#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:14:23 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705361.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_7705361
loop_
_publ_author_name
'Ziółkowska, Aleksandra'
'Szynkiewicz, Natalia'
'Pikies, Jerzy'
'Ponikiewski, Łukasz'
_publ_section_title
;
 Synthesis of compounds with C-P-P and C[double bond, length as m-dash]P-P
 bond systems based on the phospha-Wittig reaction.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13635
_journal_page_last               13646
_journal_paper_doi               10.1039/d0dt02728f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C52 H88 Cl1 N2 O2 P2 Si1 Ti1, 0.5(C6 H14)'
_chemical_formula_sum            'C55 H95 Cl N2 O2 P2 Si Ti'
_chemical_formula_weight         989.7
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-08-26T11:28:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-09-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                100.356(3)
_cell_angle_beta                 91.107(3)
_cell_angle_gamma                95.680(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9454(4)
_cell_length_b                   10.3200(5)
_cell_length_c                   27.9616(10)
_cell_measurement_reflns_used    13197
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.22
_cell_measurement_wavelength     0.71073
_cell_volume                     2807.2(2)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      ' 337 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26152
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.215
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     598
_refine_ls_number_reflns         13376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0963
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1591P)²+4.2384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2533
_refine_ls_wR_factor_ref         0.2881
_reflns_Friedel_coverage         0
_reflns_number_gt                8910
_reflns_number_total             13376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02728f2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7705360--7705366.cif.'
_cod_database_code               7705361
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.96
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2440(4) 0.4555(4) 0.68560(15) 0.0322(8) Uani 1 1 d . . . . .
C2 C 0.3165(4) 0.3668(4) 0.70559(16) 0.0352(9) Uani 1 1 d . . . . .
C3 C 0.2584(4) 0.2363(4) 0.70052(17) 0.0375(9) Uani 1 1 d . . . . .
H3 H 0.305175 0.174211 0.7138 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1351(5) 0.1951(4) 0.67678(17) 0.0387(9) Uani 1 1 d . . . . .
H4 H 0.097312 0.105639 0.673756 0.046 Uiso 1 1 calc R U . . .
C5 C 0.0665(4) 0.2847(4) 0.65737(17) 0.0395(10) Uani 1 1 d . . . . .
H5 H -0.018758 0.255373 0.641068 0.047 Uiso 1 1 calc R U . . .
C6 C 0.1179(4) 0.4167(4) 0.66089(16) 0.0349(9) Uani 1 1 d . . . . .
C7 C 0.4549(4) 0.4065(4) 0.73033(17) 0.0365(9) Uani 1 1 d . . . . .
H7 H 0.474107 0.504619 0.733333 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4640(5) 0.3749(5) 0.78139(18) 0.0459(11) Uani 1 1 d . . . . .
H8A H 0.55398 0.407536 0.796125 0.069 Uiso 1 1 calc R U . . .
H8B H 0.44865 0.278802 0.779594 0.069 Uiso 1 1 calc R U . . .
H8C H 0.395249 0.417906 0.801285 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5635(5) 0.3424(5) 0.69862(19) 0.0441(10) Uani 1 1 d . . . . .
H9A H 0.652679 0.370094 0.714763 0.066 Uiso 1 1 calc R U . . .
H9B H 0.561717 0.370485 0.666959 0.066 Uiso 1 1 calc R U . . .
H9C H 0.545363 0.245794 0.69389 0.066 Uiso 1 1 calc R U . . .
C10 C 0.0467(5) 0.5086(4) 0.6348(2) 0.0446(11) Uani 1 1 d . . . . .
H10 H 0.086504 0.601545 0.647634 0.054 Uiso 1 1 calc R U . . .
C11 C -0.1050(6) 0.5012(7) 0.6415(2) 0.0609(15) Uani 1 1 d . . . . .
H11A H -0.143687 0.564964 0.624512 0.091 Uiso 1 1 calc R U . . .
H11B H -0.122807 0.522376 0.676213 0.091 Uiso 1 1 calc R U . . .
H11C H -0.146415 0.411624 0.627977 0.091 Uiso 1 1 calc R U . . .
C12 C 0.0698(7) 0.4777(8) 0.5806(2) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.028137 0.541298 0.564402 0.114 Uiso 1 1 calc R U . . .
H12B H 0.028888 0.387807 0.567144 0.114 Uiso 1 1 calc R U . . .
H12C H 0.167072 0.483916 0.575192 0.114 Uiso 1 1 calc R U . . .
C13 C 0.4220(5) 0.5330(4) 0.61704(17) 0.0396(10) Uani 1 1 d . . . . .
H13A H 0.39279 0.555749 0.586179 0.059 Uiso 1 1 calc R U . . .
H13B H 0.382636 0.443301 0.61898 0.059 Uiso 1 1 calc R U . . .
H13C H 0.520843 0.536887 0.618824 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3756(4) 0.6295(4) 0.65853(15) 0.0327(8) Uani 1 1 d . . . . .
C15 C 0.4240(4) 0.7769(4) 0.66451(15) 0.0321(8) Uani 1 1 d . . . . .
H15 H 0.341207 0.822483 0.673094 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4706(4) 0.8238(4) 0.61816(15) 0.0327(8) Uani 1 1 d . . . . .
C17 C 0.4030(4) 0.9394(4) 0.60597(16) 0.0353(9) Uani 1 1 d . . . . .
H17A H 0.411192 1.011712 0.634189 0.053 Uiso 1 1 calc R U . . .
H17B H 0.307112 0.911334 0.597511 0.053 Uiso 1 1 calc R U . . .
H17C H 0.44674 0.969904 0.578316 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5970(5) 0.7886(4) 0.54614(16) 0.0346(9) Uani 1 1 d . . . . .
C19 C 0.7364(5) 0.8265(4) 0.54122(17) 0.0386(9) Uani 1 1 d . . . . .
C20 C 0.7834(5) 0.8353(4) 0.49523(18) 0.0432(10) Uani 1 1 d . . . . .
H20 H 0.876334 0.861609 0.491625 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6963(5) 0.8062(4) 0.45476(18) 0.0439(11) Uani 1 1 d . . . . .
H21 H 0.729371 0.811714 0.423466 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5605(5) 0.7688(4) 0.46004(17) 0.0420(10) Uani 1 1 d . . . . .
H22 H 0.501089 0.750397 0.432076 0.05 Uiso 1 1 calc R U . . .
C23 C 0.5084(5) 0.7575(4) 0.50530(17) 0.0384(9) Uani 1 1 d . . . . .
C24 C 0.8288(5) 0.8620(5) 0.58611(18) 0.0429(10) Uani 1 1 d . . . . .
H24 H 0.797345 0.802163 0.608985 0.052 Uiso 1 1 calc R U . . .
C25 C 0.9781(5) 0.8459(6) 0.5775(2) 0.0579(14) Uani 1 1 d . . . . .
H25A H 1.027169 0.855339 0.608916 0.087 Uiso 1 1 calc R U . . .
H25B H 1.0163 0.914006 0.559914 0.087 Uiso 1 1 calc R U . . .
H25C H 0.986515 0.757998 0.558314 0.087 Uiso 1 1 calc R U . . .
C26 C 0.8151(5) 1.0047(5) 0.61162(18) 0.0468(11) Uani 1 1 d . . . . .
H26A H 0.869514 1.024459 0.642135 0.07 Uiso 1 1 calc R U . . .
H26B H 0.720031 1.014301 0.618591 0.07 Uiso 1 1 calc R U . . .
H26C H 0.847012 1.066322 0.590395 0.07 Uiso 1 1 calc R U . . .
C27 C 0.3587(4) 0.7105(4) 0.50754(16) 0.0359(9) Uani 1 1 d . . . . .
H27 H 0.336186 0.717632 0.542556 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3263(5) 0.5655(5) 0.48264(17) 0.0419(10) Uani 1 1 d . . . . .
H28A H 0.230507 0.537341 0.486106 0.063 Uiso 1 1 calc R U . . .
H28B H 0.382107 0.509847 0.497874 0.063 Uiso 1 1 calc R U . . .
H28C H 0.345634 0.556456 0.448034 0.063 Uiso 1 1 calc R U . . .
C29 C 0.2692(6) 0.7970(5) 0.48454(19) 0.0501(12) Uani 1 1 d . . . . .
H29A H 0.173963 0.768892 0.488978 0.075 Uiso 1 1 calc R U . . .
H29B H 0.285833 0.787551 0.449714 0.075 Uiso 1 1 calc R U . . .
H29C H 0.290653 0.889813 0.500207 0.075 Uiso 1 1 calc R U . . .
C30 C 0.5235(4) 0.8245(4) 0.71053(15) 0.0318(8) Uani 1 1 d . . . . .
C31 C 0.5574(4) 0.9753(4) 0.71620(16) 0.0346(9) Uani 1 1 d . . . . .
H31A H 0.595912 0.996046 0.685742 0.041 Uiso 1 1 calc R U . . .
H31B H 0.472971 1.018539 0.721348 0.041 Uiso 1 1 calc R U . . .
C32 C 0.6568(5) 1.0316(4) 0.75824(19) 0.0435(10) Uani 1 1 d . . . . .
H32A H 0.614199 1.021333 0.789242 0.052 Uiso 1 1 calc R U . . .
H32B H 0.680284 1.127387 0.758828 0.052 Uiso 1 1 calc R U . . .
C33 C 0.7849(5) 0.9616(5) 0.7537(2) 0.0465(11) Uani 1 1 d . . . . .
H33A H 0.833811 0.981875 0.725013 0.056 Uiso 1 1 calc R U . . .
H33B H 0.844718 0.995011 0.782948 0.056 Uiso 1 1 calc R U . . .
C34 C 0.7526(4) 0.8125(5) 0.74843(18) 0.0411(10) Uani 1 1 d . . . . .
H34A H 0.837292 0.769648 0.74334 0.049 Uiso 1 1 calc R U . . .
H34B H 0.714063 0.791729 0.77889 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6533(4) 0.7562(4) 0.70623(17) 0.0361(9) Uani 1 1 d . . . . .
H35A H 0.630905 0.660199 0.70536 0.043 Uiso 1 1 calc R U . . .
H35B H 0.695995 0.76756 0.675344 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1013(4) 0.5792(4) 0.83081(16) 0.0331(8) Uani 1 1 d . . . . .
C37 C 0.0958(5) 0.4337(4) 0.83731(17) 0.0384(9) Uani 1 1 d . . . . .
H37A H 0.188947 0.411016 0.842184 0.046 Uiso 1 1 calc R U . . .
H37B H 0.045531 0.422579 0.866768 0.046 Uiso 1 1 calc R U . . .
C38 C 0.0278(5) 0.3392(4) 0.79353(17) 0.0395(10) Uani 1 1 d . . . . .
H38A H 0.083144 0.343049 0.764672 0.047 Uiso 1 1 calc R U . . .
H38B H 0.0215 0.247506 0.799848 0.047 Uiso 1 1 calc R U . . .
C39 C -0.1131(5) 0.3753(4) 0.7832(2) 0.0455(11) Uani 1 1 d . . . . .
H39A H -0.153296 0.315805 0.753543 0.055 Uiso 1 1 calc R U . . .
H39B H -0.171184 0.362245 0.810667 0.055 Uiso 1 1 calc R U . . .
C40 C -0.1095(5) 0.5181(4) 0.77612(18) 0.0422(10) Uani 1 1 d . . . . .
H40A H -0.203031 0.539905 0.771349 0.051 Uiso 1 1 calc R U . . .
H40B H -0.059781 0.528937 0.74653 0.051 Uiso 1 1 calc R U . . .
C41 C -0.0412(4) 0.6134(4) 0.81990(17) 0.0379(9) Uani 1 1 d . . . . .
H41A H -0.096587 0.609659 0.84875 0.045 Uiso 1 1 calc R U . . .
H41B H -0.035743 0.704919 0.8134 0.045 Uiso 1 1 calc R U . . .
C42 C -0.0622(6) 0.5613(6) 0.9495(2) 0.0557(13) Uani 1 1 d . . . . .
H42A H 0.001114 0.494081 0.948824 0.084 Uiso 1 1 calc R U . . .
H42B H -0.125467 0.536352 0.921264 0.084 Uiso 1 1 calc R U . . .
H42C H -0.112597 0.567613 0.979433 0.084 Uiso 1 1 calc R U . . .
C43 C -0.0978(5) 0.8392(6) 0.94298(19) 0.0499(12) Uani 1 1 d . . . . .
H43A H -0.05573 0.930856 0.949683 0.075 Uiso 1 1 calc R U . . .
H43B H -0.166954 0.827449 0.966778 0.075 Uiso 1 1 calc R U . . .
H43C H -0.139894 0.819481 0.910142 0.075 Uiso 1 1 calc R U . . .
C44 C 0.1331(5) 0.7794(5) 1.00600(17) 0.0472(11) Uani 1 1 d . . . . .
H44A H 0.185898 0.864513 1.005606 0.071 Uiso 1 1 calc R U . . .
H44B H 0.194319 0.713157 1.010205 0.071 Uiso 1 1 calc R U . . .
H44C H 0.071275 0.789279 1.032993 0.071 Uiso 1 1 calc R U . . .
C45 C 0.2283(5) 1.0085(4) 0.87483(16) 0.0386(9) Uani 1 1 d . . . . .
C46 C 0.0805(5) 0.9864(4) 0.85603(17) 0.0401(10) Uani 1 1 d . . . . .
H46A H 0.076667 0.955024 0.820763 0.06 Uiso 1 1 calc R U . . .
H46B H 0.039626 1.070011 0.863417 0.06 Uiso 1 1 calc R U . . .
H46C H 0.030726 0.920173 0.871909 0.06 Uiso 1 1 calc R U . . .
C47 C 0.2358(5) 1.0709(4) 0.92878(17) 0.0434(10) Uani 1 1 d . . . . .
H47A H 0.330485 1.086049 0.940585 0.065 Uiso 1 1 calc R U . . .
H47B H 0.185112 1.011192 0.947155 0.065 Uiso 1 1 calc R U . . .
H47C H 0.196612 1.155543 0.933214 0.065 Uiso 1 1 calc R U . . .
C48 C 0.3047(5) 1.1018(5) 0.84486(18) 0.0450(11) Uani 1 1 d . . . . .
H48A H 0.301743 1.058833 0.810565 0.068 Uiso 1 1 calc R U . . .
H48B H 0.399003 1.12152 0.856931 0.068 Uiso 1 1 calc R U . . .
H48C H 0.261888 1.184302 0.84803 0.068 Uiso 1 1 calc R U . . .
C49 C 0.4669(4) 0.8446(4) 0.89364(17) 0.0389(9) Uani 1 1 d . . . . .
C50 C 0.4583(5) 0.8397(5) 0.94738(17) 0.0435(10) Uani 1 1 d . . . . .
H50A H 0.403924 0.758245 0.951499 0.065 Uiso 1 1 calc R U . . .
H50B H 0.416047 0.916604 0.963844 0.065 Uiso 1 1 calc R U . . .
H50C H 0.549516 0.841219 0.961534 0.065 Uiso 1 1 calc R U . . .
C51 C 0.5624(5) 0.9656(5) 0.8879(2) 0.0486(12) Uani 1 1 d . . . . .
H51A H 0.563791 0.973772 0.853511 0.073 Uiso 1 1 calc R U . . .
H51B H 0.65375 0.955484 0.899434 0.073 Uiso 1 1 calc R U . . .
H51C H 0.530937 1.045376 0.907026 0.073 Uiso 1 1 calc R U . . .
C52 C 0.5257(5) 0.7186(5) 0.86795(18) 0.0444(11) Uani 1 1 d . . . . .
H52A H 0.534325 0.721678 0.833311 0.067 Uiso 1 1 calc R U . . .
H52B H 0.46513 0.640353 0.871596 0.067 Uiso 1 1 calc R U . . .
H52C H 0.614873 0.713696 0.882625 0.067 Uiso 1 1 calc R U . . .
C53 C 0.6196(13) 0.3583(13) 0.8997(5) 0.158(5) Uani 1 1 d . . . . .
H53A H 0.583467 0.28567 0.873713 0.237 Uiso 1 1 calc R U . . .
H53B H 0.699736 0.333248 0.915304 0.237 Uiso 1 1 calc R U . . .
H53C H 0.644448 0.437835 0.885923 0.237 Uiso 1 1 calc R U . . .
C54 C 0.5127(8) 0.3866(7) 0.9373(3) 0.0762(19) Uani 1 1 d . . . . .
H54A H 0.480465 0.3025 0.947674 0.091 Uiso 1 1 calc R U . . .
H54B H 0.434835 0.416801 0.921314 0.091 Uiso 1 1 calc R U . . .
C55 C 0.5573(6) 0.4892(6) 0.9825(2) 0.0637(16) Uani 1 1 d . . . . .
H55A H 0.633854 0.459372 0.999343 0.076 Uiso 1 1 calc R U . . .
H55B H 0.589221 0.574218 0.97273 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl 0.12933(11) 0.85223(11) 0.72956(4) 0.0400(3) Uani 1 1 d . . . . .
N1 N 0.2989(3) 0.5939(3) 0.69144(13) 0.0314(7) Uani 1 1 d . . . . .
N2 N 0.5591(4) 0.7642(3) 0.59257(13) 0.0335(7) Uani 1 1 d . . . . .
O1 O 0.4545(3) 0.7961(3) 0.75202(10) 0.0328(6) Uani 1 1 d . . . . .
O2 O 0.1853(3) 0.5988(3) 0.79241(11) 0.0355(6) Uani 1 1 d . . . . .
P1 P 0.18752(11) 0.68064(11) 0.88912(4) 0.0339(3) Uani 1 1 d . . . . .
P2 P 0.29749(11) 0.84227(10) 0.86022(4) 0.0324(3) Uani 1 1 d . . . . .
Si1 Si 0.03360(14) 0.72455(13) 0.94739(5) 0.0409(3) Uani 1 1 d . . . . .
Ti1 Ti 0.28013(7) 0.72555(7) 0.76279(3) 0.0307(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 122.5(4) . . ?
C2 C1 N1 119.3(4) . . ?
C6 C1 N1 118.2(3) . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 C7 119.8(4) . . ?
C1 C2 C7 122.7(4) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 116.7(4) . . ?
C5 C6 C10 120.7(4) . . ?
C1 C6 C10 122.4(4) . . ?
C2 C7 C8 113.4(4) . . ?
C2 C7 C9 110.3(4) . . ?
C8 C7 C9 110.6(4) . . ?
C2 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 110.2(4) . . ?
C6 C10 C11 114.0(4) . . ?
C12 C10 C11 107.7(4) . . ?
C6 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C13 122.9(4) . . ?
N1 C14 C15 116.8(4) . . ?
C13 C14 C15 120.2(4) . . ?
C14 C15 C16 115.4(3) . . ?
C14 C15 C30 111.5(3) . . ?
C16 C15 C30 115.1(3) . . ?
C14 C15 H15 104.5 . . ?
C16 C15 H15 104.5 . . ?
C30 C15 H15 104.5 . . ?
N2 C16 C17 125.1(4) . . ?
N2 C16 C15 119.8(4) . . ?
C17 C16 C15 115.0(4) . . ?
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 . . ?
C23 C18 N2 122.5(4) . . ?
C23 C18 C19 120.7(4) . . ?
N2 C18 C19 116.1(4) . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 C24 121.6(4) . . ?
C18 C19 C24 119.3(4) . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 121.9(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 118.0(5) . . ?
C22 C23 C27 118.4(4) . . ?
C18 C23 C27 123.6(4) . . ?
C19 C24 C25 115.3(4) . . ?
C19 C24 C26 110.0(4) . . ?
C25 C24 C26 109.2(4) . . ?
C19 C24 H24 107.3 . . ?
C25 C24 H24 107.3 . . ?
C26 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 111.5(4) . . ?
C23 C27 C28 111.6(4) . . ?
C29 C27 C28 109.5(4) . . ?
C23 C27 H27 108 . . ?
C29 C27 H27 108 . . ?
C28 C27 H27 108 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C35 109.4(3) . . ?
O1 C30 C31 109.0(3) . . ?
C35 C30 C31 110.0(3) . . ?
O1 C30 C15 107.9(3) . . ?
C35 C30 C15 112.6(3) . . ?
C31 C30 C15 107.9(3) . . ?
C32 C31 C30 112.6(3) . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 111.0(4) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108 . . ?
C34 C33 C32 111.3(4) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108 . . ?
C35 C34 C33 112.0(4) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C30 111.6(4) . . ?
C34 C35 H35A 109.3 . . ?
C30 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C30 C35 H35B 109.3 . . ?
H35A C35 H35B 108 . . ?
O2 C36 C41 109.9(3) . . ?
O2 C36 C37 109.4(3) . . ?
C41 C36 C37 109.9(3) . . ?
O2 C36 P1 107.2(3) . . ?
C41 C36 P1 114.7(3) . . ?
C37 C36 P1 105.5(3) . . ?
C38 C37 C36 111.9(4) . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 110.8(4) . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 111.4(4) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108 . . ?
C39 C40 C41 111.3(4) . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108 . . ?
C40 C41 C36 111.6(4) . . ?
C40 C41 H41A 109.3 . . ?
C36 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C36 C41 H41B 109.3 . . ?
H41A C41 H41B 108 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C46 109.6(4) . . ?
C47 C45 C48 110.6(4) . . ?
C46 C45 C48 107.2(4) . . ?
C47 C45 P2 114.7(3) . . ?
C46 C45 P2 106.5(3) . . ?
C48 C45 P2 107.9(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C51 108.5(4) . . ?
C50 C49 C52 108.6(4) . . ?
C51 C49 C52 108.9(4) . . ?
C50 C49 P2 115.0(3) . . ?
C51 C49 P2 111.1(3) . . ?
C52 C49 P2 104.4(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C53 C54 C55 116.0(7) . . ?
C53 C54 H54A 108.3 . . ?
C55 C54 H54A 108.3 . . ?
C53 C54 H54B 108.3 . . ?
C55 C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
C55 C55 C54 111.7(7) 2_667 . ?
C55 C55 H55A 109.3 2_667 . ?
C54 C55 H55A 109.3 . . ?
C55 C55 H55B 109.3 2_667 . ?
C54 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C14 N1 C1 118.6(4) . . ?
C14 N1 Ti1 121.9(3) . . ?
C1 N1 Ti1 118.5(3) . . ?
C16 N2 C18 124.4(4) . . ?
C30 O1 Ti1 134.8(2) . . ?
C36 O2 Ti1 144.6(3) . . ?
C36 P1 P2 100.38(14) . . ?
C36 P1 Si1 110.51(14) . . ?
P2 P1 Si1 120.32(7) . . ?
C45 P2 C49 111.3(2) . . ?
C45 P2 P1 116.01(16) . . ?
C49 P2 P1 97.94(15) . . ?
C45 P2 Ti1 115.08(15) . . ?
C49 P2 Ti1 116.54(15) . . ?
P1 P2 Ti1 98.15(5) . . ?
C42 Si1 C43 105.2(3) . . ?
C42 Si1 C44 107.8(3) . . ?
C43 Si1 C44 109.5(2) . . ?
C42 Si1 P1 105.02(19) . . ?
C43 Si1 P1 122.45(17) . . ?
C44 Si1 P1 106.04(18) . . ?
O2 Ti1 O1 142.62(13) . . ?
O2 Ti1 N1 96.39(13) . . ?
O1 Ti1 N1 84.32(13) . . ?
O2 Ti1 Cl1 110.54(10) . . ?
O1 Ti1 Cl1 106.75(10) . . ?
N1 Ti1 Cl1 92.63(9) . . ?
O2 Ti1 P2 76.96(9) . . ?
O1 Ti1 P2 92.71(9) . . ?
N1 Ti1 P2 164.79(9) . . ?
Cl1 Ti1 P2 102.49(4) . . ?
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
C1 C2 1.403(6) . ?
C1 C6 1.406(6) . ?
C1 N1 1.457(5) . ?
C2 C3 1.394(6) . ?
C2 C7 1.513(6) . ?
C3 C4 1.374(6) . ?
C3 H3 0.95 . ?
C4 C5 1.381(6) . ?
C4 H4 0.95 . ?
C5 C6 1.392(6) . ?
C5 H5 0.95 . ?
C6 C10 1.514(6) . ?
C7 C8 1.524(7) . ?
C7 C9 1.535(6) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.520(8) . ?
C10 C11 1.520(7) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.499(6) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 N1 1.287(5) . ?
C14 C15 1.527(5) . ?
C15 C16 1.528(6) . ?
C15 C30 1.582(6) . ?
C15 H15 1 . ?
C16 N2 1.279(6) . ?
C16 C17 1.513(5) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C23 1.399(6) . ?
C18 N2 1.417(5) . ?
C18 C19 1.419(6) . ?
C19 C20 1.392(7) . ?
C19 C24 1.509(7) . ?
C20 C21 1.382(7) . ?
C20 H20 0.95 . ?
C21 C22 1.386(7) . ?
C21 H21 0.95 . ?
C22 C23 1.397(7) . ?
C22 H22 0.95 . ?
C23 C27 1.525(6) . ?
C24 C25 1.529(7) . ?
C24 C26 1.536(7) . ?
C24 H24 1 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C29 1.530(6) . ?
C27 C28 1.533(6) . ?
C27 H27 1 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 O1 1.420(5) . ?
C30 C35 1.528(6) . ?
C30 C31 1.538(5) . ?
C31 C32 1.514(6) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.523(7) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.520(6) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.516(6) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 O2 1.404(5) . ?
C36 C41 1.532(6) . ?
C36 C37 1.541(6) . ?
C36 P1 1.909(4) . ?
C37 C38 1.522(6) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.521(6) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.519(6) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.527(6) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 Si1 1.862(6) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 Si1 1.864(5) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 Si1 1.865(5) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 C47 1.527(6) . ?
C45 C46 1.533(6) . ?
C45 C48 1.541(6) . ?
C45 P2 1.891(4) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 C50 1.516(7) . ?
C49 C51 1.527(6) . ?
C49 C52 1.542(7) . ?
C49 P2 1.906(4) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C54 1.520(16) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 C55 1.525(10) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 C55 1.522(12) 2_667 ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
Cl1 Ti1 2.3649(12) . ?
N1 Ti1 2.225(4) . ?
O1 Ti1 1.864(3) . ?
O2 Ti1 1.860(3) . ?
P1 P2 2.1883(15) . ?
P1 Si1 2.2742(18) . ?
P2 Ti1 2.7685(13) . ?
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 -0.5(7) . . . . ?
N1 C1 C2 C3 178.0(4) . . . . ?
C6 C1 C2 C7 177.3(4) . . . . ?
N1 C1 C2 C7 -4.2(7) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C7 C2 C3 C4 -177.7(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C1 -0.4(7) . . . . ?
C4 C5 C6 C10 173.8(5) . . . . ?
C2 C1 C6 C5 0.6(7) . . . . ?
N1 C1 C6 C5 -177.9(4) . . . . ?
C2 C1 C6 C10 -173.5(4) . . . . ?
N1 C1 C6 C10 8.0(7) . . . . ?
C3 C2 C7 C8 -55.8(6) . . . . ?
C1 C2 C7 C8 126.5(5) . . . . ?
C3 C2 C7 C9 68.9(5) . . . . ?
C1 C2 C7 C9 -108.9(5) . . . . ?
C5 C6 C10 C12 -74.3(6) . . . . ?
C1 C6 C10 C12 99.5(6) . . . . ?
C5 C6 C10 C11 47.0(7) . . . . ?
C1 C6 C10 C11 -139.2(5) . . . . ?
N1 C14 C15 C16 -159.4(4) . . . . ?
C13 C14 C15 C16 23.1(5) . . . . ?
N1 C14 C15 C30 66.9(5) . . . . ?
C13 C14 C15 C30 -110.6(4) . . . . ?
C14 C15 C16 N2 -52.5(5) . . . . ?
C30 C15 C16 N2 79.5(5) . . . . ?
C14 C15 C16 C17 126.4(4) . . . . ?
C30 C15 C16 C17 -101.6(4) . . . . ?
C23 C18 C19 C20 1.5(6) . . . . ?
N2 C18 C19 C20 171.8(4) . . . . ?
C23 C18 C19 C24 178.8(4) . . . . ?
N2 C18 C19 C24 -10.9(6) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C24 C19 C20 C21 -178.0(4) . . . . ?
C19 C20 C21 C22 0.5(7) . . . . ?
C20 C21 C22 C23 -1.0(7) . . . . ?
C21 C22 C23 C18 1.7(6) . . . . ?
C21 C22 C23 C27 -177.6(4) . . . . ?
N2 C18 C23 C22 -171.6(4) . . . . ?
C19 C18 C23 C22 -1.9(6) . . . . ?
N2 C18 C23 C27 7.7(6) . . . . ?
C19 C18 C23 C27 177.4(4) . . . . ?
C20 C19 C24 C25 -26.9(6) . . . . ?
C18 C19 C24 C25 155.9(4) . . . . ?
C20 C19 C24 C26 97.1(5) . . . . ?
C18 C19 C24 C26 -80.1(5) . . . . ?
C22 C23 C27 C29 -55.2(5) . . . . ?
C18 C23 C27 C29 125.5(4) . . . . ?
C22 C23 C27 C28 67.6(5) . . . . ?
C18 C23 C27 C28 -111.7(5) . . . . ?
C14 C15 C30 O1 -57.7(4) . . . . ?
C16 C15 C30 O1 168.5(3) . . . . ?
C14 C15 C30 C35 63.1(4) . . . . ?
C16 C15 C30 C35 -70.7(4) . . . . ?
C14 C15 C30 C31 -175.3(3) . . . . ?
C16 C15 C30 C31 50.9(4) . . . . ?
O1 C30 C31 C32 65.3(5) . . . . ?
C35 C30 C31 C32 -54.7(5) . . . . ?
C15 C30 C31 C32 -177.8(4) . . . . ?
C30 C31 C32 C33 55.0(5) . . . . ?
C31 C32 C33 C34 -54.4(6) . . . . ?
C32 C33 C34 C35 55.1(6) . . . . ?
C33 C34 C35 C30 -55.5(5) . . . . ?
O1 C30 C35 C34 -65.4(4) . . . . ?
C31 C30 C35 C34 54.3(5) . . . . ?
C15 C30 C35 C34 174.7(3) . . . . ?
O2 C36 C37 C38 -65.6(5) . . . . ?
C41 C36 C37 C38 55.2(5) . . . . ?
P1 C36 C37 C38 179.4(3) . . . . ?
C36 C37 C38 C39 -55.9(5) . . . . ?
C37 C38 C39 C40 55.9(5) . . . . ?
C38 C39 C40 C41 -55.9(6) . . . . ?
C39 C40 C41 C36 55.8(5) . . . . ?
O2 C36 C41 C40 65.7(4) . . . . ?
C37 C36 C41 C40 -54.8(5) . . . . ?
P1 C36 C41 C40 -173.5(3) . . . . ?
C53 C54 C55 C55 179.6(8) . . . 2_667 ?
C13 C14 N1 C1 -6.2(6) . . . . ?
C15 C14 N1 C1 176.4(3) . . . . ?
C13 C14 N1 Ti1 161.8(3) . . . . ?
C15 C14 N1 Ti1 -15.6(5) . . . . ?
C2 C1 N1 C14 90.8(5) . . . . ?
C6 C1 N1 C14 -90.6(5) . . . . ?
C2 C1 N1 Ti1 -77.6(4) . . . . ?
C6 C1 N1 Ti1 101.0(4) . . . . ?
C17 C16 N2 C18 -6.9(7) . . . . ?
C15 C16 N2 C18 171.8(4) . . . . ?
C23 C18 N2 C16 -66.8(6) . . . . ?
C19 C18 N2 C16 123.1(4) . . . . ?
C35 C30 O1 Ti1 -125.7(3) . . . . ?
C31 C30 O1 Ti1 114.0(3) . . . . ?
C15 C30 O1 Ti1 -2.9(5) . . . . ?
C41 C36 O2 Ti1 74.1(5) . . . . ?
C37 C36 O2 Ti1 -165.1(4) . . . . ?
P1 C36 O2 Ti1 -51.2(5) . . . . ?
C47 C45 P2 C49 -45.7(4) . . . . ?
C46 C45 P2 C49 -167.2(3) . . . . ?
C48 C45 P2 C49 78.0(4) . . . . ?
C47 C45 P2 P1 65.1(4) . . . . ?
C46 C45 P2 P1 -56.4(3) . . . . ?
C48 C45 P2 P1 -171.1(3) . . . . ?
C47 C45 P2 Ti1 178.9(3) . . . . ?
C46 C45 P2 Ti1 57.4(3) . . . . ?
C48 C45 P2 Ti1 -57.4(3) . . . . ?
C36 O2 Ti1 O1 110.4(5) . . . . ?
C36 O2 Ti1 N1 -160.6(5) . . . . ?
C36 O2 Ti1 Cl1 -65.4(5) . . . . ?
C36 O2 Ti1 P2 33.2(4) . . . . ?
C30 O1 Ti1 O2 130.9(3) . . . . ?
C30 O1 Ti1 N1 37.8(3) . . . . ?
C30 O1 Ti1 Cl1 -53.2(4) . . . . ?
C30 O1 Ti1 P2 -157.1(3) . . . . ?
