#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:04:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178679 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/90/4079027.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_4079027
loop_
_publ_author_name
'Semproni, Scott P.'
'Milsmann, Carsten'
'Chirik, Paul J.'
_publ_section_title
;
 Side-on Dinitrogen Complexes of Titanocenes with Disubstituted
 Cyclopentadienyl Ligands: Synthesis, Structure, and Spectroscopic
 Characterization
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3672
_journal_paper_doi               10.1021/om300156z
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C44 H68 N2 Ti2'
_chemical_formula_weight         720.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.708(5)
_cell_angle_beta                 91.440(5)
_cell_angle_gamma                92.571(5)
_cell_formula_units_Z            4
_cell_length_a                   12.247(5)
_cell_length_b                   16.134(5)
_cell_length_c                   21.079(5)
_cell_measurement_reflns_used    8438
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.38
_cell_measurement_theta_min      2.79
_cell_volume                     4086(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 (Farraguia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacavazzo, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36118
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         66.20
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    3.538
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         13235
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1007P)²+3.3923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2029
_reflns_number_gt                9097
_reflns_number_total             13235
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om300156z_si_003.cif
_cod_data_source_block           sps42
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0575(4) 0.3265(3) 0.1406(2) 0.0346(10) Uani 1 1 d . . .
C2 C 0.1334(4) 0.2967(3) 0.1816(2) 0.0364(10) Uani 1 1 d . . .
H2 H 0.2022 0.2753 0.1691 0.044 Uiso 1 1 calc R . .
C3 C 0.0913(4) 0.3036(3) 0.2444(2) 0.0346(10) Uani 1 1 d . . .
C4 C -0.0139(3) 0.3349(3) 0.2412(2) 0.0301(9) Uani 1 1 d . . .
H4 H -0.0628 0.3445 0.2758 0.036 Uiso 1 1 calc R . .
C5 C -0.0344(4) 0.3497(3) 0.1782(2) 0.0326(10) Uani 1 1 d . . .
H5 H -0.0991 0.3715 0.1634 0.039 Uiso 1 1 calc R . .
C6 C 0.0676(4) 0.3244(3) 0.0693(2) 0.0399(11) Uani 1 1 d . . .
H6 H 0.1433 0.3459 0.0621 0.048 Uiso 1 1 calc R . .
C7 C -0.0124(5) 0.3800(5) 0.0431(2) 0.0587(16) Uani 1 1 d . . .
H7A H -0.0873 0.3574 0.0463 0.088 Uiso 1 1 calc R . .
H7B H 0.0024 0.3808 -0.0022 0.088 Uiso 1 1 calc R . .
H7C H -0.0040 0.4375 0.0683 0.088 Uiso 1 1 calc R . .
C8 C 0.0534(5) 0.2323(4) 0.0332(3) 0.0594(15) Uani 1 1 d . . .
H8A H 0.1098 0.1989 0.0486 0.089 Uiso 1 1 calc R . .
H8B H 0.0606 0.2305 -0.0133 0.089 Uiso 1 1 calc R . .
H8C H -0.0191 0.2089 0.0411 0.089 Uiso 1 1 calc R . .
C9 C 0.1454(4) 0.2746(3) 0.3013(2) 0.0416(11) Uani 1 1 d . . .
H9 H 0.2244 0.2939 0.3034 0.050 Uiso 1 1 calc R . .
C10 C 0.0958(5) 0.3138(5) 0.3647(3) 0.0606(16) Uani 1 1 d . . .
H10A H 0.1028 0.3755 0.3703 0.091 Uiso 1 1 calc R . .
H10B H 0.1344 0.2956 0.4007 0.091 Uiso 1 1 calc R . .
H10C H 0.0183 0.2956 0.3641 0.091 Uiso 1 1 calc R . .
C11 C 0.1395(5) 0.1789(4) 0.2915(3) 0.0631(17) Uani 1 1 d . . .
H11A H 0.0628 0.1581 0.2887 0.095 Uiso 1 1 calc R . .
H11B H 0.1768 0.1610 0.3280 0.095 Uiso 1 1 calc R . .
H11C H 0.1751 0.1556 0.2514 0.095 Uiso 1 1 calc R . .
C12 C 0.2825(3) 0.4537(3) 0.1697(2) 0.0368(10) Uani 1 1 d . . .
H12 H 0.2914 0.4184 0.1290 0.044 Uiso 1 1 calc R . .
C13 C 0.3093(4) 0.4337(3) 0.2302(2) 0.0396(11) Uani 1 1 d . . .
H13 H 0.3394 0.3827 0.2369 0.047 Uiso 1 1 calc R . .
C14 C 0.2848(4) 0.5010(3) 0.2787(2) 0.0386(11) Uani 1 1 d . . .
C15 C 0.2410(4) 0.5629(3) 0.2475(2) 0.0363(10) Uani 1 1 d . . .
H15 H 0.2160 0.6155 0.2688 0.044 Uiso 1 1 calc R . .
C16 C 0.2400(3) 0.5350(3) 0.1796(2) 0.0357(10) Uani 1 1 d . . .
C17 C 0.2070(4) 0.5851(4) 0.1291(3) 0.0504(13) Uani 1 1 d . . .
H17 H 0.1266 0.5930 0.1319 0.060 Uiso 1 1 calc R . .
C18 C 0.2667(6) 0.6727(4) 0.1436(3) 0.0657(17) Uani 1 1 d . . .
H18A H 0.2536 0.7002 0.1880 0.099 Uiso 1 1 calc R . .
H18B H 0.2392 0.7074 0.1136 0.099 Uiso 1 1 calc R . .
H18C H 0.3454 0.6666 0.1382 0.099 Uiso 1 1 calc R . .
C19 C 0.2288(6) 0.5419(4) 0.0623(3) 0.0671(17) Uani 1 1 d . . .
H19A H 0.3076 0.5351 0.0581 0.101 Uiso 1 1 calc R . .
H19B H 0.2032 0.5760 0.0315 0.101 Uiso 1 1 calc R . .
H19C H 0.1901 0.4863 0.0533 0.101 Uiso 1 1 calc R . .
C20 C 0.3139(4) 0.5051(4) 0.3499(3) 0.0520(14) Uani 1 1 d . . .
H20 H 0.2961 0.4483 0.3605 0.062 Uiso 1 1 calc R . .
C21 C 0.2508(5) 0.5682(5) 0.3930(3) 0.0641(17) Uani 1 1 d . . .
H21A H 0.2747 0.6253 0.3878 0.096 Uiso 1 1 calc R . .
H21B H 0.2636 0.5624 0.4380 0.096 Uiso 1 1 calc R . .
H21C H 0.1726 0.5583 0.3815 0.096 Uiso 1 1 calc R . .
C22 C 0.4366(5) 0.5246(5) 0.3617(3) 0.0626(16) Uani 1 1 d . . .
H22A H 0.4558 0.5806 0.3523 0.094 Uiso 1 1 calc R . .
H22B H 0.4767 0.4819 0.3335 0.094 Uiso 1 1 calc R . .
H22C H 0.4561 0.5237 0.4070 0.094 Uiso 1 1 calc R . .
C23 C -0.2334(4) 0.4882(3) 0.2731(2) 0.0347(10) Uani 1 1 d . B .
H23 H -0.2103 0.4368 0.2488 0.042 Uiso 1 1 calc R . .
C24 C -0.2233(4) 0.5125(3) 0.3412(2) 0.0390(11) Uani 1 1 d . B .
C25 C -0.2667(4) 0.5918(4) 0.3569(2) 0.0420(11) Uani 1 1 d . B .
H25 H -0.2711 0.6238 0.3993 0.050 Uiso 1 1 calc R . .
C26 C -0.3032(4) 0.6169(3) 0.2998(2) 0.0409(11) Uani 1 1 d . B .
H26 H -0.3358 0.6687 0.2974 0.049 Uiso 1 1 calc R . .
C27 C -0.2834(4) 0.5526(3) 0.2470(2) 0.0380(11) Uani 1 1 d . B .
C28 C -0.3218(4) 0.5499(4) 0.1780(2) 0.0423(12) Uani 1 1 d . . .
H28 H -0.3148 0.6087 0.1693 0.051 Uiso 1 1 calc R . .
C29 C -0.4437(4) 0.5204(4) 0.1696(3) 0.0569(15) Uani 1 1 d . . .
H29A H -0.4528 0.4626 0.1776 0.085 Uiso 1 1 calc R . .
H29B H -0.4696 0.5219 0.1255 0.085 Uiso 1 1 calc R . .
H29C H -0.4863 0.5580 0.2004 0.085 Uiso 1 1 calc R . .
C30 C -0.2550(5) 0.4947(4) 0.1295(2) 0.0561(15) Uani 1 1 d . . .
H30A H -0.1774 0.5124 0.1369 0.084 Uiso 1 1 calc R . .
H30B H -0.2782 0.5002 0.0857 0.084 Uiso 1 1 calc R . .
H30C H -0.2659 0.4357 0.1344 0.084 Uiso 1 1 calc R . .
C31 C -0.1808(5) 0.4591(4) 0.3880(2) 0.0511(14) Uani 1 1 d . . .
H31 H -0.1409 0.4122 0.3623 0.061 Uiso 1 1 calc R A 1
C32A C -0.121(3) 0.493(2) 0.4328(13) 0.070(4) Uani 0.34(2) 1 d P B 1
H32A H -0.1035 0.4519 0.4601 0.105 Uiso 0.34(2) 1 calc PR B 1
H32B H -0.1566 0.5404 0.4584 0.105 Uiso 0.34(2) 1 calc PR B 1
H32C H -0.0527 0.5137 0.4161 0.105 Uiso 0.34(2) 1 calc PR B 1
C33A C -0.3023(17) 0.4150(14) 0.4115(9) 0.039(5) Uani 0.34(2) 1 d P B 1
H33A H -0.3445 0.3857 0.3731 0.059 Uiso 0.34(2) 1 calc PR B 1
H33B H -0.3452 0.4598 0.4352 0.059 Uiso 0.34(2) 1 calc PR B 1
H33C H -0.2855 0.3747 0.4394 0.059 Uiso 0.34(2) 1 calc PR B 1
C33B C -0.2479(16) 0.3861(10) 0.3910(8) 0.076(5) Uani 0.66(2) 1 d P B 2
H33D H -0.3227 0.4024 0.4007 0.114 Uiso 0.66(2) 1 calc PR B 2
H33E H -0.2192 0.3582 0.4250 0.114 Uiso 0.66(2) 1 calc PR B 2
H33F H -0.2483 0.3471 0.3493 0.114 Uiso 0.66(2) 1 calc PR B 2
C32B C -0.1485(15) 0.5122(10) 0.4576(8) 0.070(4) Uani 0.66(2) 1 d P B 2
H32D H -0.2131 0.5391 0.4768 0.105 Uiso 0.66(2) 1 calc PR B 2
H32E H -0.0918 0.5557 0.4538 0.105 Uiso 0.66(2) 1 calc PR B 2
H32F H -0.1206 0.4746 0.4851 0.105 Uiso 0.66(2) 1 calc PR B 2
C34 C 0.0109(4) 0.7179(3) 0.2706(2) 0.0351(10) Uani 1 1 d . B .
H34 H 0.0573 0.7056 0.2350 0.042 Uiso 1 1 calc R . .
C35 C 0.0370(4) 0.7099(3) 0.3346(2) 0.0364(10) Uani 1 1 d . B .
H35 H 0.1039 0.6912 0.3493 0.044 Uiso 1 1 calc R . .
C36 C -0.0522(4) 0.7342(3) 0.3732(2) 0.0389(11) Uani 1 1 d . B .
C37 C -0.1325(4) 0.7579(3) 0.3325(2) 0.0413(11) Uani 1 1 d . B .
H37 H -0.2016 0.7781 0.3458 0.050 Uiso 1 1 calc R . .
C38 C -0.0952(4) 0.7470(3) 0.2684(2) 0.0390(11) Uani 1 1 d . B .
C39 C -0.1560(4) 0.7709(4) 0.2115(3) 0.0504(13) Uani 1 1 d . . .
H39 H -0.2326 0.7463 0.2106 0.060 Uiso 1 1 calc R . .
C40 C -0.1622(6) 0.8682(4) 0.2233(4) 0.0726(19) Uani 1 1 d . . .
H40A H -0.1976 0.8875 0.2642 0.109 Uiso 1 1 calc R . .
H40B H -0.2049 0.8843 0.1879 0.109 Uiso 1 1 calc R . .
H40C H -0.0882 0.8945 0.2251 0.109 Uiso 1 1 calc R . .
C41 C -0.1067(5) 0.7348(5) 0.1472(3) 0.0627(17) Uani 1 1 d . . .
H41A H -0.0334 0.7609 0.1453 0.094 Uiso 1 1 calc R . .
H41B H -0.1531 0.7467 0.1117 0.094 Uiso 1 1 calc R . .
H41C H -0.1020 0.6736 0.1432 0.094 Uiso 1 1 calc R . .
C42 C -0.0582(4) 0.7412(4) 0.4459(2) 0.0481(13) Uani 1 1 d . . .
H42 H -0.1248 0.7077 0.4549 0.058 Uiso 1 1 calc R . .
C43 C -0.0698(5) 0.8340(4) 0.4790(3) 0.0615(16) Uani 1 1 d . . .
H43A H -0.0057 0.8683 0.4702 0.092 Uiso 1 1 calc R . .
H43B H -0.0750 0.8374 0.5257 0.092 Uiso 1 1 calc R . .
H43C H -0.1360 0.8553 0.4619 0.092 Uiso 1 1 calc R . .
C44 C 0.0406(5) 0.7058(4) 0.4741(2) 0.0553(14) Uani 1 1 d . . .
H44A H 0.0468 0.6468 0.4530 0.083 Uiso 1 1 calc R . .
H44B H 0.0322 0.7088 0.5206 0.083 Uiso 1 1 calc R . .
H44C H 0.1068 0.7389 0.4670 0.083 Uiso 1 1 calc R . .
C45 C 0.2435(4) 0.9211(3) 0.8959(2) 0.0345(10) Uani 1 1 d . . .
C46 C 0.3314(3) 0.9767(3) 0.8879(2) 0.0322(10) Uani 1 1 d . . .
H46 H 0.3320 1.0366 0.8981 0.039 Uiso 1 1 calc R . .
C47 C 0.4191(4) 0.9281(3) 0.8621(2) 0.0378(11) Uani 1 1 d . . .
H47 H 0.4885 0.9499 0.8520 0.045 Uiso 1 1 calc R . .
C48 C 0.3856(4) 0.8416(3) 0.8540(2) 0.0427(12) Uani 1 1 d . D .
C49 C 0.2774(4) 0.8387(3) 0.8748(2) 0.0423(11) Uani 1 1 d . . .
H49 H 0.2337 0.7885 0.8746 0.051 Uiso 1 1 calc R . .
C50 C 0.1288(4) 0.9433(4) 0.9171(2) 0.0443(12) Uani 1 1 d . . .
H50 H 0.1098 0.9114 0.9521 0.053 Uiso 1 1 calc R . .
C51 C 0.1228(4) 1.0367(4) 0.9445(3) 0.0585(16) Uani 1 1 d . . .
H51A H 0.1769 1.0532 0.9802 0.088 Uiso 1 1 calc R . .
H51B H 0.0494 1.0479 0.9605 0.088 Uiso 1 1 calc R . .
H51C H 0.1381 1.0693 0.9106 0.088 Uiso 1 1 calc R . .
C52 C 0.0460(4) 0.9151(4) 0.8610(3) 0.0518(13) Uani 1 1 d . . .
H52A H -0.0281 0.9245 0.8763 0.078 Uiso 1 1 calc R . .
H52B H 0.0526 0.8548 0.8436 0.078 Uiso 1 1 calc R . .
H52C H 0.0604 0.9477 0.8270 0.078 Uiso 1 1 calc R . .
C53 C 0.4491(6) 0.7677(4) 0.8240(3) 0.0642(18) Uani 1 1 d D . .
H53 H 0.4533 0.7267 0.8541 0.077 Uiso 1 1 calc R C 1
C54 C 0.3978(5) 0.7237(4) 0.7596(2) 0.0533(14) Uani 1 1 d . D .
H54A H 0.3202 0.7100 0.7649 0.080 Uiso 1 1 calc R . .
H54B H 0.4352 0.6716 0.7443 0.080 Uiso 1 1 calc R . .
H54C H 0.4050 0.7611 0.7281 0.080 Uiso 1 1 calc R . .
C55A C 0.5690(7) 0.7998(10) 0.8099(8) 0.095(6) Uani 0.79(3) 1 d P D 1
H55A H 0.5647 0.8406 0.7809 0.143 Uiso 0.79(3) 1 calc PR D 1
H55B H 0.6099 0.7516 0.7895 0.143 Uiso 0.79(3) 1 calc PR D 1
H55C H 0.6064 0.8269 0.8506 0.143 Uiso 0.79(3) 1 calc PR D 1
C55B C 0.5716(10) 0.771(2) 0.8382(17) 0.0533(14) Uani 0.21(3) 1 d PD D 2
H55D H 0.6086 0.8069 0.8116 0.080 Uiso 0.21(3) 1 calc PR D 2
H55E H 0.5984 0.7141 0.8281 0.080 Uiso 0.21(3) 1 calc PR D 2
H55F H 0.5869 0.7949 0.8840 0.080 Uiso 0.21(3) 1 calc PR D 2
C56 C 0.3172(4) 0.8751(3) 1.0662(2) 0.0467(13) Uani 1 1 d D . .
C57 C 0.2737(5) 0.8130(4) 1.0163(3) 0.070(2) Uani 1 1 d D E .
H57 H 0.1989 0.8063 1.0023 0.084 Uiso 1 1 calc R . .
C58 C 0.3544(8) 0.7630(4) 0.9905(3) 0.086(3) Uani 1 1 d D . .
H58 H 0.3447 0.7158 0.9561 0.103 Uiso 1 1 calc R E .
C59 C 0.4541(5) 0.7925(4) 1.0228(3) 0.0648(19) Uani 1 1 d D E .
C60 C 0.4294(4) 0.8622(4) 1.0691(2) 0.0446(12) Uani 1 1 d D E .
H60 H 0.4811 0.8960 1.0983 0.054 Uiso 1 1 calc R . .
C61A C 0.2275(10) 0.9266(6) 1.0973(5) 0.045(3) Uani 0.547(16) 1 d PD E 1
H61A H 0.1725 0.9351 1.0635 0.055 Uiso 0.547(16) 1 calc PR E 1
C62A C 0.2802(10) 1.0117(9) 1.1299(6) 0.060(4) Uani 0.547(16) 1 d PD E 1
H62A H 0.3306 1.0036 1.1648 0.089 Uiso 0.547(16) 1 calc PR E 1
H62B H 0.2233 1.0493 1.1477 0.089 Uiso 0.547(16) 1 calc PR E 1
H62C H 0.3207 1.0369 1.0981 0.089 Uiso 0.547(16) 1 calc PR E 1
C63A C 0.1719(15) 0.8819(13) 1.1464(9) 0.073(5) Uani 0.547(16) 1 d P E 1
H63A H 0.1411 0.8265 1.1245 0.109 Uiso 0.547(16) 1 calc PR E 1
H63B H 0.1131 0.9159 1.1663 0.109 Uiso 0.547(16) 1 calc PR E 1
H63C H 0.2256 0.8745 1.1798 0.109 Uiso 0.547(16) 1 calc PR E 1
C63B C 0.2094(19) 0.9081(13) 1.1719(8) 0.060(5) Uani 0.453(16) 1 d P E 2
H63D H 0.2018 0.9496 1.2117 0.090 Uiso 0.453(16) 1 calc PR E 2
H63E H 0.2410 0.8574 1.1825 0.090 Uiso 0.453(16) 1 calc PR E 2
H63F H 0.1373 0.8931 1.1506 0.090 Uiso 0.453(16) 1 calc PR E 2
C62B C 0.2289(13) 1.0166(9) 1.1000(7) 0.052(4) Uani 0.453(16) 1 d PD E 2
H62D H 0.1590 0.9942 1.0785 0.079 Uiso 0.453(16) 1 calc PR E 2
H62E H 0.2760 1.0375 1.0689 0.079 Uiso 0.453(16) 1 calc PR E 2
H62F H 0.2158 1.0629 1.1357 0.079 Uiso 0.453(16) 1 calc PR E 2
C61B C 0.2850(10) 0.9463(8) 1.1262(6) 0.036(3) Uani 0.453(16) 1 d PD E 2
H61B H 0.3533 0.9707 1.1509 0.043 Uiso 0.453(16) 1 calc PR E 2
C64B C 0.5383(6) 0.7318(5) 0.9973(4) 0.0396(16) Uani 0.557(6) 1 d PD E 1
H64B H 0.5300 0.7152 0.9492 0.048 Uiso 0.557(6) 1 calc PR E 1
C65B C 0.6445(8) 0.7835(7) 1.0163(6) 0.0560(16) Uani 0.557(6) 1 d PD E 1
H65A H 0.6474 0.8321 0.9944 0.084 Uiso 0.557(6) 1 calc PR E 1
H65B H 0.7064 0.7484 1.0036 0.084 Uiso 0.557(6) 1 calc PR E 1
H65C H 0.6483 0.8036 1.0632 0.084 Uiso 0.557(6) 1 calc PR E 1
C66B C 0.5347(9) 0.6533(6) 1.0287(5) 0.0560(16) Uani 0.557(6) 1 d PD E 1
H66A H 0.5328 0.6707 1.0758 0.084 Uiso 0.557(6) 1 calc PR E 1
H66B H 0.6000 0.6214 1.0176 0.084 Uiso 0.557(6) 1 calc PR E 1
H66C H 0.4692 0.6177 1.0129 0.084 Uiso 0.557(6) 1 calc PR E 1
C64A C 0.5793(8) 0.7755(7) 1.0324(5) 0.0396(16) Uani 0.443(6) 1 d PD E 2
H64A H 0.6142 0.8211 1.0664 0.048 Uiso 0.443(6) 1 calc PR E 2
C65A C 0.6412(11) 0.7697(9) 0.9707(7) 0.0560(16) Uani 0.443(6) 1 d P E 2
H65D H 0.6031 0.7284 0.9364 0.084 Uiso 0.443(6) 1 calc PR E 2
H65E H 0.7153 0.7518 0.9777 0.084 Uiso 0.443(6) 1 calc PR E 2
H65F H 0.6454 0.8251 0.9579 0.084 Uiso 0.443(6) 1 calc PR E 2
C66A C 0.5863(12) 0.6878(9) 1.0545(7) 0.0560(16) Uani 0.443(6) 1 d P E 2
H66D H 0.5601 0.6424 1.0191 0.084 Uiso 0.443(6) 1 calc PR E 2
H66E H 0.5408 0.6871 1.0920 0.084 Uiso 0.443(6) 1 calc PR E 2
H66F H 0.6624 0.6792 1.0662 0.084 Uiso 0.443(6) 1 calc PR E 2
C67 C 0.3026(4) 0.0263(3) 0.3818(3) 0.0484(13) Uani 1 1 d . . .
C68 C 0.3303(4) 0.0878(4) 0.4378(2) 0.0474(13) Uani 1 1 d . . .
H68 H 0.3024 0.0875 0.4794 0.057 Uiso 1 1 calc R . .
C69 C 0.4062(4) 0.1503(3) 0.4226(3) 0.0496(13) Uani 1 1 d . . .
C70 C 0.4237(4) 0.1262(4) 0.3570(3) 0.0540(15) Uani 1 1 d . . .
H70 H 0.4708 0.1555 0.3326 0.065 Uiso 1 1 calc R . .
C71 C 0.3606(4) 0.0517(4) 0.3326(2) 0.0494(13) Uani 1 1 d . . .
H71 H 0.3581 0.0231 0.2889 0.059 Uiso 1 1 calc R . .
C72 C 0.2223(5) -0.0511(4) 0.3677(3) 0.0624(16) Uani 1 1 d . . .
H72 H 0.2479 -0.0908 0.3294 0.075 Uiso 1 1 calc R . .
C73 C 0.2170(5) -0.0955(5) 0.4219(3) 0.0729(19) Uani 1 1 d . . .
H73A H 0.2907 -0.1098 0.4337 0.109 Uiso 1 1 calc R . .
H73B H 0.1706 -0.1474 0.4095 0.109 Uiso 1 1 calc R . .
H73C H 0.1860 -0.0592 0.4589 0.109 Uiso 1 1 calc R . .
C74 C 0.1076(4) -0.0245(4) 0.3511(4) 0.0713(19) Uani 1 1 d . . .
H74A H 0.0553 -0.0732 0.3470 0.107 Uiso 1 1 calc R . .
H74B H 0.1089 -0.0040 0.3101 0.107 Uiso 1 1 calc R . .
H74C H 0.0854 0.0206 0.3855 0.107 Uiso 1 1 calc R . .
C75 C 0.4417(6) 0.2273(4) 0.4735(5) 0.094(3) Uani 1 1 d D . .
H75 H 0.4153 0.2185 0.5164 0.113 Uiso 1 1 calc R . .
C76 C 0.3838(10) 0.3029(5) 0.4542(8) 0.202(6) Uani 1 1 d D . .
H76A H 0.3045 0.2939 0.4567 0.303 Uiso 1 1 calc R . .
H76B H 0.4020 0.3076 0.4100 0.303 Uiso 1 1 calc R . .
H76C H 0.4084 0.3551 0.4838 0.303 Uiso 1 1 calc R . .
C77 C 0.5578(7) 0.2519(6) 0.4801(8) 0.202(6) Uani 1 1 d D . .
H77D H 0.5699 0.3018 0.5144 0.303 Uiso 1 1 calc R . .
H77E H 0.5832 0.2651 0.4392 0.303 Uiso 1 1 calc R . .
H77F H 0.5986 0.2053 0.4911 0.303 Uiso 1 1 calc R . .
C78 C 0.5851(4) -0.0146(3) 0.3070(2) 0.0391(11) Uani 1 1 d . . .
H78 H 0.5597 0.0051 0.2698 0.047 Uiso 1 1 calc R . .
C79 C 0.5494(4) -0.0923(3) 0.3239(2) 0.0405(11) Uani 1 1 d . . .
C80 C 0.6093(4) -0.0965(3) 0.3811(2) 0.0418(11) Uani 1 1 d . . .
H80 H 0.6043 -0.1418 0.4042 0.050 Uiso 1 1 calc R . .
C81 C 0.6780(4) -0.0227(3) 0.3987(2) 0.0391(11) Uani 1 1 d . . .
H81 H 0.7263 -0.0100 0.4355 0.047 Uiso 1 1 calc R . .
C82 C 0.6629(4) 0.0291(3) 0.3526(2) 0.0373(11) Uani 1 1 d . . .
C83 C 0.4736(4) -0.1591(4) 0.2839(3) 0.0502(13) Uani 1 1 d . . .
H83 H 0.4078 -0.1307 0.2711 0.060 Uiso 1 1 calc R . .
C84 C 0.4349(6) -0.2262(4) 0.3206(3) 0.075(2) Uani 1 1 d . . .
H84A H 0.4982 -0.2519 0.3370 0.112 Uiso 1 1 calc R . .
H84B H 0.3896 -0.2698 0.2917 0.112 Uiso 1 1 calc R . .
H84C H 0.3916 -0.2006 0.3569 0.112 Uiso 1 1 calc R . .
C85 C 0.5286(5) -0.1989(4) 0.2222(3) 0.0568(14) Uani 1 1 d . . .
H85A H 0.5920 -0.2290 0.2334 0.085 Uiso 1 1 calc R . .
H85B H 0.5527 -0.1546 0.1988 0.085 Uiso 1 1 calc R . .
H85C H 0.4765 -0.2387 0.1948 0.085 Uiso 1 1 calc R . .
C86 C 0.7266(4) 0.1109(4) 0.3480(2) 0.0480(13) Uani 1 1 d . . .
H86 H 0.6721 0.1544 0.3447 0.058 Uiso 1 1 calc R . .
C87 C 0.7980(7) 0.1430(5) 0.4071(3) 0.084(2) Uani 1 1 d . . .
H87A H 0.7548 0.1445 0.4457 0.126 Uiso 1 1 calc R . .
H87B H 0.8277 0.2000 0.4056 0.126 Uiso 1 1 calc R . .
H87C H 0.8583 0.1053 0.4085 0.126 Uiso 1 1 calc R . .
C88 C 0.7932(5) 0.1010(4) 0.2877(2) 0.0502(13) Uani 1 1 d . . .
H88A H 0.8244 0.1564 0.2828 0.075 Uiso 1 1 calc R . .
H88B H 0.7460 0.0772 0.2499 0.075 Uiso 1 1 calc R . .
H88C H 0.8524 0.0631 0.2915 0.075 Uiso 1 1 calc R . .
N1 N -0.0076(3) 0.5328(2) 0.23215(18) 0.0335(8) Uani 1 1 d . B .
N2 N 0.0140(3) 0.5216(2) 0.28693(19) 0.0359(9) Uani 1 1 d . B .
N3 N 0.5374(3) 0.9791(3) 0.98896(18) 0.0406(9) Uani 1 1 d . . .
N4 N 0.4712(3) -0.0321(3) 0.49191(19) 0.0414(9) Uani 1 1 d . . .
Ti1 Ti 0.11638(6) 0.44236(5) 0.22372(4) 0.0303(2) Uani 1 1 d . . .
Ti2 Ti -0.11125(6) 0.61124(5) 0.29555(4) 0.0319(2) Uani 1 1 d . . .
Ti3 Ti 0.39043(7) 0.89893(5) 0.96675(4) 0.0360(2) Uani 1 1 d . . .
Ti4 Ti 0.49353(6) 0.01823(6) 0.40555(4) 0.0359(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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 C5 106.4(4) . .
C2 C1 C6 126.3(4) . .
C5 C1 C6 127.0(4) . .
C2 C1 Ti1 72.3(3) . .
C5 C1 Ti1 72.9(3) . .
C6 C1 Ti1 125.1(3) . .
C1 C2 C3 109.7(4) . .
C1 C2 Ti1 73.1(3) . .
C3 C2 Ti1 72.3(3) . .
C4 C3 C2 106.6(4) . .
C4 C3 C9 127.2(4) . .
C2 C3 C9 126.0(4) . .
C4 C3 Ti1 73.6(3) . .
C2 C3 Ti1 72.8(3) . .
C9 C3 Ti1 123.3(3) . .
C3 C4 C5 108.6(4) . .
C3 C4 Ti1 72.0(3) . .
C5 C4 Ti1 72.7(3) . .
C4 C5 C1 108.7(4) . .
C4 C5 Ti1 72.9(3) . .
C1 C5 Ti1 72.6(3) . .
C1 C6 C7 112.7(4) . .
C1 C6 C8 109.1(4) . .
C7 C6 C8 111.2(5) . .
C3 C9 C11 110.4(4) . .
C3 C9 C10 111.5(4) . .
C11 C9 C10 111.4(5) . .
C13 C12 C16 108.6(4) . .
C13 C12 Ti1 72.9(3) . .
C16 C12 Ti1 73.9(3) . .
C14 C13 C12 109.1(4) . .
C14 C13 Ti1 74.2(3) . .
C12 C13 Ti1 72.7(3) . .
C13 C14 C15 106.6(4) . .
C13 C14 C20 123.5(5) . .
C15 C14 C20 129.6(5) . .
C13 C14 Ti1 71.8(3) . .
C15 C14 Ti1 72.1(3) . .
C20 C14 Ti1 126.0(3) . .
C14 C15 C16 109.8(4) . .
C14 C15 Ti1 73.6(3) . .
C16 C15 Ti1 73.4(3) . .
C12 C16 C15 105.8(4) . .
C12 C16 C17 127.7(5) . .
C15 C16 C17 126.4(5) . .
C12 C16 Ti1 71.6(3) . .
C15 C16 Ti1 72.2(3) . .
C17 C16 Ti1 123.9(3) . .
C19 C17 C16 112.9(5) . .
C19 C17 C18 109.9(5) . .
C16 C17 C18 109.6(4) . .
C21 C20 C14 112.5(4) . .
C21 C20 C22 110.7(5) . .
C14 C20 C22 109.5(4) . .
C24 C23 C27 109.4(4) . .
C24 C23 Ti2 73.2(3) . .
C27 C23 Ti2 72.7(3) . .
C25 C24 C23 106.6(4) . .
C25 C24 C31 127.0(4) . .
C23 C24 C31 126.3(5) . .
C25 C24 Ti2 71.6(3) . .
C23 C24 Ti2 72.6(3) . .
C31 C24 Ti2 124.2(4) . .
C24 C25 C26 109.2(4) . .
C24 C25 Ti2 74.5(3) . .
C26 C25 Ti2 72.3(3) . .
C27 C26 C25 108.6(4) . .
C27 C26 Ti2 74.2(3) . .
C25 C26 Ti2 73.1(3) . .
C26 C27 C23 106.2(4) . .
C26 C27 C28 125.6(4) . .
C23 C27 C28 127.8(5) . .
C26 C27 Ti2 71.4(3) . .
C23 C27 Ti2 72.9(3) . .
C28 C27 Ti2 126.4(3) . .
C27 C28 C30 113.1(4) . .
C27 C28 C29 109.6(4) . .
C30 C28 C29 110.5(5) . .
C32A C31 C33B 122.1(15) . .
C32A C31 C24 118.6(15) . .
C33B C31 C24 114.4(7) . .
C33B C31 C32B 112.2(8) . .
C24 C31 C32B 113.4(7) . .
C32A C31 C33A 114.0(18) . .
C24 C31 C33A 101.5(7) . .
C32B C31 C33A 94.9(9) . .
C38 C34 C35 108.5(4) . .
C38 C34 Ti2 72.6(3) . .
C35 C34 Ti2 73.3(3) . .
C36 C35 C34 108.8(4) . .
C36 C35 Ti2 73.4(3) . .
C34 C35 Ti2 72.2(3) . .
C37 C36 C35 106.7(4) . .
C37 C36 C42 125.8(4) . .
C35 C36 C42 127.2(5) . .
C37 C36 Ti2 72.2(3) . .
C35 C36 Ti2 72.5(3) . .
C42 C36 Ti2 124.4(3) . .
C36 C37 C38 109.7(4) . .
C36 C37 Ti2 73.7(3) . .
C38 C37 Ti2 72.2(3) . .
C34 C38 C37 106.3(4) . .
C34 C38 C39 128.1(4) . .
C37 C38 C39 125.4(4) . .
C34 C38 Ti2 72.9(3) . .
C37 C38 Ti2 73.0(3) . .
C39 C38 Ti2 123.5(4) . .
C38 C39 C41 112.5(4) . .
C38 C39 C40 108.7(5) . .
C41 C39 C40 113.1(5) . .
C44 C42 C36 111.8(4) . .
C44 C42 C43 110.2(5) . .
C36 C42 C43 110.4(5) . .
C46 C45 C49 107.0(4) . .
C46 C45 C50 127.8(4) . .
C49 C45 C50 125.0(5) . .
C46 C45 Ti3 72.4(2) . .
C49 C45 Ti3 72.4(3) . .
C50 C45 Ti3 124.7(3) . .
C45 C46 C47 108.3(4) . .
C45 C46 Ti3 73.4(3) . .
C47 C46 Ti3 72.3(2) . .
C48 C47 C46 108.4(4) . .
C48 C47 Ti3 73.2(3) . .
C46 C47 Ti3 72.9(2) . .
C49 C48 C47 106.3(4) . .
C49 C48 C53 126.6(5) . .
C47 C48 C53 126.9(5) . .
C49 C48 Ti3 72.7(3) . .
C47 C48 Ti3 72.2(3) . .
C53 C48 Ti3 124.0(3) . .
C48 C49 C45 110.0(5) . .
C48 C49 Ti3 72.9(3) . .
C45 C49 Ti3 73.3(3) . .
C51 C50 C45 111.7(4) . .
C51 C50 C52 111.1(5) . .
C45 C50 C52 110.3(4) . .
C48 C53 C54 111.6(4) . .
C48 C53 C55B 118.3(14) . .
C54 C53 C55B 122.2(14) . .
C48 C53 C55A 109.6(6) . .
C54 C53 C55A 106.6(7) . .
C57 C56 C60 105.6(5) . .
C57 C56 C61A 109.7(7) . .
C60 C56 C61A 144.6(7) . .
C57 C56 C61B 143.2(7) . .
C60 C56 C61B 110.4(7) . .
C57 C56 Ti3 71.2(3) . .
C60 C56 Ti3 72.7(3) . .
C61A C56 Ti3 121.1(5) . .
C61B C56 Ti3 126.6(5) . .
C58 C57 C56 109.7(5) . .
C58 C57 Ti3 73.9(4) . .
C56 C57 Ti3 74.7(3) . .
C57 C58 C59 109.1(5) . .
C57 C58 Ti3 72.4(3) . .
C59 C58 Ti3 74.5(4) . .
C60 C59 C58 105.5(5) . .
C60 C59 C64B 146.7(7) . .
C58 C59 C64B 107.4(7) . .
C60 C59 C64A 108.1(7) . .
C58 C59 C64A 146.1(8) . .
C60 C59 Ti3 72.3(3) . .
C58 C59 Ti3 71.3(3) . .
C64B C59 Ti3 123.5(4) . .
C64A C59 Ti3 123.6(5) . .
C59 C60 C56 110.1(5) . .
C59 C60 Ti3 73.9(3) . .
C56 C60 Ti3 73.2(3) . .
C56 C61A C63A 110.0(9) . .
C56 C61A C62A 106.8(10) . .
C63A C61A C62A 111.0(11) . .
C62B C61B C63B 110.6(12) . .
C62B C61B C56 108.8(9) . .
C63B C61B C56 111.0(11) . .
C59 C64B C65B 102.5(7) . .
C59 C64B C66B 112.3(7) . .
C65B C64B C66B 110.2(8) . .
C65A C64A C66A 107.1(9) . .
C65A C64A C59 112.7(8) . .
C66A C64A C59 108.0(9) . .
C71 C67 C68 105.5(5) . .
C71 C67 C72 120.6(5) . .
C68 C67 C72 133.7(5) . .
C71 C67 Ti4 71.8(3) . .
C68 C67 Ti4 72.6(3) . .
C72 C67 Ti4 123.4(4) . .
C67 C68 C69 110.1(5) . .
C67 C68 Ti4 72.9(3) . .
C69 C68 Ti4 73.1(3) . .
C70 C69 C68 105.4(5) . .
C70 C69 C75 134.1(6) . .
C68 C69 C75 120.3(6) . .
C70 C69 Ti4 71.4(3) . .
C68 C69 Ti4 72.3(3) . .
C75 C69 Ti4 125.2(4) . .
C69 C70 C71 109.2(5) . .
C69 C70 Ti4 74.6(3) . .
C71 C70 Ti4 72.7(3) . .
C67 C71 C70 109.7(5) . .
C67 C71 Ti4 74.4(3) . .
C70 C71 Ti4 72.6(3) . .
C73 C72 C67 112.0(5) . .
C73 C72 C74 109.8(6) . .
C67 C72 C74 110.2(5) . .
C77 C75 C69 117.5(8) . .
C77 C75 C76 106.2(8) . .
C69 C75 C76 106.2(6) . .
C82 C78 C79 111.0(4) . .
C82 C78 Ti4 73.8(3) . .
C79 C78 Ti4 72.8(3) . .
C80 C79 C78 105.2(4) . .
C80 C79 C83 128.4(5) . .
C78 C79 C83 126.1(5) . .
C80 C79 Ti4 72.6(3) . .
C78 C79 Ti4 72.4(3) . .
C83 C79 Ti4 124.9(3) . .
C79 C80 C81 109.1(4) . .
C79 C80 Ti4 72.9(3) . .
C81 C80 Ti4 73.1(3) . .
C82 C81 C80 108.8(4) . .
C82 C81 Ti4 73.4(3) . .
C80 C81 Ti4 72.3(3) . .
C78 C82 C81 105.9(4) . .
C78 C82 C86 126.1(4) . .
C81 C82 C86 127.6(4) . .
C78 C82 Ti4 71.9(3) . .
C81 C82 Ti4 72.3(3) . .
C86 C82 Ti4 125.8(3) . .
C79 C83 C84 112.8(5) . .
C79 C83 C85 110.1(4) . .
C84 C83 C85 110.5(5) . .
C87 C86 C88 110.6(5) . .
C87 C86 C82 112.0(5) . .
C88 C86 C82 111.5(4) . .
N2 N1 Ti1 73.3(2) . .
N2 N1 Ti2 73.3(2) . .
Ti1 N1 Ti2 146.61(19) . .
N1 N2 Ti1 73.4(2) . .
N1 N2 Ti2 73.5(2) . .
Ti1 N2 Ti2 146.9(2) . .
N3 N3 Ti3 73.7(4) 2_677 2_677
N3 N3 Ti3 73.6(4) 2_677 .
Ti3 N3 Ti3 147.3(2) 2_677 .
N4 N4 Ti4 74.3(4) 2_656 .
N4 N4 Ti4 72.9(4) 2_656 2_656
Ti4 N4 Ti4 147.2(2) . 2_656
N2 Ti1 N1 33.29(14) . .
N2 Ti1 C3 107.58(15) . .
N1 Ti1 C3 124.65(15) . .
N2 Ti1 C12 138.81(16) . .
N1 Ti1 C12 124.76(16) . .
C3 Ti1 C12 109.15(16) . .
N2 Ti1 C13 128.66(17) . .
N1 Ti1 C13 141.30(17) . .
C3 Ti1 C13 90.79(16) . .
C12 Ti1 C13 34.45(16) . .
N2 Ti1 C2 139.07(16) . .
N1 Ti1 C2 138.32(16) . .
C3 Ti1 C2 34.85(16) . .
C12 Ti1 C2 81.79(17) . .
C13 Ti1 C2 79.39(17) . .
N2 Ti1 C1 126.55(16) . .
N1 Ti1 C1 107.70(15) . .
C3 Ti1 C1 58.35(16) . .
C12 Ti1 C1 89.02(16) . .
C13 Ti1 C1 104.11(17) . .
C2 Ti1 C1 34.57(16) . .
N2 Ti1 C15 82.95(16) . .
N1 Ti1 C15 84.89(16) . .
C3 Ti1 C15 140.94(16) . .
C12 Ti1 C15 56.67(16) . .
C13 Ti1 C15 56.42(17) . .
C2 Ti1 C15 134.69(16) . .
C1 Ti1 C15 142.92(16) . .
N2 Ti1 C5 92.53(15) . .
N1 Ti1 C5 81.56(15) . .
C3 Ti1 C5 57.62(15) . .
C12 Ti1 C5 122.85(16) . .
C13 Ti1 C5 135.76(17) . .
C2 Ti1 C5 56.83(15) . .
C1 Ti1 C5 34.54(15) . .
C15 Ti1 C5 161.36(16) . .
N2 Ti1 C4 82.40(15) . .
N1 Ti1 C4 90.86(15) . .
C3 Ti1 C4 34.46(15) . .
C12 Ti1 C4 138.65(16) . .
C13 Ti1 C4 125.17(16) . .
C2 Ti1 C4 56.87(15) . .
C1 Ti1 C4 57.57(15) . .
C15 Ti1 C4 159.21(16) . .
C5 Ti1 C4 34.39(15) . .
N2 Ti1 C16 106.46(16) . .
N1 Ti1 C16 91.33(15) . .
C3 Ti1 C16 143.56(16) . .
C12 Ti1 C16 34.47(16) . .
C13 Ti1 C16 57.32(16) . .
C2 Ti1 C16 114.31(17) . .
C1 Ti1 C16 109.03(16) . .
C15 Ti1 C16 34.41(16) . .
C5 Ti1 C16 133.00(15) . .
C4 Ti1 C16 166.37(16) . .
N2 Ti1 C14 94.88(16) . .
N1 Ti1 C14 111.96(16) . .
C3 Ti1 C14 106.67(16) . .
C12 Ti1 C14 57.04(16) . .
C13 Ti1 C14 33.93(18) . .
C2 Ti1 C14 109.55(17) . .
C1 Ti1 C14 137.97(17) . .
C15 Ti1 C14 34.27(16) . .
C5 Ti1 C14 164.14(16) . .
C4 Ti1 C14 133.25(15) . .
C16 Ti1 C14 57.56(15) . .
N2 Ti2 N1 33.22(14) . .
N2 Ti2 C26 140.47(17) . .
N1 Ti2 C26 132.16(17) . .
N2 Ti2 C38 125.68(16) . .
N1 Ti2 C38 106.46(16) . .
C26 Ti2 C38 91.47(17) . .
N2 Ti2 C25 119.82(17) . .
N1 Ti2 C25 136.99(17) . .
C26 Ti2 C25 34.62(17) . .
C38 Ti2 C25 113.16(18) . .
N2 Ti2 C34 91.97(16) . .
N1 Ti2 C34 81.16(16) . .
C26 Ti2 C34 125.96(17) . .
C38 Ti2 C34 34.49(16) . .
C25 Ti2 C34 141.85(18) . .
N2 Ti2 C37 139.67(16) . .
N1 Ti2 C37 137.82(16) . .
C26 Ti2 C37 78.23(18) . .
C38 Ti2 C37 34.83(17) . .
C25 Ti2 C37 85.09(18) . .
C34 Ti2 C37 56.85(16) . .
N2 Ti2 C35 83.35(16) . .
N1 Ti2 C35 91.97(15) . .
C26 Ti2 C35 133.62(18) . .
C38 Ti2 C35 57.43(17) . .
C25 Ti2 C35 123.08(17) . .
C34 Ti2 C35 34.47(16) . .
C37 Ti2 C35 56.38(16) . .
N2 Ti2 C36 109.34(16) . .
N1 Ti2 C36 125.74(16) . .
C26 Ti2 C36 101.52(18) . .
C38 Ti2 C36 57.89(17) . .
C25 Ti2 C36 90.33(18) . .
C34 Ti2 C36 57.32(16) . .
C37 Ti2 C36 34.10(17) . .
C35 Ti2 C36 34.15(16) . .
N2 Ti2 C27 113.28(17) . .
N1 Ti2 C27 97.72(16) . .
C26 Ti2 C27 34.43(18) . .
C38 Ti2 C27 104.25(17) . .
C25 Ti2 C27 57.33(16) . .
C34 Ti2 C27 131.62(16) . .
C37 Ti2 C27 106.85(17) . .
C35 Ti2 C27 161.26(17) . .
C36 Ti2 C27 135.39(17) . .
N2 Ti2 C23 84.23(16) . .
N1 Ti2 C23 82.94(15) . .
C26 Ti2 C23 56.71(17) . .
C38 Ti2 C23 138.44(16) . .
C25 Ti2 C23 56.37(17) . .
C34 Ti2 C23 156.21(16) . .
C37 Ti2 C23 134.78(16) . .
C35 Ti2 C23 164.13(16) . .
C36 Ti2 C23 145.72(16) . .
C27 Ti2 C23 34.40(16) . .
N2 Ti2 C24 87.72(16) . .
N1 Ti2 C24 103.98(16) . .
C26 Ti2 C24 57.21(17) . .
C38 Ti2 C24 146.50(17) . .
C25 Ti2 C24 33.90(18) . .
C34 Ti2 C24 169.34(16) . .
C37 Ti2 C24 118.08(17) . .
C35 Ti2 C24 135.09(16) . .
C36 Ti2 C24 112.83(17) . .
C27 Ti2 C24 57.61(16) . .
C23 Ti2 C24 34.30(16) . .
N3 Ti3 N3 32.7(2) 2_677 .
N3 Ti3 C57 126.0(2) 2_677 .
N3 Ti3 C57 139.47(17) . .
N3 Ti3 C58 140.24(19) 2_677 .
N3 Ti3 C58 128.0(2) . .
C57 Ti3 C58 33.7(3) . .
N3 Ti3 C47 91.18(16) 2_677 .
N3 Ti3 C47 81.74(16) . .
C57 Ti3 C47 138.40(19) . .
C58 Ti3 C47 125.1(2) . .
N3 Ti3 C46 81.73(15) 2_677 .
N3 Ti3 C46 91.59(15) . .
C57 Ti3 C46 124.03(18) . .
C58 Ti3 C46 137.0(2) . .
C47 Ti3 C46 34.74(16) . .
N3 Ti3 C49 138.34(16) 2_677 .
N3 Ti3 C49 138.45(16) . .
C57 Ti3 C49 81.66(19) . .
C58 Ti3 C49 80.7(2) . .
C47 Ti3 C49 56.81(18) . .
C46 Ti3 C49 56.69(17) . .
N3 Ti3 C48 125.28(17) 2_677 .
N3 Ti3 C48 107.87(17) . .
C57 Ti3 C48 107.7(2) . .
C58 Ti3 C48 90.7(2) . .
C47 Ti3 C48 34.66(18) . .
C46 Ti3 C48 57.72(17) . .
C49 Ti3 C48 34.37(18) . .
N3 Ti3 C60 84.37(17) 2_677 .
N3 Ti3 C60 83.84(16) . .
C57 Ti3 C60 56.03(18) . .
C58 Ti3 C60 55.9(2) . .
C47 Ti3 C60 159.56(17) . .
C46 Ti3 C60 160.61(18) . .
C49 Ti3 C60 134.95(18) . .
C48 Ti3 C60 141.52(19) . .
N3 Ti3 C56 92.49(17) 2_677 .
N3 Ti3 C56 108.09(16) . .
C57 Ti3 C56 34.09(15) . .
C58 Ti3 C56 56.5(2) . .
C47 Ti3 C56 166.33(17) . .
C46 Ti3 C56 133.18(16) . .
C49 Ti3 C56 113.24(19) . .
C48 Ti3 C56 141.74(19) . .
C60 Ti3 C56 34.10(15) . .
N3 Ti3 C45 107.79(16) 2_677 .
N3 Ti3 C45 125.31(16) . .
C57 Ti3 C45 90.36(18) . .
C58 Ti3 C45 105.9(2) . .
C47 Ti3 C45 57.38(16) . .
C46 Ti3 C45 34.21(16) . .
C49 Ti3 C45 34.30(17) . .
C48 Ti3 C45 57.73(16) . .
C60 Ti3 C45 142.82(16) . .
C56 Ti3 C45 108.99(17) . .
N3 Ti3 C59 109.9(2) 2_677 .
N3 Ti3 C59 94.1(2) . .
C57 Ti3 C59 56.6(2) . .
C58 Ti3 C59 34.21(19) . .
C47 Ti3 C59 133.26(18) . .
C46 Ti3 C59 165.4(2) . .
C49 Ti3 C59 111.5(2) . .
C48 Ti3 C59 107.7(2) . .
C60 Ti3 C59 33.9(2) . .
C56 Ti3 C59 57.07(17) . .
C45 Ti3 C59 140.1(2) . .
N4 Ti4 N4 32.8(2) . 2_656
N4 Ti4 C70 138.07(18) . .
N4 Ti4 C70 123.5(2) 2_656 .
N4 Ti4 C71 129.17(18) . .
N4 Ti4 C71 140.71(17) 2_656 .
C70 Ti4 C71 34.6(2) . .
N4 Ti4 C78 138.75(17) . .
N4 Ti4 C78 138.99(15) 2_656 .
C70 Ti4 C78 82.91(19) . .
C71 Ti4 C78 79.34(17) . .
N4 Ti4 C80 82.22(16) . .
N4 Ti4 C80 92.26(16) 2_656 .
C70 Ti4 C80 139.50(19) . .
C71 Ti4 C80 124.00(18) . .
C78 Ti4 C80 56.61(17) . .
N4 Ti4 C79 107.92(17) . .
N4 Ti4 C79 126.16(16) 2_656 .
C70 Ti4 C79 109.3(2) . .
C71 Ti4 C79 89.55(18) . .
C78 Ti4 C79 34.80(18) . .
C80 Ti4 C79 34.58(17) . .
N4 Ti4 C81 91.94(15) . .
N4 Ti4 C81 82.70(15) 2_656 .
C70 Ti4 C81 124.21(18) . .
C71 Ti4 C81 135.45(17) . .
C78 Ti4 C81 56.41(16) . .
C80 Ti4 C81 34.57(18) . .
C79 Ti4 C81 57.82(17) . .
N4 Ti4 C68 82.93(16) . .
N4 Ti4 C68 84.68(16) 2_656 .
C70 Ti4 C68 56.29(18) . .
C71 Ti4 C68 56.05(17) . .
C78 Ti4 C68 134.62(16) . .
C80 Ti4 C68 156.9(2) . .
C79 Ti4 C68 138.50(19) . .
C81 Ti4 C68 163.7(2) . .
N4 Ti4 C67 95.34(17) . .
N4 Ti4 C67 112.02(18) 2_656 .
C70 Ti4 C67 57.39(18) . .
C71 Ti4 C67 33.88(19) . .
C78 Ti4 C67 108.71(19) . .
C80 Ti4 C67 130.34(19) . .
C79 Ti4 C67 104.02(19) . .
C81 Ti4 C67 161.81(19) . .
C68 Ti4 C67 34.5(2) . .
N4 Ti4 C82 125.63(16) . .
N4 Ti4 C82 108.30(15) 2_656 .
C70 Ti4 C82 90.59(18) . .
C71 Ti4 C82 104.40(18) . .
C78 Ti4 C82 34.30(16) . .
C80 Ti4 C82 57.50(17) . .
C79 Ti4 C82 58.39(17) . .
C81 Ti4 C82 34.28(16) . .
C68 Ti4 C82 144.85(19) . .
C67 Ti4 C82 138.00(18) . .
N4 Ti4 C69 105.92(18) . .
N4 Ti4 C69 90.58(18) 2_656 .
C70 Ti4 C69 34.0(2) . .
C71 Ti4 C69 57.20(19) . .
C78 Ti4 C69 115.17(19) . .
C80 Ti4 C69 168.4(2) . .
C79 Ti4 C69 143.08(19) . .
C81 Ti4 C69 135.08(19) . .
C68 Ti4 C69 34.6(2) . .
C67 Ti4 C69 58.19(18) . .
C82 Ti4 C69 110.96(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.413(6) .
C1 C5 1.416(6) .
C1 C6 1.505(6) .
C1 Ti1 2.383(4) .
C2 C3 1.420(7) .
C2 Ti1 2.373(5) .
C3 C4 1.409(6) .
C3 C9 1.515(6) .
C3 Ti1 2.367(5) .
C4 C5 1.411(6) .
C4 Ti1 2.388(4) .
C5 Ti1 2.387(5) .
C6 C7 1.519(7) .
C6 C8 1.539(8) .
C9 C11 1.517(8) .
C9 C10 1.522(8) .
C12 C13 1.406(7) .
C12 C16 1.415(7) .
C12 Ti1 2.372(4) .
C13 C14 1.395(7) .
C13 Ti1 2.375(5) .
C14 C15 1.412(7) .
C14 C20 1.521(7) .
C14 Ti1 2.406(5) .
C15 C16 1.417(7) .
C15 Ti1 2.387(5) .
C16 C17 1.509(7) .
C16 Ti1 2.403(4) .
C17 C19 1.486(8) .
C17 C18 1.538(9) .
C20 C21 1.489(9) .
C20 C22 1.526(8) .
C23 C24 1.416(7) .
C23 C27 1.418(7) .
C23 Ti2 2.398(5) .
C24 C25 1.393(7) .
C24 C31 1.522(7) .
C24 Ti2 2.406(5) .
C25 C26 1.407(7) .
C25 Ti2 2.370(5) .
C26 C27 1.408(7) .
C26 Ti2 2.360(5) .
C27 C28 1.509(6) .
C27 Ti2 2.396(5) .
C28 C30 1.509(7) .
C28 C29 1.542(7) .
C31 C32A 1.21(3) .
C31 C33B 1.418(13) .
C31 C32B 1.585(16) .
C31 C33A 1.743(19) .
C34 C38 1.404(7) .
C34 C35 1.409(6) .
C34 Ti2 2.370(5) .
C35 C36 1.404(7) .
C35 Ti2 2.385(5) .
C36 C37 1.400(7) .
C36 C42 1.521(7) .
C36 Ti2 2.396(5) .
C37 C38 1.420(7) .
C37 Ti2 2.377(5) .
C38 C39 1.516(7) .
C38 Ti2 2.366(5) .
C39 C41 1.523(8) .
C39 C40 1.549(9) .
C42 C44 1.516(8) .
C42 C43 1.543(8) .
C45 C46 1.403(7) .
C45 C49 1.407(7) .
C45 C50 1.523(7) .
C45 Ti3 2.392(4) .
C46 C47 1.418(6) .
C46 Ti3 2.378(4) .
C47 C48 1.416(8) .
C47 Ti3 2.370(4) .
C48 C49 1.407(8) .
C48 C53 1.501(7) .
C48 Ti3 2.383(5) .
C49 Ti3 2.380(5) .
C50 C51 1.517(8) .
C50 C52 1.529(7) .
C53 C54 1.516(8) .
C53 C55B 1.519(10) .
C53 C55A 1.588(16) .
C56 C57 1.388(6) .
C56 C60 1.400(6) .
C56 C61A 1.499(11) .
C56 C61B 1.613(13) .
C56 Ti3 2.390(5) .
C57 C58 1.363(10) .
C57 Ti3 2.344(6) .
C58 C59 1.403(8) .
C58 Ti3 2.363(6) .
C59 C60 1.394(9) .
C59 C64B 1.495(10) .
C59 C64A 1.584(8) .
C59 Ti3 2.404(5) .
C60 Ti3 2.384(5) .
C61A C63A 1.52(2) .
C61A C62A 1.523(9) .
C63B C61B 1.54(2) .
C62B C61B 1.533(9) .
C64B C65B 1.516(9) .
C64B C66B 1.535(8) .
C64A C65A 1.513(18) .
C64A C66A 1.575(18) .
C67 C71 1.385(8) .
C67 C68 1.417(8) .
C67 C72 1.534(8) .
C67 Ti4 2.393(5) .
C68 C69 1.425(8) .
C68 Ti4 2.389(5) .
C69 C70 1.390(8) .
C69 C75 1.522(10) .
C69 Ti4 2.399(5) .
C70 C71 1.405(9) .
C70 Ti4 2.359(5) .
C71 Ti4 2.360(5) .
C72 C73 1.458(9) .
C72 C74 1.538(8) .
C75 C77 1.455(8) .
C75 C76 1.550(6) .
C78 C82 1.405(7) .
C78 C79 1.419(7) .
C78 Ti4 2.370(5) .
C79 C80 1.410(7) .
C79 C83 1.505(7) .
C79 Ti4 2.375(5) .
C80 C81 1.412(8) .
C80 Ti4 2.371(5) .
C81 C82 1.408(7) .
C81 Ti4 2.382(5) .
C82 C86 1.522(7) .
C82 Ti4 2.395(5) .
C83 C84 1.510(9) .
C83 C85 1.527(7) .
C86 C87 1.500(8) .
C86 C88 1.514(7) .
N1 N2 1.226(5) .
N1 Ti1 2.141(4) .
N1 Ti2 2.145(4) .
N2 Ti1 2.139(4) .
N2 Ti2 2.144(4) .
N3 N3 1.213(8) 2_677
N3 Ti3 2.156(4) 2_677
N3 Ti3 2.157(4) .
N4 N4 1.217(9) 2_656
N4 Ti4 2.146(4) .
N4 Ti4 2.162(4) 2_656
Ti3 N3 2.156(4) 2_677
Ti4 N4 2.162(4) 2_656
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_4
C5 C1 C2 C3 -1.9(5) . .
C6 C1 C2 C3 -175.4(4) . .
Ti1 C1 C2 C3 63.6(3) . .
C5 C1 C2 Ti1 -65.4(3) . .
C6 C1 C2 Ti1 121.0(5) . .
C1 C2 C3 C4 2.4(5) . .
Ti1 C2 C3 C4 66.4(3) . .
C1 C2 C3 C9 177.0(5) . .
Ti1 C2 C3 C9 -119.0(5) . .
C1 C2 C3 Ti1 -64.0(3) . .
C2 C3 C4 C5 -1.9(5) . .
C9 C3 C4 C5 -176.4(5) . .
Ti1 C3 C4 C5 63.9(3) . .
C2 C3 C4 Ti1 -65.9(3) . .
C9 C3 C4 Ti1 119.6(5) . .
C3 C4 C5 C1 0.8(5) . .
Ti1 C4 C5 C1 64.2(3) . .
C3 C4 C5 Ti1 -63.4(3) . .
C2 C1 C5 C4 0.7(5) . .
C6 C1 C5 C4 174.2(4) . .
Ti1 C1 C5 C4 -64.4(3) . .
C2 C1 C5 Ti1 65.1(3) . .
C6 C1 C5 Ti1 -121.4(5) . .
C2 C1 C6 C7 -166.0(5) . .
C5 C1 C6 C7 21.8(7) . .
Ti1 C1 C6 C7 -72.7(6) . .
C2 C1 C6 C8 70.0(6) . .
C5 C1 C6 C8 -102.3(6) . .
Ti1 C1 C6 C8 163.2(4) . .
C4 C3 C9 C11 101.4(6) . .
C2 C3 C9 C11 -72.1(6) . .
Ti1 C3 C9 C11 -164.3(4) . .
C4 C3 C9 C10 -23.0(7) . .
C2 C3 C9 C10 163.5(5) . .
Ti1 C3 C9 C10 71.3(5) . .
C16 C12 C13 C14 0.0(5) . .
Ti1 C12 C13 C14 -65.9(3) . .
C16 C12 C13 Ti1 65.8(3) . .
C12 C13 C14 C15 0.6(5) . .
Ti1 C13 C14 C15 -64.2(3) . .
C12 C13 C14 C20 -173.6(4) . .
Ti1 C13 C14 C20 121.6(5) . .
C12 C13 C14 Ti1 64.8(3) . .
C13 C14 C15 C16 -1.0(5) . .
C20 C14 C15 C16 172.7(5) . .
Ti1 C14 C15 C16 -65.0(3) . .
C13 C14 C15 Ti1 64.0(3) . .
C20 C14 C15 Ti1 -122.3(5) . .
C13 C12 C16 C15 -0.6(5) . .
Ti1 C12 C16 C15 64.6(3) . .
C13 C12 C16 C17 175.8(5) . .
Ti1 C12 C16 C17 -119.1(5) . .
C13 C12 C16 Ti1 -65.1(3) . .
C14 C15 C16 C12 0.9(5) . .
Ti1 C15 C16 C12 -64.2(3) . .
C14 C15 C16 C17 -175.4(4) . .
Ti1 C15 C16 C17 119.4(5) . .
C14 C15 C16 Ti1 65.1(3) . .
C12 C16 C17 C19 -3.2(7) . .
C15 C16 C17 C19 172.4(5) . .
Ti1 C16 C17 C19 -95.4(5) . .
C12 C16 C17 C18 -126.0(6) . .
C15 C16 C17 C18 49.6(7) . .
Ti1 C16 C17 C18 141.7(4) . .
C13 C14 C20 C21 -162.6(5) . .
C15 C14 C20 C21 24.7(8) . .
Ti1 C14 C20 C21 -71.5(6) . .
C13 C14 C20 C22 73.9(7) . .
C15 C14 C20 C22 -98.8(6) . .
Ti1 C14 C20 C22 165.0(4) . .
C27 C23 C24 C25 -0.1(5) . .
Ti2 C23 C24 C25 64.0(3) . .
C27 C23 C24 C31 175.8(5) . .
Ti2 C23 C24 C31 -120.0(5) . .
C27 C23 C24 Ti2 -64.1(3) . .
C23 C24 C25 C26 -0.1(5) . .
C31 C24 C25 C26 -176.0(5) . .
Ti2 C24 C25 C26 64.5(3) . .
C23 C24 C25 Ti2 -64.6(3) . .
C31 C24 C25 Ti2 119.5(5) . .
C24 C25 C26 C27 0.3(6) . .
Ti2 C25 C26 C27 66.2(3) . .
C24 C25 C26 Ti2 -65.9(3) . .
C25 C26 C27 C23 -0.4(5) . .
Ti2 C26 C27 C23 65.1(3) . .
C25 C26 C27 C28 172.6(4) . .
Ti2 C26 C27 C28 -121.9(5) . .
C25 C26 C27 Ti2 -65.5(3) . .
C24 C23 C27 C26 0.3(5) . .
Ti2 C23 C27 C26 -64.1(3) . .
C24 C23 C27 C28 -172.4(4) . .
Ti2 C23 C27 C28 123.1(5) . .
C24 C23 C27 Ti2 64.4(3) . .
C26 C27 C28 C30 157.8(5) . .
C23 C27 C28 C30 -30.7(7) . .
Ti2 C27 C28 C30 65.5(6) . .
C26 C27 C28 C29 -78.4(7) . .
C23 C27 C28 C29 93.0(6) . .
Ti2 C27 C28 C29 -170.7(4) . .
C25 C24 C31 C32A -46(2) . .
C23 C24 C31 C32A 139(2) . .
Ti2 C24 C31 C32A 46(2) . .
C25 C24 C31 C33B 109.3(12) . .
C23 C24 C31 C33B -65.8(13) . .
Ti2 C24 C31 C33B -158.6(11) . .
C25 C24 C31 C32B -21.1(11) . .
C23 C24 C31 C32B 163.7(9) . .
Ti2 C24 C31 C32B 70.9(9) . .
C25 C24 C31 C33A 79.5(10) . .
C23 C24 C31 C33A -95.7(9) . .
Ti2 C24 C31 C33A 171.5(8) . .
C38 C34 C35 C36 -0.2(6) . .
Ti2 C34 C35 C36 -64.8(4) . .
C38 C34 C35 Ti2 64.6(3) . .
C34 C35 C36 C37 -0.6(6) . .
Ti2 C35 C36 C37 -64.6(4) . .
C34 C35 C36 C42 -175.7(5) . .
Ti2 C35 C36 C42 120.3(5) . .
C34 C35 C36 Ti2 64.0(3) . .
C35 C36 C37 C38 1.1(6) . .
C42 C36 C37 C38 176.4(5) . .
Ti2 C36 C37 C38 -63.7(4) . .
C35 C36 C37 Ti2 64.7(3) . .
C42 C36 C37 Ti2 -120.0(5) . .
C35 C34 C38 C37 0.8(6) . .
Ti2 C34 C38 C37 65.9(3) . .
C35 C34 C38 C39 175.4(5) . .
Ti2 C34 C38 C39 -119.5(5) . .
C35 C34 C38 Ti2 -65.1(3) . .
C36 C37 C38 C34 -1.2(6) . .
Ti2 C37 C38 C34 -65.8(3) . .
C36 C37 C38 C39 -176.0(5) . .
Ti2 C37 C38 C39 119.4(5) . .
C36 C37 C38 Ti2 64.6(4) . .
C34 C38 C39 C41 18.5(8) . .
C37 C38 C39 C41 -167.9(5) . .
Ti2 C38 C39 C41 -75.6(5) . .
C34 C38 C39 C40 -107.5(6) . .
C37 C38 C39 C40 66.1(7) . .
Ti2 C38 C39 C40 158.4(4) . .
C37 C36 C42 C44 177.1(5) . .
C35 C36 C42 C44 -8.6(8) . .
Ti2 C36 C42 C44 85.0(5) . .
C37 C36 C42 C43 -59.8(7) . .
C35 C36 C42 C43 114.5(6) . .
Ti2 C36 C42 C43 -151.9(4) . .
C49 C45 C46 C47 -0.2(5) . .
C50 C45 C46 C47 -175.0(4) . .
Ti3 C45 C46 C47 64.4(3) . .
C49 C45 C46 Ti3 -64.6(3) . .
C50 C45 C46 Ti3 120.6(4) . .
C45 C46 C47 C48 -0.1(5) . .
Ti3 C46 C47 C48 65.1(3) . .
C45 C46 C47 Ti3 -65.1(3) . .
C46 C47 C48 C49 0.3(5) . .
Ti3 C47 C48 C49 65.2(3) . .
C46 C47 C48 C53 175.5(4) . .
Ti3 C47 C48 C53 -119.6(5) . .
C46 C47 C48 Ti3 -64.9(3) . .
C47 C48 C49 C45 -0.4(5) . .
C53 C48 C49 C45 -175.7(4) . .
Ti3 C48 C49 C45 64.5(3) . .
C47 C48 C49 Ti3 -64.8(3) . .
C53 C48 C49 Ti3 119.9(5) . .
C46 C45 C49 C48 0.3(5) . .
C50 C45 C49 C48 175.3(4) . .
Ti3 C45 C49 C48 -64.2(3) . .
C46 C45 C49 Ti3 64.6(3) . .
C50 C45 C49 Ti3 -120.5(4) . .
C46 C45 C50 C51 -12.9(7) . .
C49 C45 C50 C51 173.1(5) . .
Ti3 C45 C50 C51 81.1(5) . .
C46 C45 C50 C52 111.1(5) . .
C49 C45 C50 C52 -62.8(6) . .
Ti3 C45 C50 C52 -154.8(4) . .
C49 C48 C53 C54 63.7(8) . .
C47 C48 C53 C54 -110.6(6) . .
Ti3 C48 C53 C54 156.8(4) . .
C49 C48 C53 C55B -146.4(17) . .
C47 C48 C53 C55B 39.3(18) . .
Ti3 C48 C53 C55B -53.3(18) . .
C49 C48 C53 C55A -178.4(8) . .
C47 C48 C53 C55A 7.3(10) . .
Ti3 C48 C53 C55A -85.3(9) . .
C60 C56 C57 C58 1.2(6) . .
C61A C56 C57 C58 -176.5(6) . .
C61B C56 C57 C58 -167.2(9) . .
Ti3 C56 C57 C58 66.3(4) . .
C60 C56 C57 Ti3 -65.1(3) . .
C61A C56 C57 Ti3 117.2(5) . .
C61B C56 C57 Ti3 126.6(9) . .
C56 C57 C58 C59 -0.8(7) . .
Ti3 C57 C58 C59 66.0(4) . .
C56 C57 C58 Ti3 -66.8(4) . .
C57 C58 C59 C60 0.1(6) . .
Ti3 C58 C59 C60 64.7(4) . .
C57 C58 C59 C64B 175.0(5) . .
Ti3 C58 C59 C64B -120.3(5) . .
C57 C58 C59 C64A 172.3(10) . .
Ti3 C58 C59 C64A -123.0(11) . .
C57 C58 C59 Ti3 -64.7(4) . .
C58 C59 C60 C56 0.7(6) . .
C64B C59 C60 C56 -170.5(9) . .
C64A C59 C60 C56 -174.8(6) . .
Ti3 C59 C60 C56 64.8(4) . .
C58 C59 C60 Ti3 -64.0(4) . .
C64B C59 C60 Ti3 124.7(10) . .
C64A C59 C60 Ti3 120.5(6) . .
C57 C56 C60 C59 -1.2(6) . .
C61A C56 C60 C59 175.1(9) . .
C61B C56 C60 C59 171.4(6) . .
Ti3 C56 C60 C59 -65.2(4) . .
C57 C56 C60 Ti3 64.0(4) . .
C61A C56 C60 Ti3 -119.7(9) . .
C61B C56 C60 Ti3 -123.4(5) . .
C57 C56 C61A C63A 82.6(11) . .
C60 C56 C61A C63A -93.7(13) . .
C61B C56 C61A C63A -87.5(14) . .
Ti3 C56 C61A C63A 161.9(9) . .
C57 C56 C61A C62A -156.8(9) . .
C60 C56 C61A C62A 27.0(15) . .
C61B C56 C61A C62A 33.1(9) . .
Ti3 C56 C61A C62A -77.5(12) . .
C57 C56 C61B C62B -68.0(15) . .
C60 C56 C61B C62B 123.9(11) . .
C61A C56 C61B C62B -52.3(11) . .
Ti3 C56 C61B C62B 40.7(14) . .
C57 C56 C61B C63B 53.9(15) . .
C60 C56 C61B C63B -114.2(12) . .
C61A C56 C61B C63B 69.6(14) . .
Ti3 C56 C61B C63B 162.7(10) . .
C60 C59 C64B C65B -28.1(13) . .
C58 C59 C64B C65B 160.8(7) . .
C64A C59 C64B C65B -21.6(8) . .
Ti3 C59 C64B C65B 82.0(8) . .
C60 C59 C64B C66B 90.1(12) . .
C58 C59 C64B C66B -81.0(8) . .
C64A C59 C64B C66B 96.6(11) . .
Ti3 C59 C64B C66B -159.8(7) . .
C60 C59 C64A C65A -127.7(9) . .
C58 C59 C64A C65A 60.1(16) . .
C64B C59 C64A C65A 56.1(10) . .
Ti3 C59 C64A C65A -47.3(12) . .
C60 C59 C64A C66A 114.2(9) . .
C58 C59 C64A C66A -58.0(15) . .
C64B C59 C64A C66A -62.1(10) . .
Ti3 C59 C64A C66A -165.5(7) . .
C71 C67 C68 C69 -0.6(5) . .
C72 C67 C68 C69 -176.0(5) . .
Ti4 C67 C68 C69 64.1(3) . .
C71 C67 C68 Ti4 -64.7(3) . .
C72 C67 C68 Ti4 120.0(6) . .
C67 C68 C69 C70 0.3(5) . .
Ti4 C68 C69 C70 64.3(3) . .
C67 C68 C69 C75 175.1(5) . .
Ti4 C68 C69 C75 -120.9(5) . .
C67 C68 C69 Ti4 -64.0(3) . .
C68 C69 C70 C71 0.2(6) . .
C75 C69 C70 C71 -173.6(6) . .
Ti4 C69 C70 C71 65.0(4) . .
C68 C69 C70 Ti4 -64.8(3) . .
C75 C69 C70 Ti4 121.4(6) . .
C68 C67 C71 C70 0.7(6) . .
C72 C67 C71 C70 176.8(5) . .
Ti4 C67 C71 C70 -64.5(4) . .
C68 C67 C71 Ti4 65.3(3) . .
C72 C67 C71 Ti4 -118.6(5) . .
C69 C70 C71 C67 -0.6(6) . .
Ti4 C70 C71 C67 65.6(4) . .
C69 C70 C71 Ti4 -66.2(4) . .
C71 C67 C72 C73 147.8(6) . .
C68 C67 C72 C73 -37.4(9) . .
Ti4 C67 C72 C73 60.4(7) . .
C71 C67 C72 C74 -89.7(7) . .
C68 C67 C72 C74 85.1(7) . .
Ti4 C67 C72 C74 -177.2(4) . .
C70 C69 C75 C77 -52.2(12) . .
C68 C69 C75 C77 134.8(9) . .
Ti4 C69 C75 C77 45.9(11) . .
C70 C69 C75 C76 66.5(11) . .
C68 C69 C75 C76 -106.6(9) . .
Ti4 C69 C75 C76 164.6(8) . .
C82 C78 C79 C80 -1.1(5) . .
Ti4 C78 C79 C80 -65.6(3) . .
C82 C78 C79 C83 -174.7(4) . .
Ti4 C78 C79 C83 120.8(5) . .
C82 C78 C79 Ti4 64.5(3) . .
C78 C79 C80 C81 0.9(5) . .
C83 C79 C80 C81 174.2(5) . .
Ti4 C79 C80 C81 -64.7(3) . .
C78 C79 C80 Ti4 65.5(3) . .
C83 C79 C80 Ti4 -121.1(5) . .
C79 C80 C81 C82 -0.3(5) . .
Ti4 C80 C81 C82 -64.8(3) . .
C79 C80 C81 Ti4 64.5(3) . .
C79 C78 C82 C81 1.0(5) . .
Ti4 C78 C82 C81 64.8(3) . .
C79 C78 C82 C86 174.6(4) . .
Ti4 C78 C82 C86 -121.5(5) . .
C79 C78 C82 Ti4 -63.9(3) . .
C80 C81 C82 C78 -0.4(5) . .
Ti4 C81 C82 C78 -64.5(3) . .
C80 C81 C82 C86 -173.9(5) . .
Ti4 C81 C82 C86 122.0(5) . .
C80 C81 C82 Ti4 64.1(3) . .
C80 C79 C83 C84 18.8(7) . .
C78 C79 C83 C84 -169.2(5) . .
Ti4 C79 C83 C84 -76.2(6) . .
C80 C79 C83 C85 -105.2(6) . .
C78 C79 C83 C85 66.9(7) . .
Ti4 C79 C83 C85 159.8(4) . .
C78 C82 C86 C87 176.6(5) . .
C81 C82 C86 C87 -11.2(8) . .
Ti4 C82 C86 C87 83.6(6) . .
C78 C82 C86 C88 -58.9(7) . .
C81 C82 C86 C88 113.4(5) . .
Ti4 C82 C86 C88 -151.8(4) . .
Ti2 N1 N2 Ti1 179.45(15) . .
Ti1 N1 N2 Ti2 -179.45(15) . .
Ti2 N2 Ti1 N1 1.0(3) . .
N1 N2 Ti1 C3 -127.2(3) . .
Ti2 N2 Ti1 C3 -126.2(3) . .
N1 N2 Ti1 C12 80.6(3) . .
Ti2 N2 Ti1 C12 81.6(4) . .
N1 N2 Ti1 C13 127.0(3) . .
Ti2 N2 Ti1 C13 128.0(3) . .
N1 N2 Ti1 C2 -108.7(3) . .
Ti2 N2 Ti1 C2 -107.7(4) . .
N1 N2 Ti1 C1 -63.9(3) . .
Ti2 N2 Ti1 C1 -63.0(4) . .
N1 N2 Ti1 C15 91.4(3) . .
Ti2 N2 Ti1 C15 92.4(4) . .
N1 N2 Ti1 C5 -70.4(3) . .
Ti2 N2 Ti1 C5 -69.4(4) . .
N1 N2 Ti1 C4 -103.4(3) . .
Ti2 N2 Ti1 C4 -102.4(4) . .
N1 N2 Ti1 C16 66.0(3) . .
Ti2 N2 Ti1 C16 67.0(4) . .
N1 N2 Ti1 C14 123.6(3) . .
Ti2 N2 Ti1 C14 124.6(4) . .
Ti2 N1 Ti1 N2 -1.0(3) . .
N2 N1 Ti1 C3 67.4(3) . .
Ti2 N1 Ti1 C3 66.5(4) . .
N2 N1 Ti1 C12 -127.7(3) . .
Ti2 N1 Ti1 C12 -128.7(3) . .
N2 N1 Ti1 C13 -85.4(3) . .
Ti2 N1 Ti1 C13 -86.4(4) . .
N2 N1 Ti1 C2 111.1(3) . .
Ti2 N1 Ti1 C2 110.1(4) . .
N2 N1 Ti1 C1 130.8(3) . .
Ti2 N1 Ti1 C1 129.8(3) . .
N2 N1 Ti1 C15 -84.9(3) . .
Ti2 N1 Ti1 C15 -85.9(4) . .
N2 N1 Ti1 C5 107.9(3) . .
Ti2 N1 Ti1 C5 106.9(4) . .
N2 N1 Ti1 C4 74.7(3) . .
Ti2 N1 Ti1 C4 73.7(4) . .
N2 N1 Ti1 C16 -118.8(3) . .
Ti2 N1 Ti1 C16 -119.7(4) . .
N2 N1 Ti1 C14 -63.5(3) . .
Ti2 N1 Ti1 C14 -64.4(4) . .
C4 C3 Ti1 N2 45.0(3) . .
C2 C3 Ti1 N2 158.7(2) . .
C9 C3 Ti1 N2 -79.1(4) . .
C4 C3 Ti1 N1 12.9(3) . .
C2 C3 Ti1 N1 126.6(3) . .
C9 C3 Ti1 N1 -111.2(4) . .
C4 C3 Ti1 C12 -154.0(3) . .
C2 C3 Ti1 C12 -40.2(3) . .
C9 C3 Ti1 C12 81.9(4) . .
C4 C3 Ti1 C13 176.3(3) . .
C2 C3 Ti1 C13 -70.0(3) . .
C9 C3 Ti1 C13 52.2(4) . .
C4 C3 Ti1 C2 -113.7(4) . .
C9 C3 Ti1 C2 122.1(5) . .
C4 C3 Ti1 C1 -77.6(3) . .
C2 C3 Ti1 C1 36.1(3) . .
C9 C3 Ti1 C1 158.3(4) . .
C4 C3 Ti1 C15 145.7(3) . .
C2 C3 Ti1 C15 -100.6(3) . .
C9 C3 Ti1 C15 21.6(5) . .
C4 C3 Ti1 C5 -36.6(2) . .
C2 C3 Ti1 C5 77.1(3) . .
C9 C3 Ti1 C5 -160.7(4) . .
C2 C3 Ti1 C4 113.7(4) . .
C9 C3 Ti1 C4 -124.1(5) . .
C4 C3 Ti1 C16 -156.6(3) . .
C2 C3 Ti1 C16 -42.9(4) . .
C9 C3 Ti1 C16 79.2(5) . .
C4 C3 Ti1 C14 145.9(3) . .
C2 C3 Ti1 C14 -100.4(3) . .
C9 C3 Ti1 C14 21.7(4) . .
C13 C12 Ti1 N2 90.6(4) . .
C16 C12 Ti1 N2 -25.3(4) . .
C13 C12 Ti1 N1 131.9(3) . .
C16 C12 Ti1 N1 16.0(3) . .
C13 C12 Ti1 C3 -61.3(3) . .
C16 C12 Ti1 C3 -177.2(3) . .
C16 C12 Ti1 C13 -115.9(4) . .
C13 C12 Ti1 C2 -83.2(3) . .
C16 C12 Ti1 C2 160.9(3) . .
C13 C12 Ti1 C1 -117.1(3) . .
C16 C12 Ti1 C1 127.0(3) . .
C13 C12 Ti1 C15 77.8(3) . .
C16 C12 Ti1 C15 -38.1(3) . .
C13 C12 Ti1 C5 -124.5(3) . .
C16 C12 Ti1 C5 119.6(3) . .
C13 C12 Ti1 C4 -83.4(4) . .
C16 C12 Ti1 C4 160.7(3) . .
C13 C12 Ti1 C16 115.9(4) . .
C13 C12 Ti1 C14 36.6(3) . .
C16 C12 Ti1 C14 -79.3(3) . .
C14 C13 Ti1 N2 -6.1(4) . .
C12 C13 Ti1 N2 -122.5(3) . .
C14 C13 Ti1 N1 38.3(4) . .
C12 C13 Ti1 N1 -78.0(4) . .
C14 C13 Ti1 C3 -119.6(3) . .
C12 C13 Ti1 C3 124.0(3) . .
C14 C13 Ti1 C12 116.4(4) . .
C14 C13 Ti1 C2 -152.7(3) . .
C12 C13 Ti1 C2 90.9(3) . .
C14 C13 Ti1 C1 -177.1(3) . .
C12 C13 Ti1 C1 66.6(3) . .
C14 C13 Ti1 C15 37.8(3) . .
C12 C13 Ti1 C15 -78.6(3) . .
C14 C13 Ti1 C5 -160.7(3) . .
C12 C13 Ti1 C5 83.0(3) . .
C14 C13 Ti1 C4 -117.0(3) . .
C12 C13 Ti1 C4 126.6(3) . .
C14 C13 Ti1 C16 79.2(3) . .
C12 C13 Ti1 C16 -37.2(3) . .
C12 C13 Ti1 C14 -116.4(4) . .
C1 C2 Ti1 N2 85.9(3) . .
C3 C2 Ti1 N2 -31.9(4) . .
C1 C2 Ti1 N1 34.5(4) . .
C3 C2 Ti1 N1 -83.3(3) . .
C1 C2 Ti1 C3 117.8(4) . .
C1 C2 Ti1 C12 -100.3(3) . .
C3 C2 Ti1 C12 141.9(3) . .
C1 C2 Ti1 C13 -135.2(3) . .
C3 C2 Ti1 C13 107.1(3) . .
C3 C2 Ti1 C1 -117.8(4) . .
C1 C2 Ti1 C15 -122.8(3) . .
C3 C2 Ti1 C15 119.4(3) . .
C1 C2 Ti1 C5 38.2(3) . .
C3 C2 Ti1 C5 -79.6(3) . .
C1 C2 Ti1 C4 79.5(3) . .
C3 C2 Ti1 C4 -38.2(2) . .
C1 C2 Ti1 C16 -88.6(3) . .
C3 C2 Ti1 C16 153.6(2) . .
C1 C2 Ti1 C14 -150.9(3) . .
C3 C2 Ti1 C14 91.3(3) . .
C2 C1 Ti1 N2 -125.6(3) . .
C5 C1 Ti1 N2 -11.5(3) . .
C6 C1 Ti1 N2 112.1(4) . .
C2 C1 Ti1 N1 -156.7(3) . .
C5 C1 Ti1 N1 -42.7(3) . .
C6 C1 Ti1 N1 80.9(4) . .
C2 C1 Ti1 C3 -36.4(3) . .
C5 C1 Ti1 C3 77.6(3) . .
C6 C1 Ti1 C3 -158.8(4) . .
C2 C1 Ti1 C12 76.9(3) . .
C5 C1 Ti1 C12 -169.0(3) . .
C6 C1 Ti1 C12 -45.5(4) . .
C2 C1 Ti1 C13 45.6(3) . .
C5 C1 Ti1 C13 159.7(3) . .
C6 C1 Ti1 C13 -76.8(4) . .
C5 C1 Ti1 C2 114.1(4) . .
C6 C1 Ti1 C2 -122.4(5) . .
C2 C1 Ti1 C15 97.8(3) . .
C5 C1 Ti1 C15 -148.2(3) . .
C6 C1 Ti1 C15 -24.6(5) . .
C2 C1 Ti1 C5 -114.1(4) . .
C6 C1 Ti1 C5 123.6(5) . .
C2 C1 Ti1 C4 -77.3(3) . .
C5 C1 Ti1 C4 36.7(2) . .
C6 C1 Ti1 C4 160.3(4) . .
C2 C1 Ti1 C16 105.5(3) . .
C5 C1 Ti1 C16 -140.5(3) . .
C6 C1 Ti1 C16 -16.9(4) . .
C2 C1 Ti1 C14 43.2(4) . .
C5 C1 Ti1 C14 157.2(3) . .
C6 C1 Ti1 C14 -79.2(4) . .
C14 C15 Ti1 N2 109.5(3) . .
C16 C15 Ti1 N2 -133.3(3) . .
C14 C15 Ti1 N1 142.9(3) . .
C16 C15 Ti1 N1 -99.9(3) . .
C14 C15 Ti1 C3 0.2(4) . .
C16 C15 Ti1 C3 117.4(3) . .
C14 C15 Ti1 C12 -79.0(3) . .
C16 C15 Ti1 C12 38.2(3) . .
C14 C15 Ti1 C13 -37.4(3) . .
C16 C15 Ti1 C13 79.8(3) . .
C14 C15 Ti1 C2 -52.0(4) . .
C16 C15 Ti1 C2 65.2(3) . .
C14 C15 Ti1 C1 -104.2(3) . .
C16 C15 Ti1 C1 12.9(4) . .
C14 C15 Ti1 C5 -173.6(4) . .
C16 C15 Ti1 C5 -56.5(6) . .
C14 C15 Ti1 C4 64.1(5) . .
C16 C15 Ti1 C4 -178.8(4) . .
C14 C15 Ti1 C16 -117.2(4) . .
C16 C15 Ti1 C14 117.2(4) . .
C4 C5 Ti1 N2 -72.6(3) . .
C1 C5 Ti1 N2 170.8(3) . .
C4 C5 Ti1 N1 -104.1(3) . .
C1 C5 Ti1 N1 139.3(3) . .
C4 C5 Ti1 C3 36.7(3) . .
C1 C5 Ti1 C3 -80.0(3) . .
C4 C5 Ti1 C12 129.7(3) . .
C1 C5 Ti1 C12 13.1(3) . .
C4 C5 Ti1 C13 87.8(3) . .
C1 C5 Ti1 C13 -28.9(4) . .
C4 C5 Ti1 C2 78.4(3) . .
C1 C5 Ti1 C2 -38.2(3) . .
C4 C5 Ti1 C1 116.6(4) . .
C4 C5 Ti1 C15 -147.9(5) . .
C1 C5 Ti1 C15 95.5(5) . .
C1 C5 Ti1 C4 -116.6(4) . .
C4 C5 Ti1 C16 172.0(2) . .
C1 C5 Ti1 C16 55.4(3) . .
C4 C5 Ti1 C14 45.3(7) . .
C1 C5 Ti1 C14 -71.4(6) . .
C3 C4 Ti1 N2 -137.1(3) . .
C5 C4 Ti1 N2 105.9(3) . .
C3 C4 Ti1 N1 -169.4(3) . .
C5 C4 Ti1 N1 73.6(3) . .
C5 C4 Ti1 C3 -117.0(4) . .
C3 C4 Ti1 C12 38.9(4) . .
C5 C4 Ti1 C12 -78.1(3) . .
C3 C4 Ti1 C13 -4.5(3) . .
C5 C4 Ti1 C13 -121.5(3) . .
C3 C4 Ti1 C2 38.7(3) . .
C5 C4 Ti1 C2 -78.3(3) . .
C3 C4 Ti1 C1 80.1(3) . .
C5 C4 Ti1 C1 -36.9(3) . .
C3 C4 Ti1 C15 -91.6(5) . .
C5 C4 Ti1 C15 151.4(4) . .
C3 C4 Ti1 C5 117.0(4) . .
C3 C4 Ti1 C16 91.4(7) . .
C5 C4 Ti1 C16 -25.6(8) . .
C3 C4 Ti1 C14 -47.6(4) . .
C5 C4 Ti1 C14 -164.5(3) . .
C12 C16 Ti1 N2 163.0(3) . .
C15 C16 Ti1 N2 48.8(3) . .
C17 C16 Ti1 N2 -73.5(4) . .
C12 C16 Ti1 N1 -166.9(3) . .
C15 C16 Ti1 N1 79.0(3) . .
C17 C16 Ti1 N1 -43.3(4) . .
C12 C16 Ti1 C3 4.5(4) . .
C15 C16 Ti1 C3 -109.6(3) . .
C17 C16 Ti1 C3 128.1(4) . .
C15 C16 Ti1 C12 -114.1(4) . .
C17 C16 Ti1 C12 123.6(5) . .
C12 C16 Ti1 C13 37.2(3) . .
C15 C16 Ti1 C13 -76.9(3) . .
C17 C16 Ti1 C13 160.8(5) . .
C12 C16 Ti1 C2 -20.8(3) . .
C15 C16 Ti1 C2 -134.9(3) . .
C17 C16 Ti1 C2 102.8(4) . .
C12 C16 Ti1 C1 -57.7(3) . .
C15 C16 Ti1 C1 -171.8(3) . .
C17 C16 Ti1 C1 65.9(4) . .
C12 C16 Ti1 C15 114.1(4) . .
C17 C16 Ti1 C15 -122.3(5) . .
C12 C16 Ti1 C5 -87.2(3) . .
C15 C16 Ti1 C5 158.6(3) . .
C17 C16 Ti1 C5 36.3(5) . .
C12 C16 Ti1 C4 -67.8(7) . .
C15 C16 Ti1 C4 178.1(6) . .
C17 C16 Ti1 C4 55.8(9) . .
C12 C16 Ti1 C14 77.7(3) . .
C15 C16 Ti1 C14 -36.4(3) . .
C17 C16 Ti1 C14 -158.7(5) . .
C13 C14 Ti1 N2 175.2(3) . .
C15 C14 Ti1 N2 -69.9(3) . .
C20 C14 Ti1 N2 56.6(5) . .
C13 C14 Ti1 N1 -155.3(3) . .
C15 C14 Ti1 N1 -40.3(3) . .
C20 C14 Ti1 N1 86.1(5) . .
C13 C14 Ti1 C3 65.2(3) . .
C15 C14 Ti1 C3 -179.9(3) . .
C20 C14 Ti1 C3 -53.4(5) . .
C13 C14 Ti1 C12 -37.2(3) . .
C15 C14 Ti1 C12 77.8(3) . .
C20 C14 Ti1 C12 -155.8(5) . .
C15 C14 Ti1 C13 114.9(4) . .
C20 C14 Ti1 C13 -118.6(6) . .
C13 C14 Ti1 C2 28.6(3) . .
C15 C14 Ti1 C2 143.5(3) . .
C20 C14 Ti1 C2 -90.0(5) . .
C13 C14 Ti1 C1 4.3(4) . .
C15 C14 Ti1 C1 119.2(3) . .
C20 C14 Ti1 C1 -114.4(5) . .
C13 C14 Ti1 C15 -114.9(4) . .
C20 C14 Ti1 C15 126.4(6) . .
C13 C14 Ti1 C5 57.6(7) . .
C15 C14 Ti1 C5 172.6(5) . .
C20 C14 Ti1 C5 -61.0(8) . .
C13 C14 Ti1 C4 91.0(3) . .
C15 C14 Ti1 C4 -154.0(3) . .
C20 C14 Ti1 C4 -27.6(5) . .
C13 C14 Ti1 C16 -78.4(3) . .
C15 C14 Ti1 C16 36.6(3) . .
C20 C14 Ti1 C16 163.0(5) . .
Ti1 N2 Ti2 N1 -1.0(3) . .
N1 N2 Ti2 C26 94.3(3) . .
Ti1 N2 Ti2 C26 93.3(4) . .
N1 N2 Ti2 C38 -62.6(3) . .
Ti1 N2 Ti2 C38 -63.6(4) . .
N1 N2 Ti2 C25 131.5(3) . .
Ti1 N2 Ti2 C25 130.6(3) . .
N1 N2 Ti2 C34 -70.5(3) . .
Ti1 N2 Ti2 C34 -71.5(4) . .
N1 N2 Ti2 C37 -106.9(3) . .
Ti1 N2 Ti2 C37 -107.9(4) . .
N1 N2 Ti2 C35 -104.0(3) . .
Ti1 N2 Ti2 C35 -104.9(4) . .
N1 N2 Ti2 C36 -126.4(3) . .
Ti1 N2 Ti2 C36 -127.4(3) . .
N1 N2 Ti2 C27 67.1(3) . .
Ti1 N2 Ti2 C27 66.1(4) . .
N1 N2 Ti2 C23 85.9(3) . .
Ti1 N2 Ti2 C23 85.0(4) . .
N1 N2 Ti2 C24 120.1(3) . .
Ti1 N2 Ti2 C24 119.2(4) . .
Ti1 N1 Ti2 N2 1.0(3) . .
N2 N1 Ti2 C26 -121.1(3) . .
Ti1 N1 Ti2 C26 -120.1(3) . .
N2 N1 Ti2 C38 131.2(3) . .
Ti1 N1 Ti2 C38 132.2(3) . .
N2 N1 Ti2 C25 -72.2(3) . .
Ti1 N1 Ti2 C25 -71.2(4) . .
N2 N1 Ti2 C34 107.5(3) . .
Ti1 N1 Ti2 C34 108.5(4) . .
N2 N1 Ti2 C37 112.8(3) . .
Ti1 N1 Ti2 C37 113.7(4) . .
N2 N1 Ti2 C35 74.7(3) . .
Ti1 N1 Ti2 C35 75.7(4) . .
N2 N1 Ti2 C36 69.3(3) . .
Ti1 N1 Ti2 C36 70.2(4) . .
N2 N1 Ti2 C27 -121.4(3) . .
Ti1 N1 Ti2 C27 -120.4(3) . .
N2 N1 Ti2 C23 -90.2(3) . .
Ti1 N1 Ti2 C23 -89.3(4) . .
N2 N1 Ti2 C24 -62.9(3) . .
Ti1 N1 Ti2 C24 -62.0(4) . .
C27 C26 Ti2 N2 -48.0(4) . .
C25 C26 Ti2 N2 67.7(4) . .
C27 C26 Ti2 N1 -0.5(4) . .
C25 C26 Ti2 N1 115.1(3) . .
C27 C26 Ti2 C38 113.4(3) . .
C25 C26 Ti2 C38 -130.9(3) . .
C27 C26 Ti2 C25 -115.6(4) . .
C27 C26 Ti2 C34 113.1(3) . .
C25 C26 Ti2 C34 -131.2(3) . .
C27 C26 Ti2 C37 145.9(3) . .
C25 C26 Ti2 C37 -98.5(3) . .
C27 C26 Ti2 C35 157.4(3) . .
C25 C26 Ti2 C35 -86.9(4) . .
C27 C26 Ti2 C36 170.9(3) . .
C25 C26 Ti2 C36 -73.4(3) . .
C25 C26 Ti2 C27 115.6(4) . .
C27 C26 Ti2 C23 -38.0(3) . .
C25 C26 Ti2 C23 77.6(3) . .
C27 C26 Ti2 C24 -79.2(3) . .
C25 C26 Ti2 C24 36.4(3) . .
C34 C38 Ti2 N2 -14.0(4) . .
C37 C38 Ti2 N2 -127.7(3) . .
C39 C38 Ti2 N2 110.7(4) . .
C34 C38 Ti2 N1 -44.5(3) . .
C37 C38 Ti2 N1 -158.2(3) . .
C39 C38 Ti2 N1 80.2(4) . .
C34 C38 Ti2 C26 -179.6(3) . .
C37 C38 Ti2 C26 66.8(3) . .
C39 C38 Ti2 C26 -54.8(4) . .
C34 C38 Ti2 C25 152.6(3) . .
C37 C38 Ti2 C25 39.0(3) . .
C39 C38 Ti2 C25 -82.6(4) . .
C37 C38 Ti2 C34 -113.7(4) . .
C39 C38 Ti2 C34 124.7(5) . .
C34 C38 Ti2 C37 113.7(4) . .
C39 C38 Ti2 C37 -121.6(5) . .
C34 C38 Ti2 C35 37.1(3) . .
C37 C38 Ti2 C35 -76.6(3) . .
C39 C38 Ti2 C35 161.8(5) . .
C34 C38 Ti2 C36 77.7(3) . .
C37 C38 Ti2 C36 -35.9(3) . .
C39 C38 Ti2 C36 -157.5(5) . .
C34 C38 Ti2 C27 -147.2(3) . .
C37 C38 Ti2 C27 99.1(3) . .
C39 C38 Ti2 C27 -22.5(4) . .
C34 C38 Ti2 C23 -142.6(3) . .
C37 C38 Ti2 C23 103.8(3) . .
C39 C38 Ti2 C23 -17.8(5) . .
C34 C38 Ti2 C24 161.0(3) . .
C37 C38 Ti2 C24 47.3(4) . .
C39 C38 Ti2 C24 -74.3(5) . .
C24 C25 Ti2 N2 -20.7(3) . .
C26 C25 Ti2 N2 -137.3(3) . .
C24 C25 Ti2 N1 16.2(4) . .
C26 C25 Ti2 N1 -100.3(4) . .
C24 C25 Ti2 C26 116.5(4) . .
C24 C25 Ti2 C38 171.8(3) . .
C26 C25 Ti2 C38 55.2(4) . .
C24 C25 Ti2 C34 -163.3(3) . .
C26 C25 Ti2 C34 80.2(4) . .
C24 C25 Ti2 C37 -167.1(3) . .
C26 C25 Ti2 C37 76.3(3) . .
C24 C25 Ti2 C35 -123.1(3) . .
C26 C25 Ti2 C35 120.4(3) . .
C24 C25 Ti2 C36 -133.4(3) . .
C26 C25 Ti2 C36 110.1(3) . .
C24 C25 Ti2 C27 79.3(3) . .
C26 C25 Ti2 C27 -37.3(3) . .
C24 C25 Ti2 C23 37.9(3) . .
C26 C25 Ti2 C23 -78.6(3) . .
C26 C25 Ti2 C24 -116.5(4) . .
C38 C34 Ti2 N2 168.6(3) . .
C35 C34 Ti2 N2 -75.2(3) . .
C38 C34 Ti2 N1 137.1(3) . .
C35 C34 Ti2 N1 -106.7(3) . .
C38 C34 Ti2 C26 0.5(4) . .
C35 C34 Ti2 C26 116.7(3) . .
C35 C34 Ti2 C38 116.1(4) . .
C38 C34 Ti2 C25 -43.2(4) . .
C35 C34 Ti2 C25 72.9(4) . .
C38 C34 Ti2 C37 -38.7(3) . .
C35 C34 Ti2 C37 77.5(3) . .
C38 C34 Ti2 C35 -116.1(4) . .
C38 C34 Ti2 C36 -79.5(3) . .
C35 C34 Ti2 C36 36.6(3) . .
C38 C34 Ti2 C27 44.6(4) . .
C35 C34 Ti2 C27 160.8(3) . .
C38 C34 Ti2 C23 88.5(5) . .
C35 C34 Ti2 C23 -155.4(4) . .
C38 C34 Ti2 C24 -103.2(9) . .
C35 C34 Ti2 C24 12.9(10) . .
C36 C37 Ti2 N2 -34.2(4) . .
C38 C37 Ti2 N2 83.4(4) . .
C36 C37 Ti2 N1 -85.5(3) . .
C38 C37 Ti2 N1 32.1(4) . .
C36 C37 Ti2 C26 132.2(3) . .
C38 C37 Ti2 C26 -110.2(3) . .
C36 C37 Ti2 C38 -117.6(4) . .
C36 C37 Ti2 C25 97.9(3) . .
C38 C37 Ti2 C25 -144.5(3) . .
C36 C37 Ti2 C34 -79.3(3) . .
C38 C37 Ti2 C34 38.3(3) . .
C36 C37 Ti2 C35 -37.7(3) . .
C38 C37 Ti2 C35 79.8(3) . .
C38 C37 Ti2 C36 117.6(4) . .
C36 C37 Ti2 C27 151.6(3) . .
C38 C37 Ti2 C27 -90.8(3) . .
C36 C37 Ti2 C23 127.6(3) . .
C38 C37 Ti2 C23 -114.8(3) . .
C36 C37 Ti2 C24 89.8(3) . .
C38 C37 Ti2 C24 -152.6(3) . .
C36 C35 Ti2 N2 -140.0(3) . .
C34 C35 Ti2 N2 103.4(3) . .
C36 C35 Ti2 N1 -172.1(3) . .
C34 C35 Ti2 N1 71.2(3) . .
C36 C35 Ti2 C26 24.0(4) . .
C34 C35 Ti2 C26 -92.6(3) . .
C36 C35 Ti2 C38 79.5(3) . .
C34 C35 Ti2 C38 -37.1(3) . .
C36 C35 Ti2 C25 -18.6(3) . .
C34 C35 Ti2 C25 -135.2(3) . .
C36 C35 Ti2 C34 116.6(4) . .
C36 C35 Ti2 C37 37.7(3) . .
C34 C35 Ti2 C37 -78.9(3) . .
C34 C35 Ti2 C36 -116.6(4) . .
C36 C35 Ti2 C27 66.5(6) . .
C34 C35 Ti2 C27 -50.1(6) . .
C36 C35 Ti2 C23 -101.3(6) . .
C34 C35 Ti2 C23 142.0(5) . .
C36 C35 Ti2 C24 -60.0(4) . .
C34 C35 Ti2 C24 -176.6(3) . .
C37 C36 Ti2 N2 157.3(3) . .
C35 C36 Ti2 N2 42.6(3) . .
C42 C36 Ti2 N2 -81.0(4) . .
C37 C36 Ti2 N1 124.4(3) . .
C35 C36 Ti2 N1 9.7(3) . .
C42 C36 Ti2 N1 -113.9(4) . .
C37 C36 Ti2 C26 -47.7(3) . .
C35 C36 Ti2 C26 -162.5(3) . .
C42 C36 Ti2 C26 74.0(4) . .
C37 C36 Ti2 C38 36.7(3) . .
C35 C36 Ti2 C38 -78.0(3) . .
C42 C36 Ti2 C38 158.4(5) . .
C37 C36 Ti2 C25 -80.7(3) . .
C35 C36 Ti2 C25 164.5(3) . .
C42 C36 Ti2 C25 41.0(4) . .
C37 C36 Ti2 C34 77.8(3) . .
C35 C36 Ti2 C34 -36.9(3) . .
C42 C36 Ti2 C34 -160.5(5) . .
C35 C36 Ti2 C37 -114.7(4) . .
C42 C36 Ti2 C37 121.7(5) . .
C37 C36 Ti2 C35 114.7(4) . .
C42 C36 Ti2 C35 -123.5(6) . .
C37 C36 Ti2 C27 -40.4(4) . .
C35 C36 Ti2 C27 -155.2(3) . .
C42 C36 Ti2 C27 81.3(5) . .
C37 C36 Ti2 C23 -93.7(4) . .
C35 C36 Ti2 C23 151.6(3) . .
C42 C36 Ti2 C23 28.0(6) . .
C37 C36 Ti2 C24 -106.8(3) . .
C35 C36 Ti2 C24 138.4(3) . .
C42 C36 Ti2 C24 14.9(5) . .
C26 C27 Ti2 N2 149.0(3) . .
C23 C27 Ti2 N2 34.7(3) . .
C28 C27 Ti2 N2 -90.0(4) . .
C26 C27 Ti2 N1 179.6(3) . .
C23 C27 Ti2 N1 65.3(3) . .
C28 C27 Ti2 N1 -59.4(4) . .
C23 C27 Ti2 C26 -114.3(4) . .
C28 C27 Ti2 C26 121.0(6) . .
C26 C27 Ti2 C38 -71.1(3) . .
C23 C27 Ti2 C38 174.6(3) . .
C28 C27 Ti2 C38 49.8(5) . .
C26 C27 Ti2 C25 37.5(3) . .
C23 C27 Ti2 C25 -76.8(3) . .
C28 C27 Ti2 C25 158.4(5) . .
C26 C27 Ti2 C34 -95.4(3) . .
C23 C27 Ti2 C34 150.3(3) . .
C28 C27 Ti2 C34 25.6(5) . .
C26 C27 Ti2 C37 -35.0(3) . .
C23 C27 Ti2 C37 -149.3(3) . .
C28 C27 Ti2 C37 85.9(4) . .
C26 C27 Ti2 C35 -59.8(6) . .
C23 C27 Ti2 C35 -174.2(4) . .
C28 C27 Ti2 C35 61.1(7) . .
C26 C27 Ti2 C36 -12.7(4) . .
C23 C27 Ti2 C36 -127.0(3) . .
C28 C27 Ti2 C36 108.3(4) . .
C26 C27 Ti2 C23 114.3(4) . .
C28 C27 Ti2 C23 -124.7(6) . .
C26 C27 Ti2 C24 77.9(3) . .
C23 C27 Ti2 C24 -36.4(3) . .
C28 C27 Ti2 C24 -161.1(5) . .
C24 C23 Ti2 N2 94.4(3) . .
C27 C23 Ti2 N2 -148.3(3) . .
C24 C23 Ti2 N1 127.8(3) . .
C27 C23 Ti2 N1 -114.9(3) . .
C24 C23 Ti2 C26 -79.2(3) . .
C27 C23 Ti2 C26 38.1(3) . .
C24 C23 Ti2 C38 -125.3(3) . .
C27 C23 Ti2 C38 -8.0(4) . .
C24 C23 Ti2 C25 -37.4(3) . .
C27 C23 Ti2 C25 79.8(3) . .
C24 C23 Ti2 C34 176.2(4) . .
C27 C23 Ti2 C34 -66.5(5) . .
C24 C23 Ti2 C37 -73.9(3) . .
C27 C23 Ti2 C37 43.4(4) . .
C24 C23 Ti2 C35 55.9(7) . .
C27 C23 Ti2 C35 173.1(5) . .
C24 C23 Ti2 C36 -21.8(4) . .
C27 C23 Ti2 C36 95.4(4) . .
C24 C23 Ti2 C27 -117.3(4) . .
C27 C23 Ti2 C24 117.3(4) . .
C25 C24 Ti2 N2 162.1(3) . .
C23 C24 Ti2 N2 -83.1(3) . .
C31 C24 Ti2 N2 39.3(4) . .
C25 C24 Ti2 N1 -168.7(3) . .
C23 C24 Ti2 N1 -53.9(3) . .
C31 C24 Ti2 N1 68.6(4) . .
C25 C24 Ti2 C26 -37.2(3) . .
C23 C24 Ti2 C26 77.6(3) . .
C31 C24 Ti2 C26 -160.0(5) . .
C25 C24 Ti2 C38 -13.8(5) . .
C23 C24 Ti2 C38 101.0(4) . .
C31 C24 Ti2 C38 -136.6(4) . .
C23 C24 Ti2 C25 114.8(4) . .
C31 C24 Ti2 C25 -122.8(5) . .
C25 C24 Ti2 C34 73.5(10) . .
C23 C24 Ti2 C34 -171.7(8) . .
C31 C24 Ti2 C34 -49.2(11) . .
C25 C24 Ti2 C37 14.6(3) . .
C23 C24 Ti2 C37 129.4(3) . .
C31 C24 Ti2 C37 -108.2(4) . .
C25 C24 Ti2 C35 83.9(3) . .
C23 C24 Ti2 C35 -161.3(3) . .
C31 C24 Ti2 C35 -38.9(5) . .
C25 C24 Ti2 C36 52.0(3) . .
C23 C24 Ti2 C36 166.9(3) . .
C31 C24 Ti2 C36 -70.7(4) . .
C25 C24 Ti2 C27 -78.3(3) . .
C23 C24 Ti2 C27 36.5(3) . .
C31 C24 Ti2 C27 158.9(5) . .
C25 C24 Ti2 C23 -114.8(4) . .
C31 C24 Ti2 C23 122.4(5) . .
Ti3 N3 Ti3 N3 0.000(2) 2_677 2_677
N3 N3 Ti3 C57 -81.4(5) 2_677 .
Ti3 N3 Ti3 C57 -81.4(5) 2_677 .
N3 N3 Ti3 C58 -126.1(4) 2_677 .
Ti3 N3 Ti3 C58 -126.1(4) 2_677 .
N3 N3 Ti3 C47 105.4(4) 2_677 .
Ti3 N3 Ti3 C47 105.4(4) 2_677 .
N3 N3 Ti3 C46 71.9(4) 2_677 .
Ti3 N3 Ti3 C46 71.9(4) 2_677 .
N3 N3 Ti3 C49 109.1(4) 2_677 .
Ti3 N3 Ti3 C49 109.1(4) 2_677 .
N3 N3 Ti3 C48 128.4(3) 2_677 .
Ti3 N3 Ti3 C48 128.4(3) 2_677 .
N3 N3 Ti3 C60 -89.2(4) 2_677 .
Ti3 N3 Ti3 C60 -89.2(4) 2_677 .
N3 N3 Ti3 C56 -64.9(4) 2_677 .
Ti3 N3 Ti3 C56 -64.9(4) 2_677 .
N3 N3 Ti3 C45 65.7(4) 2_677 .
Ti3 N3 Ti3 C45 65.7(4) 2_677 .
N3 N3 Ti3 C59 -121.5(4) 2_677 .
Ti3 N3 Ti3 C59 -121.5(4) 2_677 .
C58 C57 Ti3 N3 -128.6(4) . 2_677
C56 C57 Ti3 N3 -12.4(4) . 2_677
C58 C57 Ti3 N3 -87.3(5) . .
C56 C57 Ti3 N3 28.9(5) . .
C56 C57 Ti3 C58 116.2(5) . .
C58 C57 Ti3 C47 82.5(4) . .
C56 C57 Ti3 C47 -161.2(3) . .
C58 C57 Ti3 C46 125.4(4) . .
C56 C57 Ti3 C46 -118.4(3) . .
C58 C57 Ti3 C49 85.6(4) . .
C56 C57 Ti3 C49 -158.1(4) . .
C58 C57 Ti3 C48 62.9(4) . .
C56 C57 Ti3 C48 179.1(3) . .
C58 C57 Ti3 C60 -78.0(4) . .
C56 C57 Ti3 C60 38.2(3) . .
C58 C57 Ti3 C56 -116.2(5) . .
C58 C57 Ti3 C45 118.9(4) . .
C56 C57 Ti3 C45 -124.8(3) . .
C58 C57 Ti3 C59 -37.1(3) . .
C56 C57 Ti3 C59 79.1(4) . .
C57 C58 Ti3 N3 81.5(5) . 2_677
C59 C58 Ti3 N3 -34.9(6) . 2_677
C57 C58 Ti3 N3 124.5(4) . .
C59 C58 Ti3 N3 8.2(5) . .
C59 C58 Ti3 C57 -116.4(5) . .
C57 C58 Ti3 C47 -126.5(3) . .
C59 C58 Ti3 C47 117.2(3) . .
C57 C58 Ti3 C46 -82.5(4) . .
C59 C58 Ti3 C46 161.2(3) . .
C57 C58 Ti3 C49 -89.0(4) . .
C59 C58 Ti3 C49 154.7(4) . .
C57 C58 Ti3 C48 -122.0(4) . .
C59 C58 Ti3 C48 121.6(4) . .
C57 C58 Ti3 C60 78.4(4) . .
C59 C58 Ti3 C60 -38.0(3) . .
C57 C58 Ti3 C56 37.1(3) . .
C59 C58 Ti3 C56 -79.3(4) . .
C57 C58 Ti3 C45 -65.5(4) . .
C59 C58 Ti3 C45 178.1(4) . .
C57 C58 Ti3 C59 116.4(5) . .
C48 C47 Ti3 N3 170.4(3) . 2_677
C46 C47 Ti3 N3 -73.6(3) . 2_677
C48 C47 Ti3 N3 139.1(3) . .
C46 C47 Ti3 N3 -105.0(3) . .
C48 C47 Ti3 C57 -34.3(5) . .
C46 C47 Ti3 C57 81.7(4) . .
C48 C47 Ti3 C58 7.9(4) . .
C46 C47 Ti3 C58 123.8(4) . .
C48 C47 Ti3 C46 -116.0(4) . .
C48 C47 Ti3 C49 -38.0(3) . .
C46 C47 Ti3 C49 78.0(3) . .
C46 C47 Ti3 C48 116.0(4) . .
C48 C47 Ti3 C60 93.5(6) . .
C46 C47 Ti3 C60 -150.6(5) . .
C48 C47 Ti3 C56 -84.0(8) . .
C46 C47 Ti3 C56 32.0(9) . .
C48 C47 Ti3 C45 -79.1(3) . .
C46 C47 Ti3 C45 36.9(3) . .
C48 C47 Ti3 C59 51.3(4) . .
C46 C47 Ti3 C59 167.2(3) . .
C45 C46 Ti3 N3 -139.7(3) . 2_677
C47 C46 Ti3 N3 104.2(3) . 2_677
C45 C46 Ti3 N3 -171.0(3) . .
C47 C46 Ti3 N3 73.0(3) . .
C45 C46 Ti3 C57 -11.6(4) . .
C47 C46 Ti3 C57 -127.6(3) . .
C45 C46 Ti3 C58 30.0(5) . .
C47 C46 Ti3 C58 -86.0(4) . .
C45 C46 Ti3 C47 116.0(4) . .
C45 C46 Ti3 C49 37.7(3) . .
C47 C46 Ti3 C49 -78.4(3) . .
C45 C46 Ti3 C48 78.8(3) . .
C47 C46 Ti3 C48 -37.2(3) . .
C45 C46 Ti3 C60 -95.1(5) . .
C47 C46 Ti3 C60 148.9(5) . .
C45 C46 Ti3 C56 -54.1(4) . .
C47 C46 Ti3 C56 -170.1(3) . .
C47 C46 Ti3 C45 -116.0(4) . .
C45 C46 Ti3 C59 76.2(8) . .
C47 C46 Ti3 C59 -39.8(9) . .
C48 C49 Ti3 N3 84.0(4) . 2_677
C45 C49 Ti3 N3 -33.7(4) . 2_677
C48 C49 Ti3 N3 33.9(4) . .
C45 C49 Ti3 N3 -83.8(4) . .
C48 C49 Ti3 C57 -139.2(3) . .
C45 C49 Ti3 C57 103.1(3) . .
C48 C49 Ti3 C58 -105.2(4) . .
C45 C49 Ti3 C58 137.1(4) . .
C48 C49 Ti3 C47 38.3(3) . .
C45 C49 Ti3 C47 -79.4(3) . .
C48 C49 Ti3 C46 80.1(3) . .
C45 C49 Ti3 C46 -37.6(3) . .
C45 C49 Ti3 C48 -117.7(4) . .
C48 C49 Ti3 C60 -120.0(3) . .
C45 C49 Ti3 C60 122.3(3) . .
C48 C49 Ti3 C56 -152.3(3) . .
C45 C49 Ti3 C56 89.9(3) . .
C48 C49 Ti3 C45 117.7(4) . .
C48 C49 Ti3 C59 -90.2(3) . .
C45 C49 Ti3 C59 152.1(3) . .
C49 C48 Ti3 N3 -125.9(3) . 2_677
C47 C48 Ti3 N3 -11.8(4) . 2_677
C53 C48 Ti3 N3 111.2(5) . 2_677
C49 C48 Ti3 N3 -157.1(3) . .
C47 C48 Ti3 N3 -43.0(3) . .
C53 C48 Ti3 N3 80.0(5) . .
C49 C48 Ti3 C57 42.7(4) . .
C47 C48 Ti3 C57 156.9(3) . .
C53 C48 Ti3 C57 -80.2(5) . .
C49 C48 Ti3 C58 72.3(4) . .
C47 C48 Ti3 C58 -173.6(4) . .
C53 C48 Ti3 C58 -50.6(6) . .
C49 C48 Ti3 C47 -114.2(4) . .
C53 C48 Ti3 C47 122.9(6) . .
C49 C48 Ti3 C46 -76.9(3) . .
C47 C48 Ti3 C46 37.3(3) . .
C53 C48 Ti3 C46 160.2(6) . .
C47 C48 Ti3 C49 114.2(4) . .
C53 C48 Ti3 C49 -122.9(6) . .
C49 C48 Ti3 C60 99.9(4) . .
C47 C48 Ti3 C60 -145.9(3) . .
C53 C48 Ti3 C60 -23.0(7) . .
C49 C48 Ti3 C56 43.5(4) . .
C47 C48 Ti3 C56 157.7(3) . .
C53 C48 Ti3 C56 -79.4(6) . .
C49 C48 Ti3 C45 -36.2(3) . .
C47 C48 Ti3 C45 78.0(3) . .
C53 C48 Ti3 C45 -159.1(6) . .
C49 C48 Ti3 C59 102.4(3) . .
C47 C48 Ti3 C59 -143.4(3) . .
C53 C48 Ti3 C59 -20.5(6) . .
C59 C60 Ti3 N3 -139.6(4) . 2_677
C56 C60 Ti3 N3 102.9(3) . 2_677
C59 C60 Ti3 N3 -106.8(4) . .
C56 C60 Ti3 N3 135.8(3) . .
C59 C60 Ti3 C57 79.3(4) . .
C56 C60 Ti3 C57 -38.2(3) . .
C59 C60 Ti3 C58 38.4(3) . .
C56 C60 Ti3 C58 -79.1(4) . .
C59 C60 Ti3 C47 -61.5(7) . .
C56 C60 Ti3 C47 -178.9(5) . .
C59 C60 Ti3 C46 176.1(5) . .
C56 C60 Ti3 C46 58.6(6) . .
C59 C60 Ti3 C49 56.2(4) . .
C56 C60 Ti3 C49 -61.3(4) . .
C59 C60 Ti3 C48 4.4(5) . .
C56 C60 Ti3 C48 -113.1(4) . .
C59 C60 Ti3 C56 117.5(5) . .
C59 C60 Ti3 C45 108.2(4) . .
C56 C60 Ti3 C45 -9.3(5) . .
C56 C60 Ti3 C59 -117.5(5) . .
C57 C56 Ti3 N3 170.0(4) . 2_677
C60 C56 Ti3 N3 -76.1(3) . 2_677
C61A C56 Ti3 N3 67.9(7) . 2_677
C61B C56 Ti3 N3 26.8(7) . 2_677
C57 C56 Ti3 N3 -160.7(4) . .
C60 C56 Ti3 N3 -46.9(3) . .
C61A C56 Ti3 N3 97.2(7) . .
C61B C56 Ti3 N3 56.1(7) . .
C60 C56 Ti3 C57 113.9(5) . .
C61A C56 Ti3 C57 -102.1(8) . .
C61B C56 Ti3 C57 -143.2(8) . .
C57 C56 Ti3 C58 -36.6(4) . .
C60 C56 Ti3 C58 77.2(4) . .
C61A C56 Ti3 C58 -138.7(7) . .
C61B C56 Ti3 C58 -179.8(8) . .
C57 C56 Ti3 C47 64.6(9) . .
C60 C56 Ti3 C47 178.4(7) . .
C61A C56 Ti3 C47 -37.6(11) . .
C61B C56 Ti3 C47 -78.7(11) . .
C57 C56 Ti3 C46 89.0(4) . .
C60 C56 Ti3 C46 -157.1(3) . .
C61A C56 Ti3 C46 -13.1(7) . .
C61B C56 Ti3 C46 -54.2(7) . .
C57 C56 Ti3 C49 23.6(4) . .
C60 C56 Ti3 C49 137.5(3) . .
C61A C56 Ti3 C49 -78.5(7) . .
C61B C56 Ti3 C49 -119.6(7) . .
C57 C56 Ti3 C48 -1.4(5) . .
C60 C56 Ti3 C48 112.5(4) . .
C61A C56 Ti3 C48 -103.5(7) . .
C61B C56 Ti3 C48 -144.6(7) . .
C57 C56 Ti3 C60 -113.9(5) . .
C61A C56 Ti3 C60 144.0(8) . .
C61B C56 Ti3 C60 102.9(8) . .
C57 C56 Ti3 C45 60.2(4) . .
C60 C56 Ti3 C45 174.1(3) . .
C61A C56 Ti3 C45 -41.9(7) . .
C61B C56 Ti3 C45 -83.0(7) . .
C57 C56 Ti3 C59 -77.8(4) . .
C60 C56 Ti3 C59 36.1(4) . .
C61A C56 Ti3 C59 -179.9(7) . .
C61B C56 Ti3 C59 139.0(7) . .
C46 C45 Ti3 N3 42.2(3) . 2_677
C49 C45 Ti3 N3 157.2(3) . 2_677
C50 C45 Ti3 N3 -82.0(4) . 2_677
C46 C45 Ti3 N3 11.1(3) . .
C49 C45 Ti3 N3 126.1(3) . .
C50 C45 Ti3 N3 -113.1(4) . .
C46 C45 Ti3 C57 170.4(3) . .
C49 C45 Ti3 C57 -74.5(3) . .
C50 C45 Ti3 C57 46.2(4) . .
C46 C45 Ti3 C58 -159.3(3) . .
C49 C45 Ti3 C58 -44.2(4) . .
C50 C45 Ti3 C58 76.5(5) . .
C46 C45 Ti3 C47 -37.5(3) . .
C49 C45 Ti3 C47 77.6(3) . .
C50 C45 Ti3 C47 -161.6(5) . .
C49 C45 Ti3 C46 115.0(4) . .
C50 C45 Ti3 C46 -124.2(5) . .
C46 C45 Ti3 C49 -115.0(4) . .
C50 C45 Ti3 C49 120.8(5) . .
C46 C45 Ti3 C48 -78.8(3) . .
C49 C45 Ti3 C48 36.2(3) . .
C50 C45 Ti3 C48 157.0(5) . .
C46 C45 Ti3 C60 146.8(3) . .
C49 C45 Ti3 C60 -98.1(4) . .
C50 C45 Ti3 C60 22.6(6) . .
C46 C45 Ti3 C56 141.3(3) . .
C49 C45 Ti3 C56 -103.6(3) . .
C50 C45 Ti3 C56 17.1(5) . .
C46 C45 Ti3 C59 -157.6(3) . .
C49 C45 Ti3 C59 -42.6(4) . .
C50 C45 Ti3 C59 78.2(5) . .
C60 C59 Ti3 N3 43.3(4) . 2_677
C58 C59 Ti3 N3 157.1(4) . 2_677
C64B C59 Ti3 N3 -104.0(6) . 2_677
C64A C59 Ti3 N3 -57.0(7) . 2_677
C60 C59 Ti3 N3 72.6(3) . .
C58 C59 Ti3 N3 -173.6(4) . .
C64B C59 Ti3 N3 -74.6(6) . .
C64A C59 Ti3 N3 -27.7(7) . .
C60 C59 Ti3 C57 -77.3(3) . .
C58 C59 Ti3 C57 36.5(4) . .
C64B C59 Ti3 C57 135.4(7) . .
C64A C59 Ti3 C57 -177.7(8) . .
C60 C59 Ti3 C58 -113.8(5) . .
C64B C59 Ti3 C58 98.9(8) . .
C64A C59 Ti3 C58 145.9(9) . .
C60 C59 Ti3 C47 155.1(3) . .
C58 C59 Ti3 C47 -91.1(4) . .
C64B C59 Ti3 C47 7.8(8) . .
C64A C59 Ti3 C47 54.8(8) . .
C60 C59 Ti3 C46 -174.8(6) . .
C58 C59 Ti3 C46 -61.0(8) . .
C64B C59 Ti3 C46 37.9(12) . .
C64A C59 Ti3 C46 84.8(11) . .
C60 C59 Ti3 C49 -140.8(3) . .
C58 C59 Ti3 C49 -27.0(4) . .
C64B C59 Ti3 C49 71.9(6) . .
C64A C59 Ti3 C49 118.9(7) . .
C60 C59 Ti3 C48 -177.2(3) . .
C58 C59 Ti3 C48 -63.3(4) . .
C64B C59 Ti3 C48 35.6(6) . .
C64A C59 Ti3 C48 82.5(7) . .
C58 C59 Ti3 C60 113.8(5) . .
C64B C59 Ti3 C60 -147.3(8) . .
C64A C59 Ti3 C60 -100.3(8) . .
C60 C59 Ti3 C56 -36.3(3) . .
C58 C59 Ti3 C56 77.5(4) . .
C64B C59 Ti3 C56 176.4(7) . .
C64A C59 Ti3 C56 -136.7(8) . .
C60 C59 Ti3 C45 -116.6(4) . .
C58 C59 Ti3 C45 -2.8(5) . .
C64B C59 Ti3 C45 96.1(6) . .
C64A C59 Ti3 C45 143.1(6) . .
Ti4 N4 Ti4 N4 0.0 2_656 2_656
N4 N4 Ti4 C70 -78.3(4) 2_656 .
Ti4 N4 Ti4 C70 -78.3(4) 2_656 .
N4 N4 Ti4 C71 -125.4(4) 2_656 .
Ti4 N4 Ti4 C71 -125.4(4) 2_656 .
N4 N4 Ti4 C78 110.1(4) 2_656 .
Ti4 N4 Ti4 C78 110.1(4) 2_656 .
N4 N4 Ti4 C80 106.6(4) 2_656 .
Ti4 N4 Ti4 C80 106.6(4) 2_656 .
N4 N4 Ti4 C79 130.0(4) 2_656 .
Ti4 N4 Ti4 C79 130.0(4) 2_656 .
N4 N4 Ti4 C81 73.3(4) 2_656 .
Ti4 N4 Ti4 C81 73.3(4) 2_656 .
N4 N4 Ti4 C68 -91.1(4) 2_656 .
Ti4 N4 Ti4 C68 -91.1(4) 2_656 .
N4 N4 Ti4 C67 -123.4(4) 2_656 .
Ti4 N4 Ti4 C67 -123.4(4) 2_656 .
N4 N4 Ti4 C82 66.5(4) 2_656 .
Ti4 N4 Ti4 C82 66.5(4) 2_656 .
N4 N4 Ti4 C69 -65.0(4) 2_656 .
Ti4 N4 Ti4 C69 -65.0(4) 2_656 .
C69 C70 Ti4 N4 23.4(5) . .
C71 C70 Ti4 N4 -92.9(4) . .
C69 C70 Ti4 N4 -16.1(4) . 2_656
C71 C70 Ti4 N4 -132.5(3) . 2_656
C69 C70 Ti4 C71 116.3(5) . .
C69 C70 Ti4 C78 -162.2(4) . .
C71 C70 Ti4 C78 81.5(3) . .
C69 C70 Ti4 C80 -164.1(3) . .
C71 C70 Ti4 C80 79.6(4) . .
C69 C70 Ti4 C79 174.8(3) . .
C71 C70 Ti4 C79 58.5(3) . .
C69 C70 Ti4 C81 -121.6(3) . .
C71 C70 Ti4 C81 122.1(3) . .
C69 C70 Ti4 C68 38.7(3) . .
C71 C70 Ti4 C68 -77.6(3) . .
C69 C70 Ti4 C67 80.2(4) . .
C71 C70 Ti4 C67 -36.1(3) . .
C69 C70 Ti4 C82 -128.7(3) . .
C71 C70 Ti4 C82 115.0(3) . .
C71 C70 Ti4 C69 -116.3(5) . .
C67 C71 Ti4 N4 3.5(4) . .
C70 C71 Ti4 N4 120.6(3) . .
C67 C71 Ti4 N4 -40.7(5) . 2_656
C70 C71 Ti4 N4 76.3(4) . 2_656
C67 C71 Ti4 C70 -117.1(5) . .
C67 C71 Ti4 C78 150.0(4) . .
C70 C71 Ti4 C78 -92.9(3) . .
C67 C71 Ti4 C80 113.3(3) . .
C70 C71 Ti4 C80 -129.6(3) . .
C67 C71 Ti4 C79 116.5(3) . .
C70 C71 Ti4 C79 -126.4(3) . .
C67 C71 Ti4 C81 156.4(3) . .
C70 C71 Ti4 C81 -86.5(4) . .
C67 C71 Ti4 C68 -38.8(3) . .
C70 C71 Ti4 C68 78.3(4) . .
C70 C71 Ti4 C67 117.1(5) . .
C67 C71 Ti4 C82 173.6(3) . .
C70 C71 Ti4 C82 -69.3(3) . .
C67 C71 Ti4 C69 -80.5(4) . .
C70 C71 Ti4 C69 36.6(3) . .
C82 C78 Ti4 N4 -84.0(4) . .
C79 C78 Ti4 N4 34.6(4) . .
C82 C78 Ti4 N4 -33.2(4) . 2_656
C79 C78 Ti4 N4 85.5(4) . 2_656
C82 C78 Ti4 C70 101.6(3) . .
C79 C78 Ti4 C70 -139.8(3) . .
C82 C78 Ti4 C71 136.5(3) . .
C79 C78 Ti4 C71 -104.9(3) . .
C82 C78 Ti4 C80 -79.9(3) . .
C79 C78 Ti4 C80 38.8(3) . .
C82 C78 Ti4 C79 -118.6(4) . .
C82 C78 Ti4 C81 -38.1(3) . .
C79 C78 Ti4 C81 80.5(3) . .
C82 C78 Ti4 C68 126.3(3) . .
C79 C78 Ti4 C68 -115.1(3) . .
C82 C78 Ti4 C67 153.6(3) . .
C79 C78 Ti4 C67 -87.8(3) . .
C79 C78 Ti4 C82 118.6(4) . .
C82 C78 Ti4 C69 90.7(3) . .
C79 C78 Ti4 C69 -150.6(3) . .
C79 C80 Ti4 N4 138.2(3) . .
C81 C80 Ti4 N4 -105.0(3) . .
C79 C80 Ti4 N4 169.5(3) . 2_656
C81 C80 Ti4 N4 -73.7(3) . 2_656
C79 C80 Ti4 C70 -36.8(4) . .
C81 C80 Ti4 C70 80.0(4) . .
C79 C80 Ti4 C71 5.6(4) . .
C81 C80 Ti4 C71 122.4(3) . .
C79 C80 Ti4 C78 -39.0(3) . .
C81 C80 Ti4 C78 77.8(3) . .
C81 C80 Ti4 C79 116.8(4) . .
C79 C80 Ti4 C81 -116.8(4) . .
C79 C80 Ti4 C68 87.8(5) . .
C81 C80 Ti4 C68 -155.4(4) . .
C79 C80 Ti4 C67 47.8(4) . .
C81 C80 Ti4 C67 164.6(3) . .
C79 C80 Ti4 C82 -80.2(3) . .
C81 C80 Ti4 C82 36.7(3) . .
C79 C80 Ti4 C69 -86.4(10) . .
C81 C80 Ti4 C69 30.4(10) . .
C80 C79 Ti4 N4 -44.0(3) . .
C78 C79 Ti4 N4 -156.8(3) . .
C83 C79 Ti4 N4 81.1(4) . .
C80 C79 Ti4 N4 -13.0(4) . 2_656
C78 C79 Ti4 N4 -125.9(3) . 2_656
C83 C79 Ti4 N4 112.0(4) . 2_656
C80 C79 Ti4 C70 155.7(3) . .
C78 C79 Ti4 C70 42.8(3) . .
C83 C79 Ti4 C70 -79.3(5) . .
C80 C79 Ti4 C71 -175.4(3) . .
C78 C79 Ti4 C71 71.8(3) . .
C83 C79 Ti4 C71 -50.3(5) . .
C80 C79 Ti4 C78 112.9(4) . .
C83 C79 Ti4 C78 -122.1(6) . .
C78 C79 Ti4 C80 -112.9(4) . .
C83 C79 Ti4 C80 125.0(6) . .
C80 C79 Ti4 C81 36.7(3) . .
C78 C79 Ti4 C81 -76.1(3) . .
C83 C79 Ti4 C81 161.8(5) . .
C80 C79 Ti4 C68 -143.8(3) . .
C78 C79 Ti4 C68 103.4(3) . .
C83 C79 Ti4 C68 -18.7(6) . .
C80 C79 Ti4 C67 -144.4(3) . .
C78 C79 Ti4 C67 102.7(3) . .
C83 C79 Ti4 C67 -19.4(5) . .
C80 C79 Ti4 C82 77.4(3) . .
C78 C79 Ti4 C82 -35.5(3) . .
C83 C79 Ti4 C82 -157.6(5) . .
C80 C79 Ti4 C69 160.5(3) . .
C78 C79 Ti4 C69 47.6(4) . .
C83 C79 Ti4 C69 -74.5(5) . .
C82 C81 Ti4 N4 -170.1(3) . .
C80 C81 Ti4 N4 73.3(3) . .
C82 C81 Ti4 N4 -138.6(3) . 2_656
C80 C81 Ti4 N4 104.8(3) . 2_656
C82 C81 Ti4 C70 -12.7(4) . .
C80 C81 Ti4 C70 -129.3(3) . .
C82 C81 Ti4 C71 30.6(4) . .
C80 C81 Ti4 C71 -86.0(4) . .
C82 C81 Ti4 C78 38.2(3) . .
C80 C81 Ti4 C78 -78.4(3) . .
C82 C81 Ti4 C80 116.6(4) . .
C82 C81 Ti4 C79 79.8(3) . .
C80 C81 Ti4 C79 -36.8(3) . .
C82 C81 Ti4 C68 -98.9(6) . .
C80 C81 Ti4 C68 144.5(6) . .
C82 C81 Ti4 C67 76.2(7) . .
C80 C81 Ti4 C67 -40.4(7) . .
C80 C81 Ti4 C82 -116.6(4) . .
C82 C81 Ti4 C69 -55.1(4) . .
C80 C81 Ti4 C69 -171.7(3) . .
C67 C68 Ti4 N4 -110.3(3) . .
C69 C68 Ti4 N4 131.7(3) . .
C67 C68 Ti4 N4 -143.2(3) . 2_656
C69 C68 Ti4 N4 98.8(3) . 2_656
C67 C68 Ti4 C70 80.0(3) . .
C69 C68 Ti4 C70 -38.0(3) . .
C67 C68 Ti4 C71 38.0(3) . .
C69 C68 Ti4 C71 -80.0(3) . .
C67 C68 Ti4 C78 50.1(4) . .
C69 C68 Ti4 C78 -67.9(4) . .
C67 C68 Ti4 C80 -60.0(5) . .
C69 C68 Ti4 C80 -178.0(4) . .
C67 C68 Ti4 C79 -1.1(4) . .
C69 C68 Ti4 C79 -119.1(4) . .
C67 C68 Ti4 C81 177.3(5) . .
C69 C68 Ti4 C81 59.3(7) . .
C69 C68 Ti4 C67 -118.0(4) . .
C67 C68 Ti4 C82 102.2(4) . .
C69 C68 Ti4 C82 -15.8(5) . .
C67 C68 Ti4 C69 118.0(4) . .
C71 C67 Ti4 N4 -177.3(3) . .
C68 C67 Ti4 N4 69.2(3) . .
C72 C67 Ti4 N4 -62.1(5) . .
C71 C67 Ti4 N4 153.5(3) . 2_656
C68 C67 Ti4 N4 40.0(3) . 2_656
C72 C67 Ti4 N4 -91.3(5) . 2_656
C71 C67 Ti4 C70 36.9(3) . .
C68 C67 Ti4 C70 -76.6(3) . .
C72 C67 Ti4 C70 152.1(6) . .
C68 C67 Ti4 C71 -113.5(5) . .
C72 C67 Ti4 C71 115.2(6) . .
C71 C67 Ti4 C78 -31.3(4) . .
C68 C67 Ti4 C78 -144.8(3) . .
C72 C67 Ti4 C78 83.9(5) . .
C71 C67 Ti4 C80 -92.9(4) . .
C68 C67 Ti4 C80 153.6(3) . .
C72 C67 Ti4 C80 22.2(6) . .
C71 C67 Ti4 C79 -67.3(4) . .
C68 C67 Ti4 C79 179.2(3) . .
C72 C67 Ti4 C79 47.9(5) . .
C71 C67 Ti4 C81 -64.1(7) . .
C68 C67 Ti4 C81 -177.6(5) . .
C72 C67 Ti4 C81 51.1(9) . .
C71 C67 Ti4 C68 113.5(5) . .
C72 C67 Ti4 C68 -131.3(6) . .
C71 C67 Ti4 C82 -9.3(5) . .
C68 C67 Ti4 C82 -122.8(3) . .
C72 C67 Ti4 C82 105.9(5) . .
C71 C67 Ti4 C69 77.3(4) . .
C68 C67 Ti4 C69 -36.2(3) . .
C72 C67 Ti4 C69 -167.5(6) . .
C78 C82 Ti4 N4 126.2(3) . .
C81 C82 Ti4 N4 12.2(4) . .
C86 C82 Ti4 N4 -111.9(4) . .
C78 C82 Ti4 N4 157.8(3) . 2_656
C81 C82 Ti4 N4 43.7(3) . 2_656
C86 C82 Ti4 N4 -80.3(4) . 2_656
C78 C82 Ti4 C70 -76.5(3) . .
C81 C82 Ti4 C70 169.5(3) . .
C86 C82 Ti4 C70 45.4(4) . .
C78 C82 Ti4 C71 -44.3(3) . .
C81 C82 Ti4 C71 -158.4(3) . .
C86 C82 Ti4 C71 77.6(4) . .
C81 C82 Ti4 C78 -114.0(4) . .
C86 C82 Ti4 C78 121.9(5) . .
C78 C82 Ti4 C80 77.1(3) . .
C81 C82 Ti4 C80 -37.0(3) . .
C86 C82 Ti4 C80 -161.0(5) . .
C78 C82 Ti4 C79 36.0(3) . .
C81 C82 Ti4 C79 -78.0(3) . .
C86 C82 Ti4 C79 157.9(5) . .
C78 C82 Ti4 C81 114.0(4) . .
C86 C82 Ti4 C81 -124.1(5) . .
C78 C82 Ti4 C68 -94.8(4) . .
C81 C82 Ti4 C68 151.2(3) . .
C86 C82 Ti4 C68 27.1(6) . .
C78 C82 Ti4 C67 -39.0(4) . .
C81 C82 Ti4 C67 -153.1(3) . .
C86 C82 Ti4 C67 82.9(5) . .
C78 C82 Ti4 C69 -104.3(3) . .
C81 C82 Ti4 C69 141.7(3) . .
C86 C82 Ti4 C69 17.6(4) . .
C70 C69 Ti4 N4 -164.0(3) . .
C68 C69 Ti4 N4 -50.3(3) . .
C75 C69 Ti4 N4 64.6(6) . .
C70 C69 Ti4 N4 166.6(3) . 2_656
C68 C69 Ti4 N4 -79.8(3) . 2_656
C75 C69 Ti4 N4 35.2(6) . 2_656
C68 C69 Ti4 C70 113.7(5) . .
C75 C69 Ti4 C70 -131.4(8) . .
C70 C69 Ti4 C71 -37.3(3) . .
C68 C69 Ti4 C71 76.3(3) . .
C75 C69 Ti4 C71 -168.7(7) . .
C70 C69 Ti4 C78 19.6(4) . .
C68 C69 Ti4 C78 133.2(3) . .
C75 C69 Ti4 C78 -111.8(6) . .
C70 C69 Ti4 C80 62.4(10) . .
C68 C69 Ti4 C80 176.0(8) . .
C75 C69 Ti4 C80 -69.0(12) . .
C70 C69 Ti4 C79 -8.2(5) . .
C68 C69 Ti4 C79 105.5(4) . .
C75 C69 Ti4 C79 -139.5(6) . .
C70 C69 Ti4 C81 86.4(4) . .
C68 C69 Ti4 C81 -160.0(3) . .
C75 C69 Ti4 C81 -45.0(7) . .
C70 C69 Ti4 C68 -113.7(5) . .
C75 C69 Ti4 C68 115.0(7) . .
C70 C69 Ti4 C67 -77.6(4) . .
C68 C69 Ti4 C67 36.0(3) . .
C75 C69 Ti4 C67 151.0(7) . .
C70 C69 Ti4 C82 56.7(4) . .
C68 C69 Ti4 C82 170.4(3) . .
C75 C69 Ti4 C82 -74.7(6) . .
