#------------------------------------------------------------------------------
#$Date: 2021-07-05 18:16:52 +0200 (Mon 05 de Jul de 2021) $
#$Revision: 267019 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/82/7128296.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_7128296
loop_
_publ_author_name
'Fischer, Malte'
'Reiß, Fabian'
'Hering-Junghans, Christian'
_publ_section_title
;
 Titanocene pnictinidene complexes.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5626
_journal_page_last               5629
_journal_paper_doi               10.1039/d1cc01305j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C43 H56 P As Ti, 1.33 (C6 H14)'
_chemical_formula_sum            'C51 H74.67 As P Ti'
_chemical_formula_weight         841.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                79.424(2)
_cell_angle_beta                 81.436(2)
_cell_angle_gamma                89.781(2)
_cell_formula_units_Z            6
_cell_length_a                   17.7808(5)
_cell_length_b                   19.3646(5)
_cell_length_c                   21.7658(5)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.57
_cell_measurement_theta_min      2.32
_cell_volume                     7282.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         microfocus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            103642
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_min         2.089
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.763
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1317
_refine_ls_number_reflns         24760
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0637P)²+5.3846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18627
_reflns_number_total             24760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01305j2.cif
_cod_data_source_block           ax2049_Cp2Ti_AsDipTer_PMe3_cmpd5
_cod_depositor_comments
'Adding full bibliography for 7128295--7128298.cif.'
_cod_database_code               7128296
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.874
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.71049(6) 0.51184(5) 0.94899(4) 0.0518(2) Uani 1 1 d . . . . .
Ti1 Ti 0.70394(4) 0.51115(3) 0.83265(3) 0.04190(15) Uani 1 1 d . . . . .
As1 As 0.61950(2) 0.40571(2) 0.86747(2) 0.04256(10) Uani 1 1 d . . . . .
C1 C 0.65051(19) 0.31291(17) 0.84658(14) 0.0404(7) Uani 1 1 d . . . . .
C2 C 0.6225(2) 0.29581(19) 0.79356(14) 0.0454(8) Uani 1 1 d . . . . .
C3 C 0.6317(2) 0.22893(19) 0.77852(16) 0.0529(9) Uani 1 1 d . . . . .
H3 H 0.6127 0.2185 0.7426 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6684(3) 0.1776(2) 0.81576(18) 0.0574(10) Uani 1 1 d . . . . .
H4 H 0.6769 0.1328 0.8044 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6921(2) 0.19212(19) 0.86893(16) 0.0531(9) Uani 1 1 d . . . . .
H5 H 0.7146 0.1560 0.8955 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6845(2) 0.25859(17) 0.88552(14) 0.0426(8) Uani 1 1 d . . . . .
C7 C 0.5761(2) 0.34533(19) 0.75268(16) 0.0490(8) Uani 1 1 d . . . . .
C8 C 0.4996(2) 0.3565(2) 0.77617(17) 0.0538(9) Uani 1 1 d . . . . .
C9 C 0.4566(3) 0.4015(2) 0.7381(2) 0.0620(11) Uani 1 1 d . . . . .
H9 H 0.4056 0.4107 0.7542 0.074 Uiso 1 1 calc R U . . .
C10 C 0.4871(3) 0.4328(2) 0.6771(2) 0.0705(13) Uani 1 1 d . . . . .
H10 H 0.4574 0.4634 0.6516 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5611(3) 0.4193(2) 0.65359(18) 0.0677(12) Uani 1 1 d . . . . .
H11 H 0.5810 0.4395 0.6112 0.081 Uiso 1 1 calc R U . . .
C12 C 0.6072(3) 0.3770(2) 0.69018(16) 0.0560(10) Uani 1 1 d . . . . .
C13 C 0.4614(2) 0.3163(2) 0.83939(18) 0.0605(10) Uani 1 1 d . . . . .
H13 H 0.5019 0.3040 0.8666 0.073 Uiso 1 1 calc R U . . .
C14 C 0.4020(3) 0.3587(3) 0.8745(2) 0.0858(15) Uani 1 1 d . . . . .
H14A H 0.4262 0.4014 0.8816 0.129 Uiso 1 1 calc R U . . .
H14B H 0.3805 0.3302 0.9153 0.129 Uiso 1 1 calc R U . . .
H14C H 0.3613 0.3718 0.8490 0.129 Uiso 1 1 calc R U . . .
C15 C 0.4260(3) 0.2469(3) 0.8308(2) 0.0735(12) Uani 1 1 d . . . . .
H15A H 0.3856 0.2571 0.8046 0.110 Uiso 1 1 calc R U . . .
H15B H 0.4046 0.2197 0.8722 0.110 Uiso 1 1 calc R U . . .
H15C H 0.4654 0.2197 0.8101 0.110 Uiso 1 1 calc R U . . .
C16 C 0.6862(3) 0.3612(2) 0.65993(17) 0.0668(11) Uani 1 1 d . . . . .
H16 H 0.7146 0.3380 0.6942 0.080 Uiso 1 1 calc R U . . .
C17 C 0.6829(3) 0.3107(3) 0.6136(2) 0.0831(15) Uani 1 1 d . . . . .
H17A H 0.6572 0.2666 0.6362 0.125 Uiso 1 1 calc R U . . .
H17B H 0.7347 0.3009 0.5952 0.125 Uiso 1 1 calc R U . . .
H17C H 0.6548 0.3322 0.5798 0.125 Uiso 1 1 calc R U . . .
C18 C 0.7309(3) 0.4289(3) 0.6251(2) 0.0960(19) Uani 1 1 d . . . . .
H18A H 0.7100 0.4475 0.5864 0.144 Uiso 1 1 calc R U . . .
H18B H 0.7846 0.4181 0.6142 0.144 Uiso 1 1 calc R U . . .
H18C H 0.7265 0.4640 0.6526 0.144 Uiso 1 1 calc R U . . .
C19 C 0.7069(2) 0.26371(17) 0.94863(14) 0.0440(8) Uani 1 1 d . . . . .
C20 C 0.6490(2) 0.26428(18) 1.00064(15) 0.0472(8) Uani 1 1 d . . . . .
C21 C 0.6695(2) 0.26240(19) 1.06022(15) 0.0530(9) Uani 1 1 d . . . . .
H21 H 0.6309 0.2636 1.0952 0.064 Uiso 1 1 calc R U . . .
C22 C 0.7446(3) 0.2589(2) 1.06955(16) 0.0582(11) Uani 1 1 d . . . . .
H22 H 0.7575 0.2581 1.1105 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8009(2) 0.2564(2) 1.01907(16) 0.0555(10) Uani 1 1 d . . . . .
H23 H 0.8524 0.2532 1.0258 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7835(2) 0.25853(18) 0.95825(15) 0.0486(9) Uani 1 1 d . . . . .
C25 C 0.5654(2) 0.2604(2) 0.99408(16) 0.0523(9) Uani 1 1 d . . . . .
H25 H 0.5611 0.2768 0.9484 0.063 Uiso 1 1 calc R U . . .
C26 C 0.5151(2) 0.3067(2) 1.03197(18) 0.0619(11) Uani 1 1 d . . . . .
H26A H 0.5159 0.2903 1.0772 0.093 Uiso 1 1 calc R U . . .
H26B H 0.4628 0.3042 1.0232 0.093 Uiso 1 1 calc R U . . .
H26C H 0.5342 0.3555 1.0198 0.093 Uiso 1 1 calc R U . . .
C27 C 0.5368(3) 0.1839(2) 1.0121(2) 0.0767(13) Uani 1 1 d . . . . .
H27A H 0.5676 0.1555 0.9854 0.115 Uiso 1 1 calc R U . . .
H27B H 0.4835 0.1812 1.0059 0.115 Uiso 1 1 calc R U . . .
H27C H 0.5409 0.1660 1.0566 0.115 Uiso 1 1 calc R U . . .
C28 C 0.8494(2) 0.2509(2) 0.90631(17) 0.0584(11) Uani 1 1 d . . . . .
H28 H 0.8301 0.2627 0.8648 0.070 Uiso 1 1 calc R U . . .
C29 C 0.8748(3) 0.1740(2) 0.9145(2) 0.0753(14) Uani 1 1 d . . . . .
H29A H 0.8973 0.1620 0.9534 0.113 Uiso 1 1 calc R U . . .
H29B H 0.9126 0.1683 0.8782 0.113 Uiso 1 1 calc R U . . .
H29C H 0.8307 0.1429 0.9170 0.113 Uiso 1 1 calc R U . . .
C30 C 0.9176(3) 0.2992(3) 0.9033(2) 0.0722(13) Uani 1 1 d . . . . .
H30A H 0.9011 0.3479 0.8994 0.108 Uiso 1 1 calc R U . . .
H30B H 0.9553 0.2946 0.8667 0.108 Uiso 1 1 calc R U . . .
H30C H 0.9404 0.2861 0.9420 0.108 Uiso 1 1 calc R U . . .
C31 C 0.7635(3) 0.5840(2) 0.9679(2) 0.0795(14) Uani 1 1 d . . . . .
H31A H 0.7594 0.5792 1.0139 0.119 Uiso 1 1 calc R U . . .
H31B H 0.7424 0.6289 0.9504 0.119 Uiso 1 1 calc R U . . .
H31C H 0.8172 0.5826 0.9496 0.119 Uiso 1 1 calc R U . . .
C32 C 0.7521(3) 0.4356(2) 0.99306(17) 0.0615(11) Uani 1 1 d . . . . .
H32A H 0.7539 0.4429 1.0362 0.092 Uiso 1 1 calc R U . . .
H32B H 0.8038 0.4295 0.9721 0.092 Uiso 1 1 calc R U . . .
H32C H 0.7209 0.3936 0.9945 0.092 Uiso 1 1 calc R U . . .
C33 C 0.6191(3) 0.5153(2) 1.00028(17) 0.0668(12) Uani 1 1 d . . . . .
H33A H 0.5860 0.4761 0.9973 0.100 Uiso 1 1 calc R U . . .
H33B H 0.5948 0.5599 0.9868 0.100 Uiso 1 1 calc R U . . .
H33C H 0.6279 0.5118 1.0441 0.100 Uiso 1 1 calc R U . . .
C34 C 0.7784(2) 0.44026(19) 0.77269(16) 0.0505(9) Uani 1 1 d . . . . .
H34 H 0.7546 0.4070 0.7542 0.061 Uiso 1 1 calc R U . . .
C35 C 0.8006(2) 0.42855(19) 0.83340(17) 0.0514(9) Uani 1 1 d . . . . .
H35 H 0.7940 0.3858 0.8633 0.062 Uiso 1 1 calc R U . . .
C36 C 0.8340(2) 0.4905(2) 0.84195(18) 0.0558(9) Uani 1 1 d . . . . .
H36 H 0.8549 0.4970 0.8783 0.067 Uiso 1 1 calc R U . . .
C37 C 0.8314(2) 0.5418(2) 0.78721(19) 0.0582(10) Uani 1 1 d . . . . .
H37 H 0.8491 0.5892 0.7806 0.070 Uiso 1 1 calc R U . . .
C38 C 0.7982(2) 0.5109(2) 0.74468(17) 0.0559(10) Uani 1 1 d . . . . .
H38 H 0.7902 0.5334 0.7036 0.067 Uiso 1 1 calc R U . . .
C39 C 0.5907(2) 0.5479(2) 0.79132(17) 0.0593(11) Uani 1 1 d . . . . .
H39 H 0.5595 0.5153 0.7782 0.071 Uiso 1 1 calc R U . . .
C40 C 0.5848(2) 0.5649(2) 0.85230(18) 0.0558(10) Uani 1 1 d . . . . .
H40 H 0.5489 0.5447 0.8879 0.067 Uiso 1 1 calc R U . . .
C41 C 0.6400(3) 0.6161(2) 0.85182(18) 0.0592(11) Uani 1 1 d . . . . .
H41 H 0.6478 0.6370 0.8866 0.071 Uiso 1 1 calc R U . . .
C42 C 0.6823(3) 0.6313(2) 0.79014(19) 0.0640(12) Uani 1 1 d . . . . .
H42 H 0.7237 0.6641 0.7761 0.077 Uiso 1 1 calc R U . . .
C43 C 0.6521(3) 0.5891(2) 0.75384(17) 0.0641(12) Uani 1 1 d . . . . .
H43 H 0.6699 0.5882 0.7106 0.077 Uiso 1 1 calc R U . . .
Ti2 Ti 0.14899(4) 0.28066(4) 0.48105(3) 0.04959(17) Uani 1 1 d . . . . .
As2 As 0.14053(2) 0.34965(2) 0.56624(2) 0.04856(11) Uani 1 1 d . . . . .
C44 C 0.17068(19) 0.31035(17) 0.64964(14) 0.0428(8) Uani 1 1 d . . . . .
C45 C 0.1199(2) 0.28116(16) 0.70547(15) 0.0430(8) Uani 1 1 d . . . . .
C46 C 0.1465(2) 0.26784(18) 0.76329(16) 0.0517(9) Uani 1 1 d . . . . .
H46 H 0.1121 0.2486 0.8002 0.062 Uiso 1 1 calc R U . . .
C47 C 0.2208(2) 0.2815(2) 0.76921(16) 0.0563(10) Uani 1 1 d . . . . .
H47 H 0.2380 0.2702 0.8091 0.068 Uiso 1 1 calc R U . . .
C48 C 0.2697(2) 0.31199(18) 0.71583(16) 0.0482(8) Uani 1 1 d . . . . .
H48 H 0.3207 0.3229 0.7195 0.058 Uiso 1 1 calc R U . . .
C49 C 0.2461(2) 0.32695(17) 0.65726(15) 0.0436(8) Uani 1 1 d . . . . .
C50 C 0.0366(2) 0.26810(19) 0.70802(16) 0.0498(9) Uani 1 1 d . . . . .
C51 C 0.0051(2) 0.19880(19) 0.72410(16) 0.0499(9) Uani 1 1 d . . . . .
C52 C -0.0744(2) 0.1889(2) 0.73398(18) 0.0599(10) Uani 1 1 d . . . . .
H52 H -0.0957 0.1425 0.7448 0.072 Uiso 1 1 calc R U . . .
C53 C -0.1218(2) 0.2455(2) 0.7282(2) 0.0692(13) Uani 1 1 d . . . . .
H53 H -0.1754 0.2380 0.7353 0.083 Uiso 1 1 calc R U . . .
C54 C -0.0917(2) 0.3124(2) 0.7121(2) 0.0708(14) Uani 1 1 d . . . . .
H54 H -0.1249 0.3509 0.7076 0.085 Uiso 1 1 calc R U . . .
C55 C -0.0130(2) 0.3255(2) 0.70221(19) 0.0635(12) Uani 1 1 d . . . . .
C56 C 0.0547(2) 0.13439(19) 0.73399(17) 0.0515(9) Uani 1 1 d . . . . .
H56 H 0.1086 0.1494 0.7166 0.062 Uiso 1 1 calc R U . . .
C57 C 0.0323(3) 0.0766(2) 0.7001(2) 0.0648(11) Uani 1 1 d . . . . .
H57A H -0.0186 0.0578 0.7194 0.097 Uiso 1 1 calc R U . . .
H57B H 0.0690 0.0387 0.7041 0.097 Uiso 1 1 calc R U . . .
H57C H 0.0322 0.0962 0.6553 0.097 Uiso 1 1 calc R U . . .
C58 C 0.0508(3) 0.1030(2) 0.80486(19) 0.0649(11) Uani 1 1 d . . . . .
H58A H -0.0012 0.0858 0.8224 0.097 Uiso 1 1 calc R U . . .
H58B H 0.0652 0.1393 0.8272 0.097 Uiso 1 1 calc R U . . .
H58C H 0.0859 0.0639 0.8100 0.097 Uiso 1 1 calc R U . . .
C59 C 0.0173(2) 0.4007(2) 0.6916(2) 0.0758(15) Uani 1 1 d . . . . .
H59 H 0.0710 0.4012 0.6700 0.091 Uiso 1 1 calc R U . . .
C60 C 0.0192(3) 0.4236(3) 0.7542(3) 0.098(2) Uani 1 1 d . . . . .
H60A H -0.0328 0.4306 0.7739 0.147 Uiso 1 1 calc R U . . .
H60B H 0.0488 0.4676 0.7472 0.147 Uiso 1 1 calc R U . . .
H60C H 0.0429 0.3872 0.7822 0.147 Uiso 1 1 calc R U . . .
C61 C -0.0262(3) 0.4526(3) 0.6485(3) 0.114(3) Uani 1 1 d . . . . .
H61A H -0.0268 0.4362 0.6085 0.170 Uiso 1 1 calc R U . . .
H61B H -0.0011 0.4991 0.6399 0.170 Uiso 1 1 calc R U . . .
H61C H -0.0786 0.4558 0.6693 0.170 Uiso 1 1 calc R U . . .
C62 C 0.3025(2) 0.36840(19) 0.60436(15) 0.0454(8) Uani 1 1 d . . . . .
C63 C 0.3676(2) 0.3364(2) 0.57759(15) 0.0479(8) Uani 1 1 d . . . . .
C64 C 0.4195(2) 0.3783(2) 0.53065(17) 0.0587(10) Uani 1 1 d . . . . .
H64 H 0.4629 0.3573 0.5114 0.070 Uiso 1 1 calc R U . . .
C65 C 0.4092(2) 0.4483(3) 0.51202(19) 0.0688(12) Uani 1 1 d . . . . .
H65 H 0.4449 0.4753 0.4798 0.083 Uiso 1 1 calc R U . . .
C66 C 0.3474(2) 0.4798(2) 0.53970(19) 0.0627(11) Uani 1 1 d . . . . .
H66 H 0.3412 0.5288 0.5267 0.075 Uiso 1 1 calc R U . . .
C67 C 0.2935(2) 0.4417(2) 0.58652(17) 0.0537(9) Uani 1 1 d . . . . .
C68 C 0.3868(2) 0.2605(2) 0.59995(17) 0.0506(8) Uani 1 1 d . . . . .
H68 H 0.3406 0.2362 0.6270 0.061 Uiso 1 1 calc R U . . .
C69 C 0.4094(2) 0.2215(3) 0.5447(2) 0.0693(12) Uani 1 1 d . . . . .
H69A H 0.3747 0.2336 0.5136 0.104 Uiso 1 1 calc R U . . .
H69B H 0.4065 0.1707 0.5607 0.104 Uiso 1 1 calc R U . . .
H69C H 0.4616 0.2353 0.5247 0.104 Uiso 1 1 calc R U . . .
C70 C 0.4507(2) 0.2552(2) 0.6394(2) 0.0596(10) Uani 1 1 d . . . . .
H70A H 0.4964 0.2792 0.6138 0.089 Uiso 1 1 calc R U . . .
H70B H 0.4613 0.2056 0.6536 0.089 Uiso 1 1 calc R U . . .
H70C H 0.4356 0.2774 0.6762 0.089 Uiso 1 1 calc R U . . .
C71 C 0.2296(2) 0.4796(2) 0.6202(2) 0.0594(10) Uani 1 1 d . . . . .
H71 H 0.1890 0.4437 0.6409 0.071 Uiso 1 1 calc R U . . .
C72 C 0.2583(3) 0.5099(3) 0.6725(3) 0.0871(15) Uani 1 1 d . . . . .
H72A H 0.2792 0.4722 0.7012 0.131 Uiso 1 1 calc R U . . .
H72B H 0.2161 0.5313 0.6961 0.131 Uiso 1 1 calc R U . . .
H72C H 0.2982 0.5456 0.6538 0.131 Uiso 1 1 calc R U . . .
C73 C 0.1932(3) 0.5360(2) 0.5757(3) 0.0902(17) Uani 1 1 d . . . . .
H73A H 0.2309 0.5733 0.5560 0.135 Uiso 1 1 calc R U . . .
H73B H 0.1501 0.5558 0.5997 0.135 Uiso 1 1 calc R U . . .
H73C H 0.1752 0.5148 0.5427 0.135 Uiso 1 1 calc R U . . .
P2A P 0.00480(14) 0.2722(4) 0.48849(18) 0.0558(10) Uani 0.69(2) 1 d D . P A 1
C74A C -0.0427(5) 0.3559(6) 0.4748(5) 0.079(3) Uani 0.69(2) 1 d D . P A 1
H74A H -0.0979 0.3476 0.4813 0.119 Uiso 0.69(2) 1 calc R U P A 1
H74B H -0.0260 0.3803 0.4313 0.119 Uiso 0.69(2) 1 calc R U P A 1
H74C H -0.0298 0.3850 0.5043 0.119 Uiso 0.69(2) 1 calc R U P A 1
C75A C -0.0347(4) 0.2262(6) 0.4336(4) 0.074(3) Uani 0.69(2) 1 d D . P A 1
H75A H -0.0214 0.1765 0.4419 0.111 Uiso 0.69(2) 1 calc R U P A 1
H75B H -0.0136 0.2474 0.3900 0.111 Uiso 0.69(2) 1 calc R U P A 1
H75C H -0.0902 0.2301 0.4395 0.111 Uiso 0.69(2) 1 calc R U P A 1
C76A C -0.0501(7) 0.2322(6) 0.5638(5) 0.064(3) Uani 0.69(2) 1 d D . P A 1
H76A H -0.1045 0.2342 0.5604 0.095 Uiso 0.69(2) 1 calc R U P A 1
H76B H -0.0397 0.2578 0.5966 0.095 Uiso 0.69(2) 1 calc R U P A 1
H76C H -0.0358 0.1831 0.5749 0.095 Uiso 0.69(2) 1 calc R U P A 1
P2B P 0.0036(3) 0.3049(11) 0.4985(3) 0.058(3) Uani 0.31(2) 1 d D . P A 2
C74B C -0.0501(15) 0.2616(15) 0.5739(8) 0.063(6) Uani 0.31(2) 1 d D . P A 2
H74D H -0.0355 0.2826 0.6082 0.094 Uiso 0.31(2) 1 calc R U P A 2
H74E H -0.0389 0.2114 0.5811 0.094 Uiso 0.31(2) 1 calc R U P A 2
H74F H -0.1046 0.2675 0.5727 0.094 Uiso 0.31(2) 1 calc R U P A 2
C75B C -0.0475(12) 0.271(2) 0.4438(8) 0.091(9) Uani 0.31(2) 1 d D . P A 2
H75D H -0.1024 0.2731 0.4573 0.137 Uiso 0.31(2) 1 calc R U P A 2
H75E H -0.0340 0.2215 0.4435 0.137 Uiso 0.31(2) 1 calc R U P A 2
H75F H -0.0337 0.2985 0.4013 0.137 Uiso 0.31(2) 1 calc R U P A 2
C76B C -0.0303(13) 0.3929(14) 0.4949(11) 0.083(7) Uani 0.31(2) 1 d D . P A 2
H76D H -0.0860 0.3920 0.5002 0.124 Uiso 0.31(2) 1 calc R U P A 2
H76E H -0.0099 0.4216 0.4539 0.124 Uiso 0.31(2) 1 calc R U P A 2
H76F H -0.0134 0.4132 0.5288 0.124 Uiso 0.31(2) 1 calc R U P A 2
C77 C 0.1904(3) 0.3102(3) 0.36978(18) 0.0744(13) Uani 1 1 d . . . . .
H77 H 0.1943 0.2748 0.3446 0.089 Uiso 1 1 calc R U . . .
C78 C 0.2478(2) 0.3315(2) 0.40010(17) 0.0607(11) Uani 1 1 d . . . . .
H78 H 0.2971 0.3122 0.3998 0.073 Uiso 1 1 calc R U . . .
C79 C 0.2203(2) 0.3859(2) 0.43091(17) 0.0586(10) Uani 1 1 d . . . . .
H79 H 0.2477 0.4110 0.4544 0.070 Uiso 1 1 calc R U . . .
C80 C 0.1445(3) 0.3966(3) 0.4206(2) 0.0728(14) Uani 1 1 d . . . . .
H80 H 0.1113 0.4298 0.4365 0.087 Uiso 1 1 calc R U . . .
C81 C 0.1266(3) 0.3496(3) 0.3827(2) 0.0828(16) Uani 1 1 d . . . . .
H81 H 0.0792 0.3454 0.3684 0.099 Uiso 1 1 calc R U . . .
C82 C 0.1708(3) 0.1635(2) 0.46562(19) 0.0624(10) Uani 1 1 d . . . . .
H82 H 0.1676 0.1511 0.4259 0.075 Uiso 1 1 calc R U . . .
C83 C 0.1121(3) 0.1603(2) 0.51605(19) 0.0657(11) Uani 1 1 d . . . . .
H83 H 0.0617 0.1437 0.5168 0.079 Uiso 1 1 calc R U . . .
C84 C 0.1385(2) 0.1853(2) 0.56564(17) 0.0536(9) Uani 1 1 d . . . . .
H84 H 0.1093 0.1894 0.6050 0.064 Uiso 1 1 calc R U . . .
C85 C 0.2161(2) 0.20306(18) 0.54662(16) 0.0471(8) Uani 1 1 d . . . . .
H85 H 0.2489 0.2212 0.5708 0.057 Uiso 1 1 calc R U . . .
C86 C 0.2361(2) 0.1889(2) 0.48497(17) 0.0526(9) Uani 1 1 d . . . . .
H86 H 0.2854 0.1955 0.4606 0.063 Uiso 1 1 calc R U . . .
P3 P 0.53467(8) 0.99584(6) 0.68827(6) 0.0727(3) Uani 1 1 d . . . . .
Ti3 Ti 0.53032(4) 0.86180(3) 0.70624(3) 0.05184(18) Uani 1 1 d . . . . .
As3 As 0.41124(3) 0.86659(2) 0.66041(2) 0.05299(12) Uani 1 1 d . . . . .
C87 C 0.3101(2) 0.8325(2) 0.71098(16) 0.0554(10) Uani 1 1 d . . . . .
C88 C 0.2880(2) 0.7632(2) 0.70957(16) 0.0544(10) Uani 1 1 d . . . . .
C89 C 0.2130(2) 0.7389(2) 0.7305(2) 0.0716(13) Uani 1 1 d . . . . .
H89 H 0.1989 0.6922 0.7287 0.086 Uiso 1 1 calc R U . . .
C90 C 0.1589(3) 0.7835(3) 0.7540(3) 0.094(2) Uani 1 1 d . . . . .
H90 H 0.1083 0.7667 0.7699 0.113 Uiso 1 1 calc R U . . .
C91 C 0.1788(3) 0.8507(3) 0.7540(2) 0.0855(18) Uani 1 1 d . . . . .
H91 H 0.1411 0.8811 0.7687 0.103 Uiso 1 1 calc R U . . .
C92 C 0.2526(2) 0.8769(2) 0.73322(17) 0.0632(12) Uani 1 1 d . . . . .
C93 C 0.3417(2) 0.71272(18) 0.68166(16) 0.0457(8) Uani 1 1 d . . . . .
C94 C 0.3715(2) 0.65678(19) 0.72081(16) 0.0471(8) Uani 1 1 d . . . . .
C95 C 0.4250(2) 0.61447(19) 0.69306(17) 0.0515(9) Uani 1 1 d . . . . .
H95 H 0.4476 0.5781 0.7192 0.062 Uiso 1 1 calc R U . . .
C96 C 0.4457(2) 0.6245(2) 0.62814(18) 0.0553(10) Uani 1 1 d . . . . .
H96 H 0.4831 0.5960 0.6100 0.066 Uiso 1 1 calc R U . . .
C97 C 0.4115(2) 0.67622(19) 0.58991(16) 0.0518(9) Uani 1 1 d . . . . .
H97 H 0.4240 0.6814 0.5453 0.062 Uiso 1 1 calc R U . . .
C98 C 0.3595(2) 0.72084(19) 0.61517(17) 0.0492(8) Uani 1 1 d . . . . .
C99 C 0.3443(2) 0.63865(19) 0.79227(16) 0.0516(9) Uani 1 1 d . . . . .
H99 H 0.3224 0.6817 0.8066 0.062 Uiso 1 1 calc R U . . .
C100 C 0.2817(3) 0.5813(2) 0.80662(18) 0.0661(11) Uani 1 1 d . . . . .
H10A H 0.3023 0.5385 0.7932 0.099 Uiso 1 1 calc R U . . .
H10B H 0.2396 0.5974 0.7837 0.099 Uiso 1 1 calc R U . . .
H10C H 0.2632 0.5713 0.8521 0.099 Uiso 1 1 calc R U . . .
C101 C 0.4067(3) 0.6128(2) 0.83096(17) 0.0597(10) Uani 1 1 d . . . . .
H10D H 0.4196 0.5647 0.8257 0.090 Uiso 1 1 calc R U . . .
H10E H 0.3888 0.6132 0.8757 0.090 Uiso 1 1 calc R U . . .
H10F H 0.4518 0.6436 0.8165 0.090 Uiso 1 1 calc R U . . .
C102 C 0.3176(2) 0.7730(2) 0.57200(17) 0.0571(10) Uani 1 1 d . . . . .
H102 H 0.2972 0.8103 0.5958 0.069 Uiso 1 1 calc R U . . .
C103 C 0.3680(2) 0.8088(2) 0.51092(17) 0.0622(11) Uani 1 1 d . . . . .
H10G H 0.4134 0.8296 0.5215 0.093 Uiso 1 1 calc R U . . .
H10H H 0.3394 0.8457 0.4879 0.093 Uiso 1 1 calc R U . . .
H10I H 0.3832 0.7739 0.4844 0.093 Uiso 1 1 calc R U . . .
C104 C 0.2499(3) 0.7351(3) 0.5549(2) 0.0816(15) Uani 1 1 d . . . . .
H10J H 0.2685 0.6961 0.5342 0.122 Uiso 1 1 calc R U . . .
H10K H 0.2236 0.7683 0.5261 0.122 Uiso 1 1 calc R U . . .
H10L H 0.2146 0.7169 0.5935 0.122 Uiso 1 1 calc R U . . .
C105 C 0.2647(3) 0.9542(2) 0.73137(18) 0.0654(13) Uani 1 1 d . . . . .
C106 C 0.2620(3) 0.9807(2) 0.78713(19) 0.0752(15) Uani 1 1 d . . . . .
C107 C 0.2640(3) 1.0532(2) 0.7838(2) 0.0779(15) Uani 1 1 d . . . . .
H107 H 0.2626 1.0716 0.8215 0.093 Uiso 1 1 calc R U . . .
C108 C 0.2679(3) 1.0987(2) 0.7265(2) 0.0846(17) Uani 1 1 d . . . . .
H108 H 0.2692 1.1480 0.7250 0.102 Uiso 1 1 calc R U . . .
C109 C 0.2698(3) 1.0725(2) 0.6717(2) 0.0762(15) Uani 1 1 d . . . . .
H109 H 0.2728 1.1041 0.6325 0.091 Uiso 1 1 calc R U . . .
C110 C 0.2675(3) 1.0006(2) 0.67278(18) 0.0689(13) Uani 1 1 d . . . . .
C111 C 0.2536(3) 0.9325(3) 0.8522(2) 0.0858(18) Uani 1 1 d . . . . .
H111 H 0.2647 0.8836 0.8454 0.103 Uiso 1 1 calc R U . . .
C112 C 0.1705(3) 0.9327(3) 0.8866(2) 0.107(2) Uani 1 1 d . . . . .
H11A H 0.1600 0.9787 0.8981 0.160 Uiso 1 1 calc R U . . .
H11B H 0.1638 0.8962 0.9248 0.160 Uiso 1 1 calc R U . . .
H11C H 0.1353 0.9231 0.8583 0.160 Uiso 1 1 calc R U . . .
C113 C 0.3095(4) 0.9524(3) 0.8939(2) 0.102(2) Uani 1 1 d . . . . .
H11D H 0.3609 0.9583 0.8697 0.152 Uiso 1 1 calc R U . . .
H11E H 0.3092 0.9151 0.9311 0.152 Uiso 1 1 calc R U . . .
H11F H 0.2942 0.9965 0.9076 0.152 Uiso 1 1 calc R U . . .
C114 C 0.2603(3) 0.9738(2) 0.61273(18) 0.0722(14) Uani 1 1 d . . . . .
H114 H 0.2759 0.9236 0.6191 0.087 Uiso 1 1 calc R U . . .
C115 C 0.3121(3) 1.0135(3) 0.5538(2) 0.0857(17) Uani 1 1 d . . . . .
H11G H 0.3068 0.9919 0.5173 0.129 Uiso 1 1 calc R U . . .
H11H H 0.3651 1.0111 0.5613 0.129 Uiso 1 1 calc R U . . .
H11I H 0.2973 1.0627 0.5454 0.129 Uiso 1 1 calc R U . . .
C116 C 0.1776(3) 0.9748(3) 0.6013(2) 0.0956(19) Uani 1 1 d . . . . .
H11J H 0.1458 0.9470 0.6381 0.143 Uiso 1 1 calc R U . . .
H11K H 0.1736 0.9546 0.5638 0.143 Uiso 1 1 calc R U . . .
H11L H 0.1604 1.0234 0.5948 0.143 Uiso 1 1 calc R U . . .
C117 C 0.5351(4) 1.0416(2) 0.6067(2) 0.0929(18) Uani 1 1 d . . . . .
H11M H 0.5313 1.0923 0.6058 0.139 Uiso 1 1 calc R U . . .
H11N H 0.4917 1.0249 0.5900 0.139 Uiso 1 1 calc R U . . .
H11O H 0.5825 1.0322 0.5806 0.139 Uiso 1 1 calc R U . . .
C118 C 0.6163(4) 1.0383(3) 0.7107(3) 0.103(2) Uani 1 1 d . . . . .
H11P H 0.6127 1.0894 0.6995 0.154 Uiso 1 1 calc R U . . .
H11Q H 0.6637 1.0233 0.6882 0.154 Uiso 1 1 calc R U . . .
H11R H 0.6161 1.0247 0.7564 0.154 Uiso 1 1 calc R U . . .
C119 C 0.4548(4) 1.0382(2) 0.7289(3) 0.097(2) Uani 1 1 d . . . . .
H11S H 0.4491 1.0199 0.7745 0.145 Uiso 1 1 calc R U . . .
H11T H 0.4080 1.0284 0.7130 0.145 Uiso 1 1 calc R U . . .
H11U H 0.4646 1.0891 0.7210 0.145 Uiso 1 1 calc R U . . .
C120 C 0.4470(3) 0.8619(2) 0.80028(18) 0.0672(12) Uani 1 1 d . . . . .
H120 H 0.4015 0.8877 0.7996 0.081 Uiso 1 1 calc R U . . .
C121 C 0.5180(3) 0.8873(3) 0.80959(19) 0.0798(15) Uani 1 1 d . . . . .
H121 H 0.5283 0.9330 0.8170 0.096 Uiso 1 1 calc R U . . .
C122 C 0.5710(3) 0.8334(3) 0.80605(19) 0.0745(13) Uani 1 1 d . . . . .
H122 H 0.6234 0.8364 0.8097 0.089 Uiso 1 1 calc R U . . .
C123 C 0.5322(3) 0.7746(2) 0.79627(19) 0.0677(12) Uani 1 1 d . . . . .
H123 H 0.5538 0.7303 0.7929 0.081 Uiso 1 1 calc R U . . .
C124 C 0.4555(2) 0.7919(2) 0.79215(15) 0.0578(10) Uani 1 1 d . . . . .
H124 H 0.4170 0.7617 0.7852 0.069 Uiso 1 1 calc R U . . .
C125 C 0.6589(3) 0.8353(3) 0.6693(2) 0.0701(12) Uani 1 1 d . . . . .
H125 H 0.6966 0.8337 0.6962 0.084 Uiso 1 1 calc R U . . .
C126 C 0.6408(3) 0.8936(2) 0.6269(2) 0.0666(12) Uani 1 1 d . . . . .
H126 H 0.6644 0.9389 0.6196 0.080 Uiso 1 1 calc R U . . .
C127 C 0.5821(2) 0.8745(2) 0.59691(17) 0.0589(11) Uani 1 1 d . . . . .
H127 H 0.5584 0.9047 0.5664 0.071 Uiso 1 1 calc R U . . .
C128 C 0.5639(2) 0.8019(2) 0.61975(17) 0.0570(10) Uani 1 1 d . . . . .
H128 H 0.5270 0.7745 0.6069 0.068 Uiso 1 1 calc R U . . .
C129 C 0.6112(3) 0.7791(2) 0.66493(19) 0.0656(12) Uani 1 1 d . . . . .
H129 H 0.6112 0.7328 0.6889 0.079 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
P P 0.2955 0.4335 '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'
As As -0.9300 1.0051 '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
C32 P1 C31 101.3(2) . . ?
C32 P1 C33 100.67(19) . . ?
C31 P1 C33 100.9(2) . . ?
C32 P1 Ti1 116.88(13) . . ?
C31 P1 Ti1 117.87(16) . . ?
C33 P1 Ti1 116.30(15) . . ?
C34 Ti1 C35 35.16(13) . . ?
C34 Ti1 C38 35.12(13) . . ?
C35 Ti1 C38 57.93(13) . . ?
C34 Ti1 C43 101.79(13) . . ?
C35 Ti1 C43 135.44(13) . . ?
C38 Ti1 C43 79.13(13) . . ?
C34 Ti1 C37 57.93(15) . . ?
C35 Ti1 C37 57.68(14) . . ?
C38 Ti1 C37 34.29(15) . . ?
C43 Ti1 C37 94.00(15) . . ?
C34 Ti1 C40 146.64(15) . . ?
C35 Ti1 C40 162.32(14) . . ?
C38 Ti1 C40 136.18(13) . . ?
C43 Ti1 C40 57.06(13) . . ?
C37 Ti1 C40 139.80(14) . . ?
C34 Ti1 C36 57.75(15) . . ?
C35 Ti1 C36 34.35(14) . . ?
C38 Ti1 C36 57.28(14) . . ?
C43 Ti1 C36 128.63(15) . . ?
C37 Ti1 C36 34.63(13) . . ?
C40 Ti1 C36 155.33(15) . . ?
C34 Ti1 C39 113.09(14) . . ?
C35 Ti1 C39 144.96(15) . . ?
C38 Ti1 C39 106.11(14) . . ?
C43 Ti1 C39 34.66(15) . . ?
C37 Ti1 C39 128.23(14) . . ?
C40 Ti1 C39 34.61(13) . . ?
C36 Ti1 C39 162.38(13) . . ?
C34 Ti1 C42 121.36(13) . . ?
C35 Ti1 C42 140.68(15) . . ?
C38 Ti1 C42 88.03(13) . . ?
C43 Ti1 C42 34.15(16) . . ?
C37 Ti1 C42 83.22(15) . . ?
C40 Ti1 C42 57.00(15) . . ?
C36 Ti1 C42 112.33(16) . . ?
C39 Ti1 C42 57.43(17) . . ?
C34 Ti1 C41 155.73(13) . . ?
C35 Ti1 C41 157.49(16) . . ?
C38 Ti1 C41 122.03(13) . . ?
C43 Ti1 C41 56.88(14) . . ?
C37 Ti1 C41 108.32(15) . . ?
C40 Ti1 C41 33.99(15) . . ?
C36 Ti1 C41 123.98(16) . . ?
C39 Ti1 C41 57.23(16) . . ?
C42 Ti1 C41 34.45(13) . . ?
C34 Ti1 As1 84.40(10) . . ?
C35 Ti1 As1 83.52(10) . . ?
C38 Ti1 As1 116.98(11) . . ?
C43 Ti1 As1 108.62(13) . . ?
C37 Ti1 As1 139.64(10) . . ?
C40 Ti1 As1 79.79(11) . . ?
C36 Ti1 As1 114.45(10) . . ?
C39 Ti1 As1 77.12(11) . . ?
C42 Ti1 As1 133.22(12) . . ?
C41 Ti1 As1 112.02(12) . . ?
C34 Ti1 P1 123.93(10) . . ?
C35 Ti1 P1 88.81(10) . . ?
C38 Ti1 P1 132.57(12) . . ?
C43 Ti1 P1 132.94(10) . . ?
C37 Ti1 P1 100.70(11) . . ?
C40 Ti1 P1 84.86(10) . . ?
C36 Ti1 P1 76.03(10) . . ?
C39 Ti1 P1 119.02(9) . . ?
C42 Ti1 P1 103.61(11) . . ?
C41 Ti1 P1 76.06(10) . . ?
As1 Ti1 P1 88.05(3) . . ?
C1 As1 Ti1 121.73(10) . . ?
C2 C1 C6 117.5(3) . . ?
C2 C1 As1 115.1(2) . . ?
C6 C1 As1 126.3(2) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 C7 115.5(3) . . ?
C1 C2 C7 123.4(3) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C19 115.1(3) . . ?
C1 C6 C19 125.0(3) . . ?
C8 C7 C12 120.0(3) . . ?
C8 C7 C2 119.1(3) . . ?
C12 C7 C2 120.7(4) . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 C13 119.2(4) . . ?
C7 C8 C13 121.5(3) . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 118.5(4) . . ?
C11 C12 C16 118.8(4) . . ?
C7 C12 C16 122.5(3) . . ?
C8 C13 C14 113.8(4) . . ?
C8 C13 C15 110.0(3) . . ?
C14 C13 C15 110.8(4) . . ?
C8 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 111.3(4) . . ?
C12 C16 C18 111.8(4) . . ?
C17 C16 C18 109.4(4) . . ?
C12 C16 H16 108.1 . . ?
C17 C16 H16 108.1 . . ?
C18 C16 H16 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.7(3) . . ?
C24 C19 C6 120.9(3) . . ?
C20 C19 C6 118.8(3) . . ?
C21 C20 C19 118.9(4) . . ?
C21 C20 C25 119.3(3) . . ?
C19 C20 C25 121.6(3) . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 121.3(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 119.0(3) . . ?
C23 C24 C28 117.2(3) . . ?
C19 C24 C28 123.7(3) . . ?
C20 C25 C26 113.9(3) . . ?
C20 C25 C27 109.6(3) . . ?
C26 C25 C27 110.6(3) . . ?
C20 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C24 114.2(4) . . ?
C30 C28 C29 109.5(4) . . ?
C24 C28 C29 109.9(3) . . ?
C30 C28 H28 107.7 . . ?
C24 C28 H28 107.7 . . ?
C29 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P1 C31 H31A 109.5 . . ?
P1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P1 C32 H32A 109.5 . . ?
P1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P1 C33 H33A 109.5 . . ?
P1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C38 107.0(4) . . ?
C35 C34 Ti1 72.63(19) . . ?
C38 C34 Ti1 72.91(19) . . ?
C35 C34 H34 126.5 . . ?
C38 C34 H34 126.5 . . ?
Ti1 C34 H34 119.9 . . ?
C36 C35 C34 108.4(3) . . ?
C36 C35 Ti1 74.2(2) . . ?
C34 C35 Ti1 72.22(18) . . ?
C36 C35 H35 125.8 . . ?
C34 C35 H35 125.8 . . ?
Ti1 C35 H35 119.6 . . ?
C35 C36 C37 108.1(4) . . ?
C35 C36 Ti1 71.5(2) . . ?
C37 C36 Ti1 72.2(2) . . ?
C35 C36 H36 126.0 . . ?
C37 C36 H36 126.0 . . ?
Ti1 C36 H36 122.0 . . ?
C38 C37 C36 108.0(4) . . ?
C38 C37 Ti1 72.3(2) . . ?
C36 C37 Ti1 73.2(2) . . ?
C38 C37 H37 126.0 . . ?
C36 C37 H37 126.0 . . ?
Ti1 C37 H37 120.3 . . ?
C37 C38 C34 108.6(3) . . ?
C37 C38 Ti1 73.4(2) . . ?
C34 C38 Ti1 71.98(18) . . ?
C37 C38 H38 125.7 . . ?
C34 C38 H38 125.7 . . ?
Ti1 C38 H38 120.6 . . ?
C43 C39 C40 106.3(4) . . ?
C43 C39 Ti1 72.0(2) . . ?
C40 C39 Ti1 72.4(2) . . ?
C43 C39 H39 126.9 . . ?
C40 C39 H39 126.9 . . ?
Ti1 C39 H39 120.6 . . ?
C41 C40 C39 109.1(4) . . ?
C41 C40 Ti1 73.9(2) . . ?
C39 C40 Ti1 73.0(2) . . ?
C41 C40 H40 125.5 . . ?
C39 C40 H40 125.5 . . ?
Ti1 C40 H40 119.4 . . ?
C40 C41 C42 107.9(4) . . ?
C40 C41 Ti1 72.1(2) . . ?
C42 C41 Ti1 72.6(2) . . ?
C40 C41 H41 126.1 . . ?
C42 C41 H41 126.1 . . ?
Ti1 C41 H41 121.0 . . ?
C43 C42 C41 107.3(4) . . ?
C43 C42 Ti1 71.8(2) . . ?
C41 C42 Ti1 73.0(2) . . ?
C43 C42 H42 126.4 . . ?
C41 C42 H42 126.4 . . ?
Ti1 C42 H42 120.7 . . ?
C42 C43 C39 109.4(4) . . ?
C42 C43 Ti1 74.1(2) . . ?
C39 C43 Ti1 73.36(19) . . ?
C42 C43 H43 125.3 . . ?
C39 C43 H43 125.3 . . ?
Ti1 C43 H43 119.0 . . ?
C85 Ti2 C84 34.99(13) . . ?
C85 Ti2 C86 35.12(12) . . ?
C84 Ti2 C86 57.82(13) . . ?
C85 Ti2 C78 101.49(14) . . ?
C84 Ti2 C78 135.23(14) . . ?
C86 Ti2 C78 79.41(14) . . ?
C85 Ti2 C82 58.38(14) . . ?
C84 Ti2 C82 57.85(14) . . ?
C86 Ti2 C82 34.79(15) . . ?
C78 Ti2 C82 95.00(15) . . ?
C85 Ti2 C83 57.49(15) . . ?
C84 Ti2 C83 34.53(14) . . ?
C86 Ti2 C83 56.78(16) . . ?
C78 Ti2 C83 128.96(15) . . ?
C82 Ti2 C83 33.99(15) . . ?
C85 Ti2 C77 121.41(15) . . ?
C84 Ti2 C77 141.50(17) . . ?
C86 Ti2 C77 88.33(15) . . ?
C78 Ti2 C77 34.15(16) . . ?
C82 Ti2 C77 84.03(16) . . ?
C83 Ti2 C77 113.19(17) . . ?
C85 Ti2 C81 155.06(16) . . ?
C84 Ti2 C81 158.19(18) . . ?
C86 Ti2 C81 121.51(17) . . ?
C78 Ti2 C81 56.61(16) . . ?
C82 Ti2 C81 107.95(19) . . ?
C83 Ti2 C81 124.40(19) . . ?
C77 Ti2 C81 33.72(17) . . ?
C85 Ti2 C80 146.33(17) . . ?
C84 Ti2 C80 162.21(16) . . ?
C86 Ti2 C80 136.06(14) . . ?
C78 Ti2 C80 56.66(14) . . ?
C82 Ti2 C80 139.77(16) . . ?
C83 Ti2 C80 155.85(18) . . ?
C77 Ti2 C80 56.28(17) . . ?
C81 Ti2 C80 34.07(18) . . ?
C85 Ti2 C79 113.17(14) . . ?
C84 Ti2 C79 144.73(15) . . ?
C86 Ti2 C79 106.43(14) . . ?
C78 Ti2 C79 34.14(14) . . ?
C82 Ti2 C79 128.86(14) . . ?
C83 Ti2 C79 162.25(15) . . ?
C77 Ti2 C79 56.54(17) . . ?
C81 Ti2 C79 56.71(18) . . ?
C80 Ti2 C79 34.18(15) . . ?
C85 Ti2 As2 83.98(9) . . ?
C84 Ti2 As2 82.99(10) . . ?
C86 Ti2 As2 116.64(10) . . ?
C78 Ti2 As2 107.76(12) . . ?
C82 Ti2 As2 139.47(10) . . ?
C83 Ti2 As2 114.29(10) . . ?
C77 Ti2 As2 132.50(14) . . ?
C81 Ti2 As2 112.57(16) . . ?
C80 Ti2 As2 80.07(13) . . ?
C79 Ti2 As2 77.13(10) . . ?
C85 Ti2 P2A 122.29(13) . . ?
C84 Ti2 P2A 87.33(13) . . ?
C86 Ti2 P2A 128.2(2) . . ?
C78 Ti2 P2A 133.59(12) . . ?
C82 Ti2 P2A 95.4(2) . . ?
C83 Ti2 P2A 72.62(19) . . ?
C77 Ti2 P2A 102.78(15) . . ?
C81 Ti2 P2A 77.16(13) . . ?
C80 Ti2 P2A 88.03(17) . . ?
C79 Ti2 P2A 122.04(16) . . ?
As2 Ti2 P2A 92.49(18) . . ?
C44 As2 Ti2 121.63(9) . . ?
C49 C44 C45 117.0(3) . . ?
C49 C44 As2 115.9(2) . . ?
C45 C44 As2 125.6(3) . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 C50 115.6(3) . . ?
C44 C45 C50 124.7(3) . . ?
C47 C46 C45 122.5(3) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C46 C47 C48 118.4(3) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
C47 C48 C49 121.5(4) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C48 C49 C44 121.0(3) . . ?
C48 C49 C62 115.9(3) . . ?
C44 C49 C62 122.8(3) . . ?
C55 C50 C51 119.0(4) . . ?
C55 C50 C45 119.8(4) . . ?
C51 C50 C45 120.8(3) . . ?
C52 C51 C50 119.3(3) . . ?
C52 C51 C56 118.6(3) . . ?
C50 C51 C56 122.0(3) . . ?
C53 C52 C51 120.9(4) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 121.6(4) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C54 C55 C50 119.2(4) . . ?
C54 C55 C59 119.5(3) . . ?
C50 C55 C59 121.0(4) . . ?
C51 C56 C57 112.6(4) . . ?
C51 C56 C58 111.2(3) . . ?
C57 C56 C58 108.4(3) . . ?
C51 C56 H56 108.2 . . ?
C57 C56 H56 108.2 . . ?
C58 C56 H56 108.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C55 110.4(4) . . ?
C60 C59 C61 111.5(4) . . ?
C55 C59 C61 113.2(5) . . ?
C60 C59 H59 107.1 . . ?
C55 C59 H59 107.1 . . ?
C61 C59 H59 107.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C67 119.8(3) . . ?
C63 C62 C49 120.8(3) . . ?
C67 C62 C49 119.1(3) . . ?
C64 C63 C62 118.2(3) . . ?
C64 C63 C68 118.5(3) . . ?
C62 C63 C68 123.2(3) . . ?
C65 C64 C63 121.8(4) . . ?
C65 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C64 C65 C66 120.0(4) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C67 121.5(4) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 H66 119.2 . . ?
C66 C67 C62 118.6(4) . . ?
C66 C67 C71 119.9(4) . . ?
C62 C67 C71 121.4(3) . . ?
C70 C68 C63 111.3(3) . . ?
C70 C68 C69 108.7(3) . . ?
C63 C68 C69 112.3(3) . . ?
C70 C68 H68 108.1 . . ?
C63 C68 H68 108.1 . . ?
C69 C68 H68 108.1 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 C72 109.6(4) . . ?
C67 C71 C73 113.5(4) . . ?
C72 C71 C73 111.5(4) . . ?
C67 C71 H71 107.3 . . ?
C72 C71 H71 107.3 . . ?
C73 C71 H71 107.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C76A P2A C74A 99.7(4) . . ?
C76A P2A C75A 101.7(5) . . ?
C74A P2A C75A 100.7(4) . . ?
C76A P2A Ti2 118.1(4) . . ?
C74A P2A Ti2 115.3(3) . . ?
C75A P2A Ti2 118.2(3) . . ?
P2A C74A H74A 109.5 . . ?
P2A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
P2A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
P2A C75A H75A 109.5 . . ?
P2A C75A H75B 109.5 . . ?
H75A C75A H75B 109.5 . . ?
P2A C75A H75C 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
P2A C76A H76A 109.5 . . ?
P2A C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
P2A C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C76B P2B C75B 103.1(10) . . ?
C76B P2B C74B 100.5(9) . . ?
C75B P2B C74B 100.2(10) . . ?
C76B P2B Ti2 121.1(7) . . ?
C75B P2B Ti2 112.9(7) . . ?
C74B P2B Ti2 116.1(9) . . ?
P2B C74B H74D 109.5 . . ?
P2B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
P2B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
P2B C75B H75D 109.5 . . ?
P2B C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
P2B C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
P2B C76B H76D 109.5 . . ?
P2B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
P2B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C81 C77 C78 108.5(5) . . ?
C81 C77 Ti2 73.3(2) . . ?
C78 C77 Ti2 72.2(2) . . ?
C81 C77 H77 125.8 . . ?
C78 C77 H77 125.8 . . ?
Ti2 C77 H77 120.4 . . ?
C77 C78 C79 108.2(4) . . ?
C77 C78 Ti2 73.6(2) . . ?
C79 C78 Ti2 74.0(2) . . ?
C77 C78 H78 125.9 . . ?
C79 C78 H78 125.9 . . ?
Ti2 C78 H78 118.4 . . ?
C78 C79 C80 107.2(4) . . ?
C78 C79 Ti2 71.9(2) . . ?
C80 C79 Ti2 72.7(2) . . ?
C78 C79 H79 126.4 . . ?
C80 C79 H79 126.4 . . ?
Ti2 C79 H79 120.8 . . ?
C81 C80 C79 108.1(4) . . ?
C81 C80 Ti2 73.0(3) . . ?
C79 C80 Ti2 73.1(2) . . ?
C81 C80 H80 125.9 . . ?
C79 C80 H80 125.9 . . ?
Ti2 C80 H80 119.8 . . ?
C77 C81 C80 107.9(5) . . ?
C77 C81 Ti2 72.9(2) . . ?
C80 C81 Ti2 73.0(2) . . ?
C77 C81 H81 126.0 . . ?
C80 C81 H81 126.0 . . ?
Ti2 C81 H81 119.9 . . ?
C83 C82 C86 106.7(4) . . ?
C83 C82 Ti2 73.1(3) . . ?
C86 C82 Ti2 71.6(2) . . ?
C83 C82 H82 126.7 . . ?
C86 C82 H82 126.7 . . ?
Ti2 C82 H82 120.5 . . ?
C82 C83 C84 109.7(4) . . ?
C82 C83 Ti2 72.9(3) . . ?
C84 C83 Ti2 71.4(2) . . ?
C82 C83 H83 125.1 . . ?
C84 C83 H83 125.1 . . ?
Ti2 C83 H83 122.2 . . ?
C83 C84 C85 107.6(3) . . ?
C83 C84 Ti2 74.1(2) . . ?
C85 C84 Ti2 71.96(19) . . ?
C83 C84 H84 126.2 . . ?
C85 C84 H84 126.2 . . ?
Ti2 C84 H84 119.6 . . ?
C84 C85 C86 107.3(4) . . ?
C84 C85 Ti2 73.1(2) . . ?
C86 C85 Ti2 73.3(2) . . ?
C84 C85 H85 126.3 . . ?
C86 C85 H85 126.3 . . ?
Ti2 C85 H85 119.3 . . ?
C85 C86 C82 108.6(4) . . ?
C85 C86 Ti2 71.59(19) . . ?
C82 C86 Ti2 73.6(2) . . ?
C85 C86 H86 125.7 . . ?
C82 C86 H86 125.7 . . ?
Ti2 C86 H86 120.9 . . ?
C119 P3 C117 100.4(2) . . ?
C119 P3 C118 101.3(3) . . ?
C117 P3 C118 101.9(3) . . ?
C119 P3 Ti3 116.91(18) . . ?
C117 P3 Ti3 116.21(19) . . ?
C118 P3 Ti3 117.4(2) . . ?
C124 Ti3 C120 34.97(14) . . ?
C124 Ti3 C123 35.18(15) . . ?
C120 Ti3 C123 57.94(15) . . ?
C124 Ti3 C129 102.28(14) . . ?
C120 Ti3 C129 135.34(14) . . ?
C123 Ti3 C129 78.56(15) . . ?
C124 Ti3 C122 58.36(17) . . ?
C120 Ti3 C122 58.18(17) . . ?
C123 Ti3 C122 34.57(17) . . ?
C129 Ti3 C122 92.26(17) . . ?
C124 Ti3 C121 57.98(18) . . ?
C120 Ti3 C121 34.90(18) . . ?
C123 Ti3 C121 57.34(17) . . ?
C129 Ti3 C121 126.89(18) . . ?
C122 Ti3 C121 34.64(17) . . ?
C124 Ti3 C128 112.50(15) . . ?
C120 Ti3 C128 144.85(17) . . ?
C123 Ti3 C128 104.32(15) . . ?
C129 Ti3 C128 34.22(15) . . ?
C122 Ti3 C128 125.90(16) . . ?
C121 Ti3 C128 160.18(16) . . ?
C124 Ti3 C127 145.80(16) . . ?
C120 Ti3 C127 162.67(17) . . ?
C123 Ti3 C127 135.16(14) . . ?
C129 Ti3 C127 56.72(14) . . ?
C122 Ti3 C127 139.08(16) . . ?
C121 Ti3 C127 155.75(19) . . ?
C128 Ti3 C127 34.65(13) . . ?
C124 Ti3 C125 122.98(15) . . ?
C120 Ti3 C125 140.90(17) . . ?
C123 Ti3 C125 89.22(15) . . ?
C129 Ti3 C125 34.46(17) . . ?
C122 Ti3 C125 82.79(16) . . ?
C121 Ti3 C125 111.19(19) . . ?
C128 Ti3 C125 57.18(17) . . ?
C127 Ti3 C125 56.42(15) . . ?
C124 Ti3 C126 156.35(14) . . ?
C120 Ti3 C126 157.86(19) . . ?
C123 Ti3 C126 122.62(16) . . ?
C129 Ti3 C126 56.38(15) . . ?
C122 Ti3 C126 108.46(18) . . ?
C121 Ti3 C126 123.9(2) . . ?
C128 Ti3 C126 56.85(16) . . ?
C127 Ti3 C126 33.77(15) . . ?
C125 Ti3 C126 33.59(15) . . ?
C124 Ti3 As3 82.78(11) . . ?
C120 Ti3 As3 83.01(13) . . ?
C123 Ti3 As3 115.05(13) . . ?
C129 Ti3 As3 109.42(13) . . ?
C122 Ti3 As3 139.09(12) . . ?
C121 Ti3 As3 115.00(15) . . ?
C128 Ti3 As3 78.24(11) . . ?
C127 Ti3 As3 80.49(12) . . ?
C125 Ti3 As3 133.80(12) . . ?
C126 Ti3 As3 112.44(12) . . ?
C124 Ti3 P3 123.38(10) . . ?
C120 Ti3 P3 88.47(11) . . ?
C123 Ti3 P3 132.86(13) . . ?
C129 Ti3 P3 132.75(12) . . ?
C122 Ti3 P3 101.08(14) . . ?
C121 Ti3 P3 76.05(13) . . ?
C128 Ti3 P3 120.46(10) . . ?
C127 Ti3 P3 86.09(10) . . ?
C125 Ti3 P3 102.33(13) . . ?
C126 Ti3 P3 76.44(11) . . ?
As3 Ti3 P3 89.31(4) . . ?
C87 As3 Ti3 123.22(11) . . ?
C88 C87 C92 117.1(4) . . ?
C88 C87 As3 116.1(2) . . ?
C92 C87 As3 124.6(3) . . ?
C89 C88 C87 121.2(3) . . ?
C89 C88 C93 116.3(4) . . ?
C87 C88 C93 122.4(3) . . ?
C90 C89 C88 119.9(5) . . ?
C90 C89 H89 120.1 . . ?
C88 C89 H89 120.1 . . ?
C91 C90 C89 119.6(5) . . ?
C91 C90 H90 120.2 . . ?
C89 C90 H90 120.2 . . ?
C90 C91 C92 122.3(4) . . ?
C90 C91 H91 118.9 . . ?
C92 C91 H91 118.9 . . ?
C91 C92 C87 119.9(4) . . ?
C91 C92 C105 116.1(3) . . ?
C87 C92 C105 123.8(4) . . ?
C94 C93 C98 120.2(3) . . ?
C94 C93 C88 120.7(3) . . ?
C98 C93 C88 119.0(3) . . ?
C95 C94 C93 118.5(3) . . ?
C95 C94 C99 119.2(3) . . ?
C93 C94 C99 122.2(3) . . ?
C96 C95 C94 121.3(3) . . ?
C96 C95 H95 119.4 . . ?
C94 C95 H95 119.4 . . ?
C97 C96 C95 119.5(3) . . ?
C97 C96 H96 120.2 . . ?
C95 C96 H96 120.2 . . ?
C96 C97 C98 121.4(3) . . ?
C96 C97 H97 119.3 . . ?
C98 C97 H97 119.3 . . ?
C97 C98 C93 118.7(3) . . ?
C97 C98 C102 120.2(3) . . ?
C93 C98 C102 120.9(3) . . ?
C101 C99 C100 107.6(3) . . ?
C101 C99 C94 114.0(3) . . ?
C100 C99 C94 109.9(3) . . ?
C101 C99 H99 108.4 . . ?
C100 C99 H99 108.4 . . ?
C94 C99 H99 108.4 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C98 C102 C103 113.7(3) . . ?
C98 C102 C104 109.2(4) . . ?
C103 C102 C104 109.2(4) . . ?
C98 C102 H102 108.2 . . ?
C103 C102 H102 108.2 . . ?
C104 C102 H102 108.2 . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C102 C104 H10J 109.5 . . ?
C102 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C102 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C106 C105 C110 120.1(4) . . ?
C106 C105 C92 120.9(3) . . ?
C110 C105 C92 118.3(4) . . ?
C107 C106 C105 119.1(4) . . ?
C107 C106 C111 118.9(4) . . ?
C105 C106 C111 122.0(4) . . ?
C108 C107 C106 121.0(4) . . ?
C108 C107 H107 119.5 . . ?
C106 C107 H107 119.5 . . ?
C109 C108 C107 119.9(4) . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 121.1(4) . . ?
C108 C109 H109 119.4 . . ?
C110 C109 H109 119.4 . . ?
C109 C110 C105 118.8(4) . . ?
C109 C110 C114 119.6(4) . . ?
C105 C110 C114 121.3(4) . . ?
C106 C111 C113 112.7(5) . . ?
C106 C111 C112 110.3(4) . . ?
C113 C111 C112 110.3(4) . . ?
C106 C111 H111 107.8 . . ?
C113 C111 H111 107.8 . . ?
C112 C111 H111 107.8 . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C110 C114 C116 110.6(4) . . ?
C110 C114 C115 113.7(5) . . ?
C116 C114 C115 110.4(4) . . ?
C110 C114 H114 107.3 . . ?
C116 C114 H114 107.3 . . ?
C115 C114 H114 107.3 . . ?
C114 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C114 C116 H11J 109.5 . . ?
C114 C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
C114 C116 H11L 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
P3 C117 H11M 109.5 . . ?
P3 C117 H11N 109.5 . . ?
H11M C117 H11N 109.5 . . ?
P3 C117 H11O 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
P3 C118 H11P 109.5 . . ?
P3 C118 H11Q 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
P3 C118 H11R 109.5 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
P3 C119 H11S 109.5 . . ?
P3 C119 H11T 109.5 . . ?
H11S C119 H11T 109.5 . . ?
P3 C119 H11U 109.5 . . ?
H11S C119 H11U 109.5 . . ?
H11T C119 H11U 109.5 . . ?
C124 C120 C121 108.0(4) . . ?
C124 C120 Ti3 72.2(2) . . ?
C121 C120 Ti3 73.6(2) . . ?
C124 C120 H120 126.0 . . ?
C121 C120 H120 126.0 . . ?
Ti3 C120 H120 120.0 . . ?
C122 C121 C120 108.3(5) . . ?
C122 C121 Ti3 72.3(3) . . ?
C120 C121 Ti3 71.5(3) . . ?
C122 C121 H121 125.9 . . ?
C120 C121 H121 125.9 . . ?
Ti3 C121 H121 122.0 . . ?
C123 C122 C121 107.4(5) . . ?
C123 C122 Ti3 72.1(3) . . ?
C121 C122 Ti3 73.0(3) . . ?
C123 C122 H122 126.3 . . ?
C121 C122 H122 126.3 . . ?
Ti3 C122 H122 120.4 . . ?
C122 C123 C124 109.0(4) . . ?
C122 C123 Ti3 73.4(2) . . ?
C124 C123 Ti3 72.0(2) . . ?
C122 C123 H123 125.5 . . ?
C124 C123 H123 125.5 . . ?
Ti3 C123 H123 120.9 . . ?
C120 C124 C123 107.3(4) . . ?
C120 C124 Ti3 72.8(2) . . ?
C123 C124 Ti3 72.8(2) . . ?
C120 C124 H124 126.3 . . ?
C123 C124 H124 126.3 . . ?
Ti3 C124 H124 119.8 . . ?
C126 C125 C129 107.4(4) . . ?
C126 C125 Ti3 74.0(2) . . ?
C129 C125 Ti3 71.4(2) . . ?
C126 C125 H125 126.3 . . ?
C129 C125 H125 126.3 . . ?
Ti3 C125 H125 120.2 . . ?
C125 C126 C127 108.6(4) . . ?
C125 C126 Ti3 72.4(2) . . ?
C127 C126 Ti3 72.1(2) . . ?
C125 C126 H126 125.7 . . ?
C127 C126 H126 125.7 . . ?
Ti3 C126 H126 121.4 . . ?
C126 C127 C128 108.5(4) . . ?
C126 C127 Ti3 74.1(2) . . ?
C128 C127 Ti3 72.7(2) . . ?
C126 C127 H127 125.8 . . ?
C128 C127 H127 125.8 . . ?
Ti3 C127 H127 119.3 . . ?
C129 C128 C127 106.2(4) . . ?
C129 C128 Ti3 71.8(2) . . ?
C127 C128 Ti3 72.7(2) . . ?
C129 C128 H128 126.9 . . ?
C127 C128 H128 126.9 . . ?
Ti3 C128 H128 120.6 . . ?
C128 C129 C125 109.3(4) . . ?
C128 C129 Ti3 74.0(2) . . ?
C125 C129 Ti3 74.1(2) . . ?
C128 C129 H129 125.4 . . ?
C125 C129 H129 125.4 . . ?
Ti3 C129 H129 118.3 . . ?
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
P1 C32 1.824(4) . ?
P1 C31 1.831(5) . ?
P1 C33 1.838(4) . ?
P1 Ti1 2.5545(11) . ?
Ti1 C34 2.338(3) . ?
Ti1 C35 2.344(3) . ?
Ti1 C38 2.350(3) . ?
Ti1 C43 2.363(3) . ?
Ti1 C37 2.365(4) . ?
Ti1 C40 2.374(3) . ?
Ti1 C36 2.378(4) . ?
Ti1 C39 2.380(4) . ?
Ti1 C42 2.392(4) . ?
Ti1 C41 2.397(3) . ?
Ti1 As1 2.4726(8) . ?
As1 C1 1.989(3) . ?
C1 C2 1.415(5) . ?
C1 C6 1.418(4) . ?
C2 C3 1.396(5) . ?
C2 C7 1.513(5) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(5) . ?
C5 H5 0.9500 . ?
C6 C19 1.506(5) . ?
C7 C8 1.410(6) . ?
C7 C12 1.416(5) . ?
C8 C9 1.398(5) . ?
C8 C13 1.514(5) . ?
C9 C10 1.384(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C12 C16 1.514(6) . ?
C13 C14 1.535(6) . ?
C13 C15 1.540(6) . ?
C13 H13 1.0000 . ?
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 1.536(6) . ?
C16 C18 1.545(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.408(5) . ?
C19 C20 1.414(5) . ?
C20 C21 1.392(5) . ?
C20 C25 1.519(6) . ?
C21 C22 1.380(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(5) . ?
C23 H23 0.9500 . ?
C24 C28 1.529(5) . ?
C25 C26 1.527(5) . ?
C25 C27 1.529(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.521(7) . ?
C28 C29 1.541(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.414(5) . ?
C34 C38 1.414(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.411(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C43 1.413(6) . ?
C39 C40 1.414(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.419(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.396(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
Ti2 C85 2.329(3) . ?
Ti2 C84 2.343(3) . ?
Ti2 C86 2.350(4) . ?
Ti2 C78 2.370(4) . ?
Ti2 C82 2.375(4) . ?
Ti2 C83 2.378(5) . ?
Ti2 C77 2.387(4) . ?
Ti2 C81 2.392(4) . ?
Ti2 C80 2.392(4) . ?
Ti2 C79 2.397(4) . ?
Ti2 As2 2.4638(9) . ?
Ti2 P2A 2.549(3) . ?
As2 C44 1.985(3) . ?
C44 C49 1.421(5) . ?
C44 C45 1.427(4) . ?
C45 C46 1.390(5) . ?
C45 C50 1.495(5) . ?
C46 C47 1.378(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(5) . ?
C48 H48 0.9500 . ?
C49 C62 1.516(4) . ?
C50 C55 1.415(5) . ?
C50 C51 1.418(5) . ?
C51 C52 1.406(5) . ?
C51 C56 1.527(5) . ?
C52 C53 1.379(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.369(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.399(6) . ?
C54 H54 0.9500 . ?
C55 C59 1.520(6) . ?
C56 C57 1.533(6) . ?
C56 C58 1.542(5) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.514(8) . ?
C59 C61 1.535(7) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.410(5) . ?
C62 C67 1.416(5) . ?
C63 C64 1.405(5) . ?
C63 C68 1.516(5) . ?
C64 C65 1.362(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.369(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.394(5) . ?
C66 H66 0.9500 . ?
C67 C71 1.520(5) . ?
C68 C70 1.515(5) . ?
C68 C69 1.537(5) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.524(7) . ?
C71 C73 1.530(5) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
P2A C76A 1.817(9) . ?
P2A C74A 1.822(7) . ?
P2A C75A 1.833(8) . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
P2B C76B 1.797(14) . ?
P2B C75B 1.818(14) . ?
P2B C74B 1.828(16) . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77 C81 1.386(7) . ?
C77 C78 1.397(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.399(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.408(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.402(7) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.389(6) . ?
C82 C86 1.413(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.401(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.404(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.412(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
P3 C119 1.832(5) . ?
P3 C117 1.833(5) . ?
P3 C118 1.841(6) . ?
P3 Ti3 2.5526(13) . ?
Ti3 C124 2.333(4) . ?
Ti3 C120 2.341(4) . ?
Ti3 C123 2.344(4) . ?
Ti3 C129 2.360(4) . ?
Ti3 C122 2.360(4) . ?
Ti3 C121 2.369(4) . ?
Ti3 C128 2.389(4) . ?
Ti3 C127 2.389(3) . ?
Ti3 C125 2.395(4) . ?
Ti3 C126 2.414(4) . ?
Ti3 As3 2.4659(9) . ?
As3 C87 2.008(4) . ?
C87 C88 1.408(6) . ?
C87 C92 1.420(5) . ?
C88 C89 1.396(6) . ?
C88 C93 1.509(4) . ?
C89 C90 1.393(6) . ?
C89 H89 0.9500 . ?
C90 C91 1.350(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.388(7) . ?
C91 H91 0.9500 . ?
C92 C105 1.504(6) . ?
C93 C94 1.404(5) . ?
C93 C98 1.414(5) . ?
C94 C95 1.395(5) . ?
C94 C99 1.534(4) . ?
C95 C96 1.384(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.380(5) . ?
C96 H96 0.9500 . ?
C97 C98 1.386(5) . ?
C97 H97 0.9500 . ?
C98 C102 1.521(5) . ?
C99 C101 1.520(5) . ?
C99 C100 1.533(6) . ?
C99 H99 1.0000 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C103 1.537(5) . ?
C102 C104 1.537(7) . ?
C102 H102 1.0000 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C106 1.397(6) . ?
C105 C110 1.413(5) . ?
C106 C107 1.392(7) . ?
C106 C111 1.534(5) . ?
C107 C108 1.381(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.375(7) . ?
C108 H108 0.9500 . ?
C109 C110 1.389(6) . ?
C109 H109 0.9500 . ?
C110 C114 1.515(6) . ?
C111 C113 1.536(9) . ?
C111 C112 1.553(7) . ?
C111 H111 1.0000 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 C116 1.526(8) . ?
C114 C115 1.541(6) . ?
C114 H114 1.0000 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C118 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C119 H11S 0.9800 . ?
C119 H11T 0.9800 . ?
C119 H11U 0.9800 . ?
C120 C124 1.404(6) . ?
C120 C121 1.413(7) . ?
C120 H120 0.9500 . ?
C121 C122 1.408(7) . ?
C121 H121 0.9500 . ?
C122 C123 1.398(7) . ?
C122 H122 0.9500 . ?
C123 C124 1.413(6) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 C126 1.390(6) . ?
C125 C129 1.409(7) . ?
C125 H125 0.9500 . ?
C126 C127 1.395(7) . ?
C126 H126 0.9500 . ?
C127 C128 1.423(6) . ?
C127 H127 0.9500 . ?
C128 C129 1.398(6) . ?
C128 H128 0.9500 . ?
C129 H129 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
C6 C1 C2 C3 -3.3(5) . . . . ?
As1 C1 C2 C3 -171.8(3) . . . . ?
C6 C1 C2 C7 171.9(3) . . . . ?
As1 C1 C2 C7 3.5(4) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C7 C2 C3 C4 -175.3(4) . . . . ?
C2 C3 C4 C5 3.1(6) . . . . ?
C3 C4 C5 C6 -3.6(6) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
C4 C5 C6 C19 174.6(4) . . . . ?
C2 C1 C6 C5 2.9(5) . . . . ?
As1 C1 C6 C5 169.9(3) . . . . ?
C2 C1 C6 C19 -170.5(3) . . . . ?
As1 C1 C6 C19 -3.5(5) . . . . ?
C3 C2 C7 C8 101.4(4) . . . . ?
C1 C2 C7 C8 -74.1(5) . . . . ?
C3 C2 C7 C12 -74.8(5) . . . . ?
C1 C2 C7 C12 109.7(4) . . . . ?
C12 C7 C8 C9 -2.9(6) . . . . ?
C2 C7 C8 C9 -179.2(4) . . . . ?
C12 C7 C8 C13 172.0(4) . . . . ?
C2 C7 C8 C13 -4.2(6) . . . . ?
C7 C8 C9 C10 2.5(6) . . . . ?
C13 C8 C9 C10 -172.5(4) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C9 C10 C11 C12 -2.5(7) . . . . ?
C10 C11 C12 C7 2.0(7) . . . . ?
C10 C11 C12 C16 176.6(4) . . . . ?
C8 C7 C12 C11 0.7(6) . . . . ?
C2 C7 C12 C11 176.9(4) . . . . ?
C8 C7 C12 C16 -173.6(4) . . . . ?
C2 C7 C12 C16 2.5(6) . . . . ?
C9 C8 C13 C14 -38.2(6) . . . . ?
C7 C8 C13 C14 146.9(4) . . . . ?
C9 C8 C13 C15 86.8(5) . . . . ?
C7 C8 C13 C15 -88.1(5) . . . . ?
C11 C12 C16 C17 -71.7(5) . . . . ?
C7 C12 C16 C17 102.6(5) . . . . ?
C11 C12 C16 C18 50.9(5) . . . . ?
C7 C12 C16 C18 -134.8(4) . . . . ?
C5 C6 C19 C24 68.9(5) . . . . ?
C1 C6 C19 C24 -117.4(4) . . . . ?
C5 C6 C19 C20 -102.6(4) . . . . ?
C1 C6 C19 C20 71.1(5) . . . . ?
C24 C19 C20 C21 2.5(5) . . . . ?
C6 C19 C20 C21 174.1(3) . . . . ?
C24 C19 C20 C25 -172.1(3) . . . . ?
C6 C19 C20 C25 -0.4(5) . . . . ?
C19 C20 C21 C22 -1.1(6) . . . . ?
C25 C20 C21 C22 173.6(3) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C22 C23 C24 C19 0.4(6) . . . . ?
C22 C23 C24 C28 -176.3(4) . . . . ?
C20 C19 C24 C23 -2.1(5) . . . . ?
C6 C19 C24 C23 -173.6(3) . . . . ?
C20 C19 C24 C28 174.4(3) . . . . ?
C6 C19 C24 C28 2.9(5) . . . . ?
C21 C20 C25 C26 44.2(4) . . . . ?
C19 C20 C25 C26 -141.3(3) . . . . ?
C21 C20 C25 C27 -80.3(4) . . . . ?
C19 C20 C25 C27 94.1(4) . . . . ?
C23 C24 C28 C30 -49.7(5) . . . . ?
C19 C24 C28 C30 133.7(4) . . . . ?
C23 C24 C28 C29 73.8(5) . . . . ?
C19 C24 C28 C29 -102.8(4) . . . . ?
C38 C34 C35 C36 -0.6(4) . . . . ?
Ti1 C34 C35 C36 -65.9(2) . . . . ?
C38 C34 C35 Ti1 65.3(2) . . . . ?
C34 C35 C36 C37 1.3(4) . . . . ?
Ti1 C35 C36 C37 -63.4(3) . . . . ?
C34 C35 C36 Ti1 64.6(2) . . . . ?
C35 C36 C37 C38 -1.5(4) . . . . ?
Ti1 C36 C37 C38 -64.4(3) . . . . ?
C35 C36 C37 Ti1 62.9(3) . . . . ?
C36 C37 C38 C34 1.1(4) . . . . ?
Ti1 C37 C38 C34 -63.8(2) . . . . ?
C36 C37 C38 Ti1 65.0(3) . . . . ?
C35 C34 C38 C37 -0.4(4) . . . . ?
Ti1 C34 C38 C37 64.8(3) . . . . ?
C35 C34 C38 Ti1 -65.1(2) . . . . ?
C43 C39 C40 C41 1.1(4) . . . . ?
Ti1 C39 C40 C41 65.6(3) . . . . ?
C43 C39 C40 Ti1 -64.5(2) . . . . ?
C39 C40 C41 C42 -0.8(4) . . . . ?
Ti1 C40 C41 C42 64.2(3) . . . . ?
C39 C40 C41 Ti1 -65.0(2) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
Ti1 C41 C42 C43 64.0(3) . . . . ?
C40 C41 C42 Ti1 -63.9(2) . . . . ?
C41 C42 C43 C39 0.6(4) . . . . ?
Ti1 C42 C43 C39 65.4(2) . . . . ?
C41 C42 C43 Ti1 -64.8(3) . . . . ?
C40 C39 C43 C42 -1.1(4) . . . . ?
Ti1 C39 C43 C42 -65.9(3) . . . . ?
C40 C39 C43 Ti1 64.8(2) . . . . ?
C49 C44 C45 C46 -2.5(5) . . . . ?
As2 C44 C45 C46 -167.8(2) . . . . ?
C49 C44 C45 C50 172.6(3) . . . . ?
As2 C44 C45 C50 7.4(5) . . . . ?
C44 C45 C46 C47 -0.2(5) . . . . ?
C50 C45 C46 C47 -175.8(3) . . . . ?
C45 C46 C47 C48 2.5(6) . . . . ?
C46 C47 C48 C49 -1.8(5) . . . . ?
C47 C48 C49 C44 -1.0(5) . . . . ?
C47 C48 C49 C62 172.7(3) . . . . ?
C45 C44 C49 C48 3.2(5) . . . . ?
As2 C44 C49 C48 169.8(2) . . . . ?
C45 C44 C49 C62 -170.2(3) . . . . ?
As2 C44 C49 C62 -3.5(4) . . . . ?
C46 C45 C50 C55 103.1(4) . . . . ?
C44 C45 C50 C55 -72.2(5) . . . . ?
C46 C45 C50 C51 -68.9(4) . . . . ?
C44 C45 C50 C51 115.8(4) . . . . ?
C55 C50 C51 C52 -0.1(6) . . . . ?
C45 C50 C51 C52 171.9(3) . . . . ?
C55 C50 C51 C56 -177.3(3) . . . . ?
C45 C50 C51 C56 -5.3(5) . . . . ?
C50 C51 C52 C53 0.0(6) . . . . ?
C56 C51 C52 C53 177.3(4) . . . . ?
C51 C52 C53 C54 0.5(7) . . . . ?
C52 C53 C54 C55 -1.0(7) . . . . ?
C53 C54 C55 C50 0.9(7) . . . . ?
C53 C54 C55 C59 -173.3(4) . . . . ?
C51 C50 C55 C54 -0.3(6) . . . . ?
C45 C50 C55 C54 -172.5(4) . . . . ?
C51 C50 C55 C59 173.8(4) . . . . ?
C45 C50 C55 C59 1.7(6) . . . . ?
C52 C51 C56 C57 48.9(4) . . . . ?
C50 C51 C56 C57 -133.9(4) . . . . ?
C52 C51 C56 C58 -72.9(5) . . . . ?
C50 C51 C56 C58 104.3(4) . . . . ?
C54 C55 C59 C60 84.4(5) . . . . ?
C50 C55 C59 C60 -89.7(5) . . . . ?
C54 C55 C59 C61 -41.3(6) . . . . ?
C50 C55 C59 C61 144.6(4) . . . . ?
C48 C49 C62 C63 73.7(5) . . . . ?
C44 C49 C62 C63 -112.7(4) . . . . ?
C48 C49 C62 C67 -99.7(4) . . . . ?
C44 C49 C62 C67 73.9(5) . . . . ?
C67 C62 C63 C64 -3.9(6) . . . . ?
C49 C62 C63 C64 -177.2(4) . . . . ?
C67 C62 C63 C68 172.0(4) . . . . ?
C49 C62 C63 C68 -1.4(6) . . . . ?
C62 C63 C64 C65 1.6(6) . . . . ?
C68 C63 C64 C65 -174.4(4) . . . . ?
C63 C64 C65 C66 0.7(7) . . . . ?
C64 C65 C66 C67 -0.8(7) . . . . ?
C65 C66 C67 C62 -1.5(7) . . . . ?
C65 C66 C67 C71 174.6(4) . . . . ?
C63 C62 C67 C66 3.8(6) . . . . ?
C49 C62 C67 C66 177.3(4) . . . . ?
C63 C62 C67 C71 -172.1(4) . . . . ?
C49 C62 C67 C71 1.3(6) . . . . ?
C64 C63 C68 C70 71.5(4) . . . . ?
C62 C63 C68 C70 -104.3(4) . . . . ?
C64 C63 C68 C69 -50.7(5) . . . . ?
C62 C63 C68 C69 133.5(4) . . . . ?
C66 C67 C71 C72 -81.6(5) . . . . ?
C62 C67 C71 C72 94.3(5) . . . . ?
C66 C67 C71 C73 43.8(6) . . . . ?
C62 C67 C71 C73 -140.3(4) . . . . ?
C81 C77 C78 C79 -1.6(5) . . . . ?
Ti2 C77 C78 C79 -66.4(3) . . . . ?
C81 C77 C78 Ti2 64.9(3) . . . . ?
C77 C78 C79 C80 1.6(4) . . . . ?
Ti2 C78 C79 C80 -64.6(2) . . . . ?
C77 C78 C79 Ti2 66.2(3) . . . . ?
C78 C79 C80 C81 -1.0(4) . . . . ?
Ti2 C79 C80 C81 -65.1(3) . . . . ?
C78 C79 C80 Ti2 64.0(2) . . . . ?
C78 C77 C81 C80 0.9(5) . . . . ?
Ti2 C77 C81 C80 65.1(3) . . . . ?
C78 C77 C81 Ti2 -64.2(3) . . . . ?
C79 C80 C81 C77 0.1(5) . . . . ?
Ti2 C80 C81 C77 -65.1(3) . . . . ?
C79 C80 C81 Ti2 65.1(3) . . . . ?
C86 C82 C83 C84 2.0(5) . . . . ?
Ti2 C82 C83 C84 -62.3(3) . . . . ?
C86 C82 C83 Ti2 64.2(3) . . . . ?
C82 C83 C84 C85 -1.4(5) . . . . ?
Ti2 C83 C84 C85 -64.7(2) . . . . ?
C82 C83 C84 Ti2 63.2(3) . . . . ?
C83 C84 C85 C86 0.3(4) . . . . ?
Ti2 C84 C85 C86 -65.8(2) . . . . ?
C83 C84 C85 Ti2 66.1(3) . . . . ?
C84 C85 C86 C82 0.9(4) . . . . ?
Ti2 C85 C86 C82 -64.7(3) . . . . ?
C84 C85 C86 Ti2 65.6(2) . . . . ?
C83 C82 C86 C85 -1.8(5) . . . . ?
Ti2 C82 C86 C85 63.5(2) . . . . ?
C83 C82 C86 Ti2 -65.2(3) . . . . ?
C92 C87 C88 C89 -1.3(5) . . . . ?
As3 C87 C88 C89 -165.4(3) . . . . ?
C92 C87 C88 C93 174.4(3) . . . . ?
As3 C87 C88 C93 10.4(5) . . . . ?
C87 C88 C89 C90 -0.8(7) . . . . ?
C93 C88 C89 C90 -176.8(4) . . . . ?
C88 C89 C90 C91 2.6(8) . . . . ?
C89 C90 C91 C92 -2.2(9) . . . . ?
C90 C91 C92 C87 0.0(7) . . . . ?
C90 C91 C92 C105 175.4(5) . . . . ?
C88 C87 C92 C91 1.8(6) . . . . ?
As3 C87 C92 C91 164.3(3) . . . . ?
C88 C87 C92 C105 -173.3(4) . . . . ?
As3 C87 C92 C105 -10.8(6) . . . . ?
C89 C88 C93 C94 -76.9(5) . . . . ?
C87 C88 C93 C94 107.1(4) . . . . ?
C89 C88 C93 C98 100.6(4) . . . . ?
C87 C88 C93 C98 -75.4(5) . . . . ?
C98 C93 C94 C95 6.9(6) . . . . ?
C88 C93 C94 C95 -175.7(4) . . . . ?
C98 C93 C94 C99 -170.1(4) . . . . ?
C88 C93 C94 C99 7.4(6) . . . . ?
C93 C94 C95 C96 -3.5(6) . . . . ?
C99 C94 C95 C96 173.6(4) . . . . ?
C94 C95 C96 C97 -1.6(7) . . . . ?
C95 C96 C97 C98 3.2(7) . . . . ?
C96 C97 C98 C93 0.2(6) . . . . ?
C96 C97 C98 C102 -174.6(4) . . . . ?
C94 C93 C98 C97 -5.3(6) . . . . ?
C88 C93 C98 C97 177.2(4) . . . . ?
C94 C93 C98 C102 169.4(4) . . . . ?
C88 C93 C98 C102 -8.1(6) . . . . ?
C95 C94 C99 C101 38.7(5) . . . . ?
C93 C94 C99 C101 -144.4(4) . . . . ?
C95 C94 C99 C100 -82.2(5) . . . . ?
C93 C94 C99 C100 94.7(4) . . . . ?
C97 C98 C102 C103 -40.8(6) . . . . ?
C93 C98 C102 C103 144.6(4) . . . . ?
C97 C98 C102 C104 81.4(5) . . . . ?
C93 C98 C102 C104 -93.2(5) . . . . ?
C91 C92 C105 C106 71.5(6) . . . . ?
C87 C92 C105 C106 -113.2(5) . . . . ?
C91 C92 C105 C110 -99.1(5) . . . . ?
C87 C92 C105 C110 76.1(6) . . . . ?
C110 C105 C106 C107 -1.5(7) . . . . ?
C92 C105 C106 C107 -172.0(4) . . . . ?
C110 C105 C106 C111 175.8(5) . . . . ?
C92 C105 C106 C111 5.3(7) . . . . ?
C105 C106 C107 C108 0.5(8) . . . . ?
C111 C106 C107 C108 -176.9(5) . . . . ?
C106 C107 C108 C109 0.1(9) . . . . ?
C107 C108 C109 C110 0.4(8) . . . . ?
C108 C109 C110 C105 -1.4(8) . . . . ?
C108 C109 C110 C114 172.8(5) . . . . ?
C106 C105 C110 C109 2.0(7) . . . . ?
C92 C105 C110 C109 172.7(4) . . . . ?
C106 C105 C110 C114 -172.1(4) . . . . ?
C92 C105 C110 C114 -1.4(6) . . . . ?
C107 C106 C111 C113 -48.9(6) . . . . ?
C105 C106 C111 C113 133.7(5) . . . . ?
C107 C106 C111 C112 74.8(7) . . . . ?
C105 C106 C111 C112 -102.5(5) . . . . ?
C109 C110 C114 C116 -80.9(6) . . . . ?
C105 C110 C114 C116 93.1(5) . . . . ?
C109 C110 C114 C115 43.9(6) . . . . ?
C105 C110 C114 C115 -142.0(4) . . . . ?
C124 C120 C121 C122 1.1(4) . . . . ?
Ti3 C120 C121 C122 -63.4(3) . . . . ?
C124 C120 C121 Ti3 64.5(3) . . . . ?
C120 C121 C122 C123 -1.5(5) . . . . ?
Ti3 C121 C122 C123 -64.4(3) . . . . ?
C120 C121 C122 Ti3 62.8(3) . . . . ?
C121 C122 C123 C124 1.4(5) . . . . ?
Ti3 C122 C123 C124 -63.6(3) . . . . ?
C121 C122 C123 Ti3 65.0(3) . . . . ?
C121 C120 C124 C123 -0.2(4) . . . . ?
Ti3 C120 C124 C123 65.2(2) . . . . ?
C121 C120 C124 Ti3 -65.4(3) . . . . ?
C122 C123 C124 C120 -0.7(4) . . . . ?
Ti3 C123 C124 C120 -65.2(2) . . . . ?
C122 C123 C124 Ti3 64.5(3) . . . . ?
C129 C125 C126 C127 0.6(4) . . . . ?
Ti3 C125 C126 C127 -63.5(3) . . . . ?
C129 C125 C126 Ti3 64.1(3) . . . . ?
C125 C126 C127 C128 -1.4(4) . . . . ?
Ti3 C126 C127 C128 -65.1(2) . . . . ?
C125 C126 C127 Ti3 63.7(3) . . . . ?
C126 C127 C128 C129 1.6(4) . . . . ?
Ti3 C127 C128 C129 -64.4(2) . . . . ?
C126 C127 C128 Ti3 66.0(3) . . . . ?
C127 C128 C129 C125 -1.3(4) . . . . ?
Ti3 C128 C129 C125 -66.3(3) . . . . ?
C127 C128 C129 Ti3 65.0(2) . . . . ?
C126 C125 C129 C128 0.5(4) . . . . ?
Ti3 C125 C129 C128 66.2(3) . . . . ?
C126 C125 C129 Ti3 -65.8(3) . . . . ?
