C8 C13 C12 175.1(8) . . . . ?
C9 C8 C13 C14 -180.0(8) . . . . ?
C1 C8 C13 C14 -4.0(12) . . . . ?
C11 C12 C13 C8 -0.4(13) . . . . ?
C11 C12 C13 C14 178.8(8) . . . . ?
C9 N1 C16 C17 -179.9(6) . . . . ?
Ti1 N1 C16 C17 7.3(8) . . . . ?
C20 N2 C17 C18 1.7(8) . . . . ?
Ti1 N2 C17 C18 168.7(5) . . . . ?
C20 N2 C17 C16 -179.2(7) . . . . ?
Ti1 N2 C17 C16 -12.2(8) . . . . ?
N1 C16 C17 C18 -177.6(8) . . . . ?
N1 C16 C17 N2 3.5(10) . . . . ?
N2 C17 C18 C19 0.6(9) . . . . ?
C16 C17 C18 C19 -178.3(8) . . . . ?
C17 C18 C19 C20 -2.7(9) . . . . ?
C17 N2 C20 C19 -3.5(9) . . . . ?
Ti1 N2 C20 C19 -164.1(7) . . . . ?
C18 C19 C20 N2 4.0(10) . . . . ?
C35 O2 C22 C23 9.3(13) . . . . ?
C35 O2 C22 C21 -173.2(8) . . . . ?
C26 C21 C22 O2 -179.1(7) . . . . ?
C28 C21 C22 O2 2.8(11) . . . . ?
C26 C21 C22 C23 -1.5(12) . . . . ?
C28 C21 C22 C23 -179.6(8) . . . . ?
O2 C22 C23 C24 176.7(8) . . . . ?
C21 C22 C23 C24 -0.7(14) . . . . ?
C22 C23 C24 C25 1.6(14) . . . . ?
C23 C24 C25 C26 -0.4(14) . . . . ?
C22 C21 C26 C25 2.7(12) . . . . ?
C28 C21 C26 C25 -179.4(8) . . . . ?
C22 C21 C26 C27 -174.9(8) . . . . ?
C28 C21 C26 C27 3.1(12) . . . . ?
C24 C25 C26 C21 -1.9(13) . . . . ?
C24 C25 C26 C27 175.7(8) . . . . ?
C26 C21 C28 C29 79.3(10) . . . . ?
C22 C21 C28 C29 -102.7(9) . . . . ?
C26 C21 C28 C33 -99.7(10) . . . . ?
C22 C21 C28 C33 78.2(10) . . . . ?
C33 C28 C29 N3 -175.2(7) . . . . ?
C21 C28 C29 N3 5.8(11) . . . . ?
C33 C28 C29 C30 0.0(11) . . . . ?
C21 C28 C29 C30 -179.0(7) . . . . ?
C36 N3 C29 C28 51.6(11) . . . . ?
Ti1 N3 C29 C28 -129.1(7) . . . . ?
C36 N3 C29 C30 -123.9(8) . . . . ?
Ti1 N3 C29 C30 55.5(9) . . . . ?
C28 C29 C30 C31 3.0(12) . . . . ?
N3 C29 C30 C31 178.6(7) . . . . ?
C29 C30 C31 C32 -4.1(13) . . . . ?
C30 C31 C32 C33 2.1(13) . . . . ?
C31 C32 C33 C28 1.1(12) . . . . ?
C31 C32 C33 C34 -179.1(8) . . . . ?
C29 C28 C33 C32 -2.1(12) . . . . ?
C21 C28 C33 C32 176.9(7) . . . . ?
C29 C28 C33 C34 178.1(7) . . . . ?
C21 C28 C33 C34 -2.9(11) . . . . ?
C29 N3 C36 C37 -177.2(8) . . . . ?
Ti1 N3 C36 C37 3.4(11) . . . . ?
N3 C36 C37 N4 -0.2(14) . . . . ?
N3 C36 C37 C38 175.5(9) . . . . ?
C40 N4 C37 C36 178.0(8) . . . . ?
Ti1 N4 C37 C36 -3.1(10) . . . . ?
C40 N4 C37 C38 1.2(10) . . . . ?
Ti1 N4 C37 C38 180.0(6) . . . . ?
C36 C37 C38 C39 -178.3(11) . . . . ?
N4 C37 C38 C39 -2.3(10) . . . . ?
C37 C38 C39 C40 2.5(10) . . . . ?
C37 N4 C40 C39 0.4(10) . . . . ?
Ti1 N4 C40 C39 -177.9(7) . . . . ?
C38 C39 C40 N4 -1.8(10) . . . . ?
C59 O3 C46 C47 1.7(14) . . . . ?
C59 O3 C46 C45 -178.6(9) . . . . ?
C50 C45 C46 C47 -2.2(13) . . . . ?
C52 C45 C46 C47 -179.7(8) . . . . ?
C50 C45 C46 O3 178.1(7) . . . . ?
C52 C45 C46 O3 0.5(11) . . . . ?
O3 C46 C47 C48 178.5(9) . . . . ?
C45 C46 C47 C48 -1.2(14) . . . . ?
C46 C47 C48 C49 4.7(15) . . . . ?
C47 C48 C49 C50 -4.7(14) . . . . ?
C46 C45 C50 C49 2.0(12) . . . . ?
C52 C45 C50 C49 179.5(7) . . . . ?
C46 C45 C50 C51 -176.7(8) . . . . ?
C52 C45 C50 C51 0.7(12) . . . . ?
C48 C49 C50 C45 1.4(12) . . . . ?
C48 C49 C50 C51 -179.8(8) . . . . ?
C50 C45 C52 C57 -91.2(11) . . . . ?
C46 C45 C52 C57 86.3(11) . . . . ?
C50 C45 C52 C53 87.3(10) . . . . ?
C46 C45 C52 C53 -95.2(10) . . . . ?
C57 C52 C53 C54 3.4(12) . . . . ?
C45 C52 C53 C54 -175.2(8) . . . . ?
C57 C52 C53 N7 178.2(8) . . . . ?
C45 C52 C53 N7 -0.4(12) . . . . ?
C60 N7 C53 C54 -124.3(8) . . . . ?
Ti2 N7 C53 C54 52.1(10) . . . . ?
C60 N7 C53 C52 60.8(10) . . . . ?
Ti2 N7 C53 C52 -122.8(8) . . . . ?
C52 C53 C54 C55 -4.8(13) . . . . ?
N7 C53 C54 C55 -179.9(8) . . . . ?
C53 C54 C55 C56 3.5(14) . . . . ?
C54 C55 C56 C57 -0.8(14) . . . . ?
C53 C52 C57 C56 -0.8(14) . . . . ?
C45 C52 C57 C56 177.8(8) . . . . ?
C53 C52 C57 C58 178.1(8) . . . . ?
C45 C52 C57 C58 -3.3(13) . . . . ?
C55 C56 C57 C52 -0.5(15) . . . . ?
C55 C56 C57 C58 -179.4(9) . . . . ?
C53 N7 C60 C61 -178.8(7) . . . . ?
Ti2 N7 C60 C61 4.4(10) . . . . ?
C64 N8 C61 C62 -3.4(9) . . . . ?
Ti2 N8 C61 C62 173.2(6) . . . . ?
C64 N8 C61 C60 -178.1(7) . . . . ?
Ti2 N8 C61 C60 -1.5(9) . . . . ?
N7 C60 C61 C62 -175.4(8) . . . . ?
N7 C60 C61 N8 -1.9(11) . . . . ?
N8 C61 C62 C63 4.5(10) . . . . ?
C60 C61 C62 C63 178.3(9) . . . . ?
C61 C62 C63 C64 -3.6(10) . . . . ?
C61 N8 C64 C63 1.0(10) . . . . ?
Ti2 N8 C64 C63 -173.7(7) . . . . ?
C62 C63 C64 N8 1.7(11) . . . . ?
C70 C65 C66 O4 174.5(7) . . . . ?
C72 C65 C66 O4 -4.8(11) . . . . ?
C70 C65 C66 C67 -1.0(13) . . . . ?
C72 C65 C66 C67 179.8(8) . . . . ?
C79 O4 C66 C65 165.2(8) . . . . ?
C79 O4 C66 C67 -19.4(12) . . . . ?
C65 C66 C67 C68 -0.1(13) . . . . ?
O4 C66 C67 C68 -175.0(8) . . . . ?
C66 C67 C68 C69 1.9(14) . . . . ?
C67 C68 C69 C70 -2.7(15) . . . . ?
C66 C65 C70 C69 0.1(13) . . . . ?
C72 C65 C70 C69 179.4(8) . . . . ?
C66 C65 C70 C71 -179.8(8) . . . . ?
C72 C65 C70 C71 -0.5(13) . . . . ?
C68 C69 C70 C65 1.7(14) . . . . ?
C68 C69 C70 C71 -178.4(9) . . . . ?
C70 C65 C72 C73 93.2(11) . . . . ?
C66 C65 C72 C73 -87.5(11) . . . . ?
C70 C65 C72 C77 -84.8(10) . . . . ?
C66 C65 C72 C77 94.5(10) . . . . ?
C77 C72 C73 N9 -178.3(7) . . . . ?
C65 C72 C73 N9 3.7(13) . . . . ?
C77 C72 C73 C74 -1.6(12) . . . . ?
C65 C72 C73 C74 -179.6(8) . . . . ?
C80 N9 C73 C72 62.8(10) . . . . ?
Ti2 N9 C73 C72 -119.6(7) . . . . ?
C80 N9 C73 C74 -113.9(9) . . . . ?
Ti2 N9 C73 C74 63.6(9) . . . . ?
C72 C73 C74 C75 4.2(12) . . . . ?
N9 C73 C74 C75 -179.0(7) . . . . ?
C73 C74 C75 C76 -6.1(13) . . . . ?
C74 C75 C76 C77 5.4(14) . . . . ?
C75 C76 C77 C72 -2.7(13) . . . . ?
C75 C76 C77 C78 179.9(9) . . . . ?
C73 C72 C77 C76 0.8(12) . . . . ?
C65 C72 C77 C76 178.9(8) . . . . ?
C73 C72 C77 C78 178.3(8) . . . . ?
C65 C72 C77 C78 -3.6(12) . . . . ?
C73 N9 C80 C81 -179.9(7) . . . . ?
Ti2 N9 C80 C81 2.2(9) . . . . ?
C84 N10 C81 C80 177.5(7) . . . . ?
Ti2 N10 C81 C80 -6.0(9) . . . . ?
C84 N10 C81 C82 0.8(9) . . . . ?
Ti2 N10 C81 C82 177.3(5) . . . . ?
N9 C80 C81 N10 2.7(11) . . . . ?
N9 C80 C81 C82 178.4(9) . . . . ?
N10 C81 C82 C83 -1.8(10) . . . . ?
C80 C81 C82 C83 -177.8(9) . . . . ?
C81 C82 C83 C84 2.1(10) . . . . ?
C81 N10 C84 C83 0.6(9) . . . . ?
Ti2 N10 C84 C83 -174.2(7) . . . . ?
C82 C83 C84 N10 -1.7(10) . . . . ?
C103 O5 C90 C89 175.8(8) . . . . ?
C103 O5 C90 C91 -6.7(13) . . . . ?
C94 C89 C90 O5 174.5(7) . . . . ?
C96 C89 C90 O5 0.3(11) . . . . ?
C94 C89 C90 C91 -3.3(12) . . . . ?
C96 C89 C90 C91 -177.5(8) . . . . ?
O5 C90 C91 C92 -177.8(8) . . . . ?
C89 C90 C91 C92 -0.4(13) . . . . ?
C90 C91 C92 C93 4.1(14) . . . . ?
C91 C92 C93 C94 -4.2(13) . . . . ?
C90 C89 C94 C93 3.2(12) . . . . ?
C96 C89 C94 C93 177.7(7) . . . . ?
C90 C89 C94 C95 -177.4(8) . . . . ?
C96 C89 C94 C95 -2.9(12) . . . . ?
C92 C93 C94 C89 0.4(12) . . . . ?
C92 C93 C94 C95 -179.1(8) . . . . ?
C94 C89 C96 C101 -90.2(10) . . . . ?
C90 C89 C96 C101 84.3(11) . . . . ?
C94 C89 C96 C97 91.7(10) . . . . ?
C90 C89 C96 C97 -93.8(10) . . . . ?
C101 C96 C97 C98 2.3(12) . . . . ?
C89 C96 C97 C98 -179.6(8) . . . . ?
C101 C96 C97 N13 -176.0(7) . . . . ?
C89 C96 C97 N13 2.2(13) . . . . ?
C104 N13 C97 C98 -115.8(8) . . . . ?
Ti3 N13 C97 C98 61.7(10) . . . . ?
C104 N13 C97 C96 62.5(11) . . . . ?
Ti3 N13 C97 C96 -120.0(8) . . . . ?
C96 C97 C98 C99 1.3(13) . . . . ?
N13 C97 C98 C99 179.7(8) . . . . ?
C97 C98 C99 C100 -4.0(13) . . . . ?
C98 C99 C100 C101 3.0(14) . . . . ?
C99 C100 C101 C96 0.7(14) . . . . ?
C99 C100 C101 C102 178.4(8) . . . . ?
C97 C96 C101 C100 -3.3(13) . . . . ?
C89 C96 C101 C100 178.5(8) . . . . ?
C97 C96 C101 C102 179.0(8) . . . . ?
C89 C96 C101 C102 0.8(12) . . . . ?
C97 N13 C104 C105 -179.4(7) . . . . ?
Ti3 N13 C104 C105 2.6(9) . . . . ?
C108 N14 C105 C106 -1.4(9) . . . . ?
Ti3 N14 C105 C106 172.4(6) . . . . ?
C108 N14 C105 C104 177.6(7) . . . . ?
Ti3 N14 C105 C104 -8.6(9) . . . . ?
N13 C104 C105 N14 4.1(11) . . . . ?
N13 C104 C105 C106 -177.2(9) . . . . ?
N14 C105 C106 C107 -0.3(10) . . . . ?
C104 C105 C106 C107 -179.1(8) . . . . ?
C105 C106 C107 C108 1.8(10) . . . . ?
C105 N14 C108 C107 2.6(9) . . . . ?
Ti3 N14 C108 C107 -168.2(7) . . . . ?
C106 C107 C108 N14 -2.7(10) . . . . ?
C123 O6 C110 C111 3.8(14) . . . . ?
C123 O6 C110 C109 179.0(10) . . . . ?
C114 C109 C110 C111 -4.5(13) . . . . ?
C116 C109 C110 C111 175.5(8) . . . . ?
C114 C109 C110 O6 -179.8(7) . . . . ?
C116 C109 C110 O6 0.2(12) . . . . ?
O6 C110 C111 C112 177.1(8) . . . . ?
C109 C110 C111 C112 2.3(13) . . . . ?
C110 C111 C112 C113 -0.6(13) . . . . ?
C111 C112 C113 C114 1.3(14) . . . . ?
C112 C113 C114 C109 -3.6(14) . . . . ?
C112 C113 C114 C115 179.4(9) . . . . ?
C110 C109 C114 C113 5.1(13) . . . . ?
C116 C109 C114 C113 -175.0(8) . . . . ?
C110 C109 C114 C115 -177.9(9) . . . . ?
C116 C109 C114 C115 2.1(12) . . . . ?
C114 C109 C116 C121 -97.6(11) . . . . ?
C110 C109 C116 C121 82.3(12) . . . . ?
C114 C109 C116 C117 85.8(11) . . . . ?
C110 C109 C116 C117 -94.2(11) . . . . ?
C124 N15 C117 C118 -128.7(9) . . . . ?
Ti3 N15 C117 C118 47.6(12) . . . . ?
C124 N15 C117 C116 60.9(12) . . . . ?
Ti3 N15 C117 C116 -122.8(9) . . . . ?
C121 C116 C117 C118 7.8(13) . . . . ?
C109 C116 C117 C118 -175.6(9) . . . . ?
C121 C116 C117 N15 178.4(9) . . . . ?
C109 C116 C117 N15 -5.0(14) . . . . ?
N15 C117 C118 C119 178.9(9) . . . . ?
C116 C117 C118 C119 -10.2(14) . . . . ?
C117 C118 C119 C120 6.7(16) . . . . ?
C118 C119 C120 C121 -0.4(16) . . . . ?
C119 C120 C121 C116 -1.7(17) . . . . ?
C119 C120 C121 C122 -177.9(11) . . . . ?
C117 C116 C121 C120 -2.0(16) . . . . ?
C109 C116 C121 C120 -178.6(10) . . . . ?
C117 C116 C121 C122 174.1(10) . . . . ?
C109 C116 C121 C122 -2.5(16) . . . . ?
C117 N15 C124 C125 -179.1(7) . . . . ?
Ti3 N15 C124 C125 4.0(10) . . . . ?
C128 N16 C125 C126 -1.5(9) . . . . ?
Ti3 N16 C125 C126 175.2(5) . . . . ?
C128 N16 C125 C124 -179.3(7) . . . . ?
Ti3 N16 C125 C124 -2.5(9) . . . . ?
N15 C124 C125 N16 -1.0(12) . . . . ?
N15 C124 C125 C126 -178.3(8) . . . . ?
N16 C125 C126 C127 2.8(10) . . . . ?
C124 C125 C126 C127 -179.8(8) . . . . ?
C125 C126 C127 C128 -2.8(9) . . . . ?
C125 N16 C128 C127 -0.3(9) . . . . ?
Ti3 N16 C128 C127 -175.5(7) . . . . ?
C126 C127 C128 N16 2.1(10) . . . . ?
C147 O7 C134 C135 -12.6(13) . . . . ?
C147 O7 C134 C133 165.9(8) . . . . ?
C138 C133 C134 O7 177.3(7) . . . . ?
C140 C133 C134 O7 2.1(12) . . . . ?
C138 C133 C134 C135 -4.0(13) . . . . ?
C140 C133 C134 C135 -179.2(8) . . . . ?
O7 C134 C135 C136 179.9(9) . . . . ?
C133 C134 C135 C136 1.4(14) . . . . ?
C134 C135 C136 C137 2.6(15) . . . . ?
C135 C136 C137 C138 -4.0(15) . . . . ?
C136 C137 C138 C133 1.3(13) . . . . ?
C136 C137 C138 C139 179.2(9) . . . . ?
C134 C133 C138 C137 2.7(12) . . . . ?
C140 C133 C138 C137 177.7(8) . . . . ?
C134 C133 C138 C139 -175.2(8) . . . . ?
C140 C133 C138 C139 -0.2(12) . . . . ?
C134 C133 C140 C145 90.3(10) . . . . ?
C138 C133 C140 C145 -84.9(10) . . . . ?
C134 C133 C140 C141 -94.2(10) . . . . ?
C138 C133 C140 C141 90.7(11) . . . . ?
C145 C140 C141 C142 2.2(12) . . . . ?
C133 C140 C141 C142 -173.4(8) . . . . ?
C145 C140 C141 N19 178.5(7) . . . . ?
C133 C140 C141 N19 2.9(12) . . . . ?
C148 N19 C141 C142 -118.2(9) . . . . ?
Ti4 N19 C141 C142 55.1(9) . . . . ?
C148 N19 C141 C140 65.4(9) . . . . ?
Ti4 N19 C141 C140 -121.3(7) . . . . ?
C140 C141 C142 C143 -4.6(13) . . . . ?
N19 C141 C142 C143 179.1(7) . . . . ?
C141 C142 C143 C144 5.5(13) . . . . ?
C142 C143 C144 C145 -4.1(14) . . . . ?
C141 C140 C145 C144 -0.8(12) . . . . ?
C133 C140 C145 C144 175.1(8) . . . . ?
C141 C140 C145 C146 -179.7(8) . . . . ?
C133 C140 C145 C146 -3.9(12) . . . . ?
C143 C144 C145 C140 1.8(14) . . . . ?
C143 C144 C145 C146 -179.3(9) . . . . ?
C141 N19 C148 C149 179.4(7) . . . . ?
Ti4 N19 C148 C149 5.3(9) . . . . ?
N19 C148 C149 N20 0.3(10) . . . . ?
N19 C148 C149 C150 -179.6(7) . . . . ?
C152 N20 C149 C148 -179.3(7) . . . . ?
Ti4 N20 C149 C148 -5.6(8) . . . . ?
C152 N20 C149 C150 0.6(8) . . . . ?
Ti4 N20 C149 C150 174.3(5) . . . . ?
C148 C149 C150 C151 -177.9(8) . . . . ?
N20 C149 C150 C151 2.2(8) . . . . ?
C149 C150 C151 C152 -4.1(9) . . . . ?
C149 N20 C152 C151 -3.4(9) . . . . ?
Ti4 N20 C152 C151 -173.9(7) . . . . ?
C150 C151 C152 N20 4.9(10) . . . . ?
C167 O8 C154 C153 -176.2(8) . . . . ?
C167 O8 C154 C155 4.3(13) . . . . ?
C158 C153 C154 O8 178.3(7) . . . . ?
C160 C153 C154 O8 0.4(11) . . . . ?
C158 C153 C154 C155 -2.1(12) . . . . ?
C160 C153 C154 C155 -180.0(7) . . . . ?
O8 C154 C155 C156 178.7(8) . . . . ?
C153 C154 C155 C156 -0.8(12) . . . . ?
C154 C155 C156 C157 2.3(13) . . . . ?
C155 C156 C157 C158 -0.9(14) . . . . ?
C156 C157 C158 C153 -2.1(12) . . . . ?
C156 C157 C158 C159 178.0(8) . . . . ?
C154 C153 C158 C157 3.5(12) . . . . ?
C160 C153 C158 C157 -178.7(8) . . . . ?
C154 C153 C158 C159 -176.6(7) . . . . ?
C160 C153 C158 C159 1.2(12) . . . . ?
C158 C153 C160 C161 82.5(10) . . . . ?
C154 C153 C160 C161 -99.7(9) . . . . ?
C158 C153 C160 C165 -94.3(10) . . . . ?
C154 C153 C160 C165 83.5(10) . . . . ?
C165 C160 C161 C162 -1.8(12) . . . . ?
C153 C160 C161 C162 -178.7(7) . . . . ?
C165 C160 C161 N21 -176.5(7) . . . . ?
C153 C160 C161 N21 6.6(11) . . . . ?
C168 N21 C161 C160 53.9(11) . . . . ?
Ti4 N21 C161 C160 -128.1(7) . . . . ?
C168 N21 C161 C162 -121.2(8) . . . . ?
Ti4 N21 C161 C162 56.8(9) . . . . ?
C160 C161 C162 C163 2.8(12) . . . . ?
N21 C161 C162 C163 177.8(7) . . . . ?
C161 C162 C163 C164 -2.6(12) . . . . ?
C162 C163 C164 C165 1.5(14) . . . . ?
C163 C164 C165 C160 -0.4(14) . . . . ?
C163 C164 C165 C166 -179.6(8) . . . . ?
C161 C160 C165 C164 0.5(12) . . . . ?
C153 C160 C165 C164 177.4(8) . . . . ?
C161 C160 C165 C166 179.7(8) . . . . ?
C153 C160 C165 C166 -3.4(13) . . . . ?
C161 N21 C168 C169 -179.3(8) . . . . ?
Ti4 N21 C168 C169 2.5(10) . . . . ?
N21 C168 C169 N22 1.5(13) . . . . ?
N21 C168 C169 C170 179.2(9) . . . . ?
C172 N22 C169 C168 179.0(8) . . . . ?
Ti4 N22 C169 C168 -4.7(9) . . . . ?
C172 N22 C169 C170 0.8(9) . . . . ?
Ti4 N22 C169 C170 177.1(6) . . . . ?
C168 C169 C170 C171 -178.5(10) . . . . ?
N22 C169 C170 C171 -0.7(10) . . . . ?
C169 C170 C171 C172 0.3(11) . . . . ?
C169 N22 C172 C171 -0.6(9) . . . . ?
Ti4 N22 C172 C171 -175.2(7) . . . . ?
C170 C171 C172 N22 0.1(11) . . . . ?
C182 C177 C178 C179 0.0 . . . . ?
C177 C178 C179 C180 0.0 . . . . ?
C178 C179 C180 C181 0.0 . . . . ?
C179 C180 C181 C182 0.0 . . . . ?
C180 C181 C182 C177 0.0 . . . . ?
C178 C177 C182 C181 0.0 . . . . ?
C188 C183 C184 C185 0.0 . . . . ?
C183 C184 C185 C186 0.0 . . . . ?
C184 C185 C186 C187 0.0 . . . . ?
C185 C186 C187 C188 0.0 . . . . ?
C184 C183 C188 C187 0.0 . . . . ?
C186 C187 C188 C183 0.0 . . . . ?
C194 C189 C190 C191 0.0 . . . . ?
C189 C190 C191 C192 0.0 . . . . ?
C190 C191 C192 C193 0.0 . . . . ?
C191 C192 C193 C194 0.0 . . . . ?
C192 C193 C194 C189 0.0 . . . . ?
C190 C189 C194 C193 0.0 . . . . ?
C200 C195 C196 C197 0.0 . . . . ?
C195 C196 C197 C198 0.0 . . . . ?
C196 C197 C198 C199 0.0 . . . . ?
C197 C198 C199 C200 0.0 . . . . ?
C198 C199 C200 C195 0.0 . . . . ?
C196 C195 C200 C199 0.0 . . . . ?
