#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:23:24 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178605 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/16/4071697.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_4071697
loop_
_publ_author_name
'Wang, Hong'
'Shen, Hao'
'Chan, Hoi-Shan'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis and Structural Characterization of Group 4 Metal Complexes
 Bearing Pentavalent Phosphorus-Bridged Ligands
 [(C13H8)(iPr2N)P(−O)(C2B10H10)]2−and
 [(C13H9)(iPr2N)P(O)(C2B9H10)]2−
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3964
_journal_paper_doi               10.1021/om800319w
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C27 H48 B9 N4 O P Ti'
_chemical_formula_weight         620.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.1370(10)
_cell_angle_beta                 91.3930(10)
_cell_angle_gamma                111.6250(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1719(6)
_cell_length_b                   10.4903(6)
_cell_length_c                   18.1888(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1735.48(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9467
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9387
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6072
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1023P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                4012
_reflns_number_total             6072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800319w-file001.cif
_cod_data_source_block           7(CH3CN)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4071697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ti1 Ti 0.34079(7) 0.21223(7) 0.17868(4) 0.0336(2) Uani 1 1 d .
O1 O 0.4487(2) 0.4136(2) 0.24444(13) 0.0349(6) Uani 1 1 d .
P1 P 0.34667(9) 0.46042(9) 0.29393(5) 0.0302(2) Uani 1 1 d .
C1 C 0.1940(4) 0.2925(3) 0.27065(19) 0.0320(8) Uani 1 1 d .
C2 C 0.1105(4) 0.2391(4) 0.1866(2) 0.0381(9) Uani 1 1 d .
H2 H 0.1210 0.3129 0.1513 0.046 Uiso 1 1 calc R
C11 C 0.4169(4) 0.5054(4) 0.39506(19) 0.0353(8) Uani 1 1 d .
H11A H 0.3983 0.4172 0.4099 0.042 Uiso 1 1 calc R
C12 C 0.5773(4) 0.5927(4) 0.4079(2) 0.0423(9) Uani 1 1 d .
C13 C 0.6849(4) 0.5575(5) 0.3767(3) 0.0604(12) Uani 1 1 d .
H13A H 0.6654 0.4693 0.3422 0.072 Uiso 1 1 calc R
C14 C 0.8247(5) 0.6578(7) 0.3984(3) 0.0826(17) Uani 1 1 d .
H14A H 0.8993 0.6362 0.3779 0.099 Uiso 1 1 calc R
C15 C 0.8532(5) 0.7879(6) 0.4494(3) 0.0841(18) Uani 1 1 d .
H15A H 0.9469 0.8538 0.4620 0.101 Uiso 1 1 calc R
C16 C 0.7471(5) 0.8230(5) 0.4819(3) 0.0682(14) Uani 1 1 d .
H16A H 0.7681 0.9106 0.5173 0.082 Uiso 1 1 calc R
C17 C 0.6064(4) 0.7242(4) 0.4609(2) 0.0473(10) Uani 1 1 d .
C18 C 0.4753(4) 0.7295(4) 0.4884(2) 0.0465(10) Uani 1 1 d .
C19 C 0.4501(6) 0.8351(5) 0.5425(2) 0.0638(13) Uani 1 1 d .
H19A H 0.5251 0.9204 0.5668 0.077 Uiso 1 1 calc R
C20 C 0.3149(6) 0.8123(6) 0.5593(3) 0.0734(15) Uani 1 1 d .
H20A H 0.2980 0.8837 0.5944 0.088 Uiso 1 1 calc R
C21 C 0.2034(6) 0.6858(6) 0.5255(3) 0.0675(14) Uani 1 1 d .
H21A H 0.1123 0.6720 0.5386 0.081 Uiso 1 1 calc R
C22 C 0.2255(5) 0.5769(5) 0.4712(2) 0.0542(11) Uani 1 1 d .
H22A H 0.1502 0.4907 0.4488 0.065 Uiso 1 1 calc R
C23 C 0.3607(4) 0.6007(4) 0.4518(2) 0.0403(9) Uani 1 1 d .
C24 C 0.2055(4) 0.6363(4) 0.2988(2) 0.0429(10) Uani 1 1 d .
H24A H 0.1558 0.5744 0.3304 0.051 Uiso 1 1 calc R
C25 C 0.0947(5) 0.6153(5) 0.2333(3) 0.0590(12) Uani 1 1 d .
H25A H 0.0601 0.5185 0.2022 0.089 Uiso 1 1 calc R
H25B H 0.1383 0.6784 0.2026 0.089 Uiso 1 1 calc R
H25C H 0.0167 0.6360 0.2541 0.089 Uiso 1 1 calc R
C26 C 0.2616(5) 0.7888(4) 0.3496(2) 0.0576(12) Uani 1 1 d .
H26A H 0.3292 0.7993 0.3907 0.086 Uiso 1 1 calc R
H26B H 0.1837 0.8101 0.3703 0.086 Uiso 1 1 calc R
H26C H 0.3072 0.8532 0.3200 0.086 Uiso 1 1 calc R
C27 C 0.4137(5) 0.6757(4) 0.2214(2) 0.0525(11) Uani 1 1 d .
H27A H 0.3843 0.7558 0.2244 0.063 Uiso 1 1 calc R
C28 C 0.5695(5) 0.7422(6) 0.2526(4) 0.0910(19) Uani 1 1 d .
H28A H 0.5807 0.7929 0.3055 0.136 Uiso 1 1 calc R
H28B H 0.6206 0.8072 0.2243 0.136 Uiso 1 1 calc R
H28C H 0.6064 0.6689 0.2478 0.136 Uiso 1 1 calc R
C29 C 0.3835(7) 0.5940(5) 0.1374(3) 0.0864(18) Uani 1 1 d .
H29A H 0.2828 0.5565 0.1212 0.130 Uiso 1 1 calc R
H29B H 0.4155 0.5169 0.1302 0.130 Uiso 1 1 calc R
H29C H 0.4329 0.6568 0.1077 0.130 Uiso 1 1 calc R
C30 C 0.2450(5) 0.2203(6) 0.0149(3) 0.0764(16) Uani 1 1 d .
H30A H 0.2957 0.2433 -0.0270 0.115 Uiso 1 1 calc R
H30B H 0.1965 0.2835 0.0310 0.115 Uiso 1 1 calc R
H30C H 0.1766 0.1238 -0.0012 0.115 Uiso 1 1 calc R
C31 C 0.4902(5) 0.2931(6) 0.0583(3) 0.0690(14) Uani 1 1 d .
H31A H 0.4859 0.3023 0.0071 0.104 Uiso 1 1 calc R
H31B H 0.5366 0.2294 0.0613 0.104 Uiso 1 1 calc R
H31C H 0.5429 0.3848 0.0931 0.104 Uiso 1 1 calc R
C32 C 0.4785(6) 0.0125(5) 0.1138(3) 0.0759(15) Uani 1 1 d .
H32A H 0.5549 -0.0147 0.1262 0.114 Uiso 1 1 calc R
H32B H 0.4942 0.0462 0.0690 0.114 Uiso 1 1 calc R
H32C H 0.3898 -0.0685 0.1043 0.114 Uiso 1 1 calc R
C33 C 0.5553(5) 0.1335(6) 0.2470(3) 0.0713(14) Uani 1 1 d .
H33A H 0.6165 0.0824 0.2338 0.107 Uiso 1 1 calc R
H33B H 0.4911 0.0920 0.2803 0.107 Uiso 1 1 calc R
H33C H 0.6121 0.2315 0.2725 0.107 Uiso 1 1 calc R
N1 N 0.3210(3) 0.5898(3) 0.26974(17) 0.0380(7) Uani 1 1 d .
N2 N 0.3455(4) 0.2362(3) 0.07834(17) 0.0449(8) Uani 1 1 d .
N3 N 0.4735(3) 0.1253(3) 0.17745(18) 0.0448(8) Uani 1 1 d .
B3 B 0.0880(5) 0.0692(5) 0.1447(3) 0.0441(11) Uani 1 1 d .
H3 H 0.0797 0.0237 0.0826 0.053 Uiso 1 1 calc R
B4 B 0.1629(5) 0.0121(5) 0.2117(3) 0.0436(11) Uani 1 1 d .
H4 H 0.2036 -0.0734 0.1962 0.052 Uiso 1 1 calc R
B5 B 0.2335(4) 0.1607(4) 0.2906(2) 0.0354(10) Uani 1 1 d .
H5 H 0.3274 0.1784 0.3291 0.042 Uiso 1 1 calc R
B6 B 0.0157(4) 0.2610(5) 0.2637(3) 0.0427(11) Uani 1 1 d .
H6 H -0.0301 0.3424 0.2800 0.051 Uiso 1 1 calc R
B7 B -0.0570(5) 0.1133(5) 0.1826(3) 0.0494(12) Uani 1 1 d .
H7 H -0.1517 0.0981 0.1455 0.059 Uiso 1 1 calc R
B8 B -0.0245(5) -0.0320(5) 0.2018(3) 0.0518(13) Uani 1 1 d .
H8 H -0.0999 -0.1429 0.1779 0.062 Uiso 1 1 calc R
B9 B 0.0679(5) 0.0262(5) 0.2934(3) 0.0474(12) Uani 1 1 d .
H9 H 0.0537 -0.0462 0.3300 0.057 Uiso 1 1 calc R
B10 B 0.0963(5) 0.2075(5) 0.3329(3) 0.0399(10) Uani 1 1 d .
H10 H 0.1039 0.2545 0.3947 0.048 Uiso 1 1 calc R
B11 B -0.0661(5) 0.0888(5) 0.2755(3) 0.0478(12) Uani 1 1 d .
H11 H -0.1675 0.0571 0.2998 0.057 Uiso 1 1 calc R
C34 C -0.0607(15) 0.377(2) 0.0002(7) 0.231(8) Uani 1 1 d D
N4 N -0.1474(10) 0.352(3) 0.0434(11) 0.408(15) Uani 1 1 d D
C35 C 0.0466(11) 0.4270(12) -0.0482(4) 0.166(5) Uani 1 1 d D
H35A H 0.0571 0.3468 -0.0825 0.249 Uiso 1 1 calc R
H35B H 0.1359 0.4873 -0.0170 0.249 Uiso 1 1 calc R
H35C H 0.0182 0.4799 -0.0771 0.249 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_3
N3 Ti1 N2 99.26(14) .
N3 Ti1 O1 103.86(12) .
N2 Ti1 O1 102.36(12) .
N3 Ti1 B5 99.37(14) .
N2 Ti1 B5 156.38(15) .
O1 Ti1 B5 87.08(12) .
N3 Ti1 B3 120.72(15) .
N2 Ti1 B3 88.16(16) .
O1 Ti1 B3 131.95(13) .
B5 Ti1 B3 69.84(15) .
N3 Ti1 B4 90.02(15) .
N2 Ti1 B4 123.64(15) .
O1 Ti1 B4 129.14(13) .
B5 Ti1 B4 42.14(15) .
B3 Ti1 B4 42.36(16) .
N3 Ti1 C2 158.53(14) .
N2 Ti1 C2 91.01(14) .
O1 Ti1 C2 92.15(11) .
B5 Ti1 C2 66.79(13) .
B3 Ti1 C2 40.33(13) .
B4 Ti1 C2 68.65(14) .
N3 Ti1 C1 137.28(13) .
N2 Ti1 C1 123.43(13) .
O1 Ti1 C1 68.23(10) .
B5 Ti1 C1 40.41(13) .
B3 Ti1 C1 67.03(14) .
B4 Ti1 C1 68.77(14) .
C2 Ti1 C1 37.69(11) .
N3 Ti1 P1 125.92(10) .
N2 Ti1 P1 113.42(10) .
O1 Ti1 P1 30.01(7) .
B5 Ti1 P1 65.61(10) .
B3 Ti1 P1 102.88(12) .
B4 Ti1 P1 104.38(11) .
C2 Ti1 P1 64.95(8) .
C1 Ti1 P1 38.43(8) .
P1 O1 Ti1 108.53(12) .
O1 P1 N1 110.16(15) .
O1 P1 C1 99.02(15) .
N1 P1 C1 115.31(16) .
O1 P1 C11 108.77(15) .
N1 P1 C11 113.76(16) .
C1 P1 C11 108.71(16) .
O1 P1 Ti1 41.46(9) .
N1 P1 Ti1 120.81(11) .
C1 P1 Ti1 57.91(11) .
C11 P1 Ti1 124.06(12) .
C2 C1 B5 109.9(3) .
C2 C1 B6 63.3(2) .
B5 C1 B6 114.2(3) .
C2 C1 B10 112.8(3) .
B5 C1 B10 62.8(2) .
B6 C1 B10 62.8(3) .
C2 C1 P1 116.8(2) .
B5 C1 P1 112.3(2) .
B6 C1 P1 129.4(3) .
B10 C1 P1 127.7(2) .
C2 C1 Ti1 70.98(18) .
B5 C1 Ti1 68.12(18) .
B6 C1 Ti1 131.9(2) .
B10 C1 Ti1 128.7(2) .
P1 C1 Ti1 83.66(13) .
C1 C2 B3 111.0(3) .
C1 C2 B7 110.8(3) .
B3 C2 B7 64.2(3) .
C1 C2 B6 61.8(2) .
B3 C2 B6 114.9(3) .
B7 C2 B6 61.5(3) .
C1 C2 Ti1 71.33(18) .
B3 C2 Ti1 68.5(2) .
B7 C2 Ti1 129.7(2) .
B6 C2 Ti1 130.9(2) .
C12 C11 C23 102.6(3) .
C12 C11 P1 110.6(2) .
C23 C11 P1 116.1(3) .
C13 C12 C17 121.1(4) .
C13 C12 C11 129.5(4) .
C17 C12 C11 109.4(3) .
C12 C13 C14 118.2(5) .
C15 C14 C13 120.8(5) .
C16 C15 C14 121.5(4) .
C15 C16 C17 118.6(5) .
C12 C17 C16 119.8(4) .
C12 C17 C18 109.6(3) .
C16 C17 C18 130.5(4) .
C19 C18 C23 119.7(4) .
C19 C18 C17 131.1(4) .
C23 C18 C17 109.2(4) .
C20 C19 C18 119.5(4) .
C19 C20 C21 121.2(5) .
C20 C21 C22 120.6(5) .
C23 C22 C21 118.6(4) .
C22 C23 C18 120.2(4) .
C22 C23 C11 130.7(4) .
C18 C23 C11 109.0(3) .
N1 C24 C26 113.1(3) .
N1 C24 C25 111.6(3) .
C26 C24 C25 110.7(3) .
C28 C27 N1 113.3(4) .
C28 C27 C29 114.0(5) .
N1 C27 C29 112.1(3) .
C24 N1 C27 115.3(3) .
C24 N1 P1 120.6(2) .
C27 N1 P1 124.0(3) .
C30 N2 C31 108.6(3) .
C30 N2 Ti1 138.1(3) .
C31 N2 Ti1 113.2(3) .
C32 N3 C33 110.6(4) .
C32 N3 Ti1 124.5(3) .
C33 N3 Ti1 122.8(3) .
C2 B3 B4 106.8(3) .
C2 B3 B8 104.5(3) .
B4 B3 B8 60.3(3) .
C2 B3 B7 58.7(2) .
B4 B3 B7 108.8(4) .
B8 B3 B7 59.4(3) .
C2 B3 Ti1 71.14(19) .
B4 B3 Ti1 69.1(2) .
B8 B3 Ti1 125.5(3) .
B7 B3 Ti1 127.1(3) .
B5 B4 B3 104.8(3) .
B5 B4 B8 105.5(3) .
B3 B4 B8 61.0(3) .
B5 B4 B9 59.8(2) .
B3 B4 B9 106.7(3) .
B8 B4 B9 58.3(3) .
B5 B4 Ti1 68.46(19) .
B3 B4 Ti1 68.6(2) .
B8 B4 Ti1 125.6(3) .
B9 B4 Ti1 124.9(3) .
C1 B5 B4 107.5(3) .
C1 B5 B9 105.6(3) .
B4 B5 B9 61.6(3) .
C1 B5 B10 59.5(2) .
B4 B5 B10 111.0(3) .
B9 B5 B10 60.0(2) .
C1 B5 Ti1 71.47(18) .
B4 B5 Ti1 69.4(2) .
B9 B5 Ti1 127.5(3) .
B10 B5 Ti1 128.9(3) .
C1 B6 C2 54.9(2) .
C1 B6 B11 104.2(3) .
C2 B6 B11 104.3(3) .
C1 B6 B7 103.0(3) .
C2 B6 B7 58.6(2) .
B11 B6 B7 60.4(3) .
C1 B6 B10 58.7(2) .
C2 B6 B10 103.0(3) .
B11 B6 B10 59.9(3) .
B7 B6 B10 107.6(3) .
C2 B7 B6 59.9(2) .
C2 B7 B11 104.8(3) .
B6 B7 B11 59.7(3) .
C2 B7 B8 103.7(3) .
B6 B7 B8 108.0(4) .
B11 B7 B8 60.2(3) .
C2 B7 B3 57.1(2) .
B6 B7 B3 107.8(3) .
B11 B7 B3 107.7(3) .
B8 B7 B3 60.0(3) .
B9 B8 B7 108.1(3) .
B9 B8 B4 61.3(3) .
B7 B8 B4 108.6(3) .
B9 B8 B11 60.4(3) .
B7 B8 B11 59.5(3) .
B4 B8 B11 109.6(3) .
B9 B8 B3 107.4(3) .
B7 B8 B3 60.6(3) .
B4 B8 B3 58.8(3) .
B11 B8 B3 107.8(3) .
B8 B9 B5 106.2(3) .
B8 B9 B10 108.8(3) .
B5 B9 B10 60.2(2) .
B8 B9 B11 60.9(3) .
B5 B9 B11 107.0(3) .
B10 B9 B11 60.0(3) .
B8 B9 B4 60.4(3) .
B5 B9 B4 58.6(2) .
B10 B9 B4 108.7(3) .
B11 B9 B4 109.3(3) .
C1 B10 B9 104.0(3) .
C1 B10 B11 103.5(3) .
B9 B10 B11 60.0(3) .
C1 B10 B5 57.7(2) .
B9 B10 B5 59.7(2) .
B11 B10 B5 106.7(3) .
C1 B10 B6 58.5(2) .
B9 B10 B6 107.5(3) .
B11 B10 B6 59.2(3) .
B5 B10 B6 106.6(3) .
B6 B11 B10 60.9(3) .
B6 B11 B7 60.0(3) .
B10 B11 B7 108.1(3) .
B6 B11 B9 108.8(3) .
B10 B11 B9 60.0(3) .
B7 B11 B9 107.4(3) .
B6 B11 B8 108.4(3) .
B10 B11 B8 107.1(3) .
B7 B11 B8 60.3(3) .
B9 B11 B8 58.7(3) .
N4 C34 C35 173(3) .
N4 C34 C35 81.1(16) 2_565
C35 C34 C35 91.7(13) 2_565
C34 C35 C34 88.3(13) 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 N3 1.885(3) .
Ti1 N2 1.901(3) .
Ti1 O1 2.022(2) .
Ti1 B5 2.416(4) .
Ti1 B3 2.423(4) .
Ti1 B4 2.432(4) .
Ti1 C2 2.464(4) .
Ti1 C1 2.469(4) .
Ti1 P1 2.8965(11) .
O1 P1 1.528(2) .
P1 N1 1.628(3) .
P1 C1 1.811(3) .
P1 C11 1.838(3) .
C1 C2 1.593(5) .
C1 B5 1.688(5) .
C1 B6 1.715(5) .
C1 B10 1.720(5) .
C2 B3 1.685(6) .
C2 B7 1.714(6) .
C2 B6 1.738(6) .
C11 C12 1.527(5) .
C11 C23 1.528(5) .
C12 C13 1.372(6) .
C12 C17 1.399(5) .
C13 C14 1.397(6) .
C14 C15 1.372(8) .
C15 C16 1.367(7) .
C16 C17 1.398(6) .
C17 C18 1.452(6) .
C18 C19 1.396(6) .
C18 C23 1.411(5) .
C19 C20 1.362(7) .
C20 C21 1.372(7) .
C21 C22 1.408(6) .
C22 C23 1.375(6) .
C24 N1 1.492(5) .
C24 C26 1.523(5) .
C24 C25 1.538(5) .
C27 C28 1.506(7) .
C27 N1 1.509(5) .
C27 C29 1.518(6) .
C30 N2 1.460(5) .
C31 N2 1.463(5) .
C32 N3 1.457(5) .
C33 N3 1.464(5) .
B3 B4 1.754(7) .
B3 B8 1.794(7) .
B3 B7 1.806(7) .
B4 B5 1.743(6) .
B4 B8 1.781(7) .
B4 B9 1.797(7) .
B5 B9 1.766(6) .
B5 B10 1.775(6) .
B6 B11 1.759(6) .
B6 B7 1.764(7) .
B6 B10 1.790(7) .
B7 B11 1.771(7) .
B7 B8 1.784(7) .
B8 B9 1.742(7) .
B8 B11 1.782(7) .
B9 B10 1.771(6) .
B9 B11 1.772(7) .
B10 B11 1.771(6) .
C34 N4 1.196(9) .
C34 C35 1.445(11) .
C34 C35 1.97(2) 2_565
C35 C34 1.97(2) 2_565
