#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/00/2210039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2210039
loop_
_publ_author_name
'Michiue, Kenji'
'Steele, Ian'
'Casagrande, Osvaldo L.'
'Jordan, Richard F.'
_publ_section_title
;
 Trichloro[tris(3-mesitylpyrazol-1-yl)borohydrido]titanium
 dichloromethane disolvate
;
_journal_coeditor_code           AC2031
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2297
_journal_page_last               m2298
_journal_paper_doi               10.1107/S1600536806032788
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ti (C36 H40 B N6) Cl3], 2C H2 Cl2'
_chemical_formula_moiety         'C36 H40 B Cl3 N6 Ti, 2C H2 Cl2'
_chemical_formula_sum            'C38 H44 B Cl7 N6 Ti'
_chemical_formula_weight         891.65
_chemical_name_systematic
;
Trichloro[tris(3-mesitylpyrazol-1-yl)borohydrido]titanium dichloromethane
disolvate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.484(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.964(3)
_cell_length_b                   22.940(7)
_cell_length_c                   11.844(4)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.48
_cell_volume                     2150.0(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SADABS (Bruker, 2002)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16493
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.641
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0635P)²+0.8057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                3026
_reflns_number_total             3894
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ac2031.cif
_cod_data_source_block           I
_cod_original_cell_volume        2149.9(12)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2210039
_cod_database_fobs_code          2210039
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
H H22 0.639(5) 0.7500 0.650(3) 0.028(9) Uiso d S 1
B B1 0.4971(5) 0.7500 0.6513(4) 0.0233(10) Uani d S 1
C C1 0.4819(5) 0.7500 0.4314(4) 0.0367(11) Uani d S 1
H H1 0.5999 0.7500 0.4258 0.044 Uiso calc SR 1
C C2 0.3559(6) 0.7500 0.3407(4) 0.0447(13) Uani d S 1
H H2 0.3701 0.7500 0.2622 0.054 Uiso calc SR 1
C C3 0.2029(5) 0.7500 0.3890(3) 0.0284(10) Uani d S 1
C C4 0.0332(5) 0.7500 0.3203(3) 0.0262(10) Uani d S 1
C C5 -0.0404(4) 0.69637(14) 0.2806(2) 0.0285(7) Uani d . 1
C C6 -0.1875(4) 0.69778(15) 0.2040(3) 0.0329(7) Uani d . 1
H H6 -0.2392 0.6620 0.1793 0.040 Uiso calc R 1
C C7 -0.2611(5) 0.7500 0.1624(4) 0.0339(11) Uani d S 1
C C8 0.0429(4) 0.63853(15) 0.3128(3) 0.0404(8) Uani d . 1
H H8A -0.0415 0.6073 0.3022 0.061 Uiso calc R 1
H H8B 0.0915 0.6397 0.3926 0.061 Uiso calc R 1
H H8C 0.1327 0.6311 0.2645 0.061 Uiso calc R 1
C C9 -0.4118(6) 0.7500 0.0706(4) 0.0538(15) Uani d S 1
H H9A -0.3767 0.7652 -0.0004 0.081 Uiso calc PR 0.50
H H9B -0.5016 0.7747 0.0948 0.081 Uiso calc PR 0.50
H H9C -0.4540 0.7101 0.0585 0.081 Uiso calc PR 0.50
C C10 0.5326(4) 0.65091(14) 0.7567(3) 0.0319(7) Uani d . 1
H H10 0.6518 0.6475 0.7589 0.038 Uiso calc R 1
C C11 0.4259(4) 0.61060(15) 0.7996(3) 0.0364(8) Uani d . 1
H H11 0.4576 0.5747 0.8358 0.044 Uiso calc R 1
C C12 0.2624(3) 0.63349(13) 0.7788(2) 0.0257(7) Uani d . 1
C C13 0.1100(3) 0.60693(13) 0.8215(2) 0.0253(7) Uani d . 1
C C14 0.0755(4) 0.62181(14) 0.9326(2) 0.0282(7) Uani d . 1
C C15 -0.0548(4) 0.59238(14) 0.9795(3) 0.0302(7) Uani d . 1
H H15 -0.0795 0.6028 1.0534 0.036 Uiso calc R 1
C C16 -0.1489(3) 0.54844(13) 0.9215(3) 0.0279(7) Uani d . 1
C C17 -0.1124(4) 0.53415(13) 0.8118(3) 0.0287(7) Uani d . 1
H H17 -0.1771 0.5048 0.7705 0.034 Uiso calc R 1
C C18 0.0178(3) 0.56223(13) 0.7612(2) 0.0268(7) Uani d . 1
C C19 0.1846(4) 0.66517(15) 1.0057(3) 0.0364(8) Uani d . 1
H H19A 0.1141 0.6867 1.0541 0.055 Uiso calc R 1
H H19B 0.2368 0.6926 0.9566 0.055 Uiso calc R 1
H H19C 0.2731 0.6441 1.0535 0.055 Uiso calc R 1
C C20 -0.2821(4) 0.51609(15) 0.9790(3) 0.0363(8) Uani d . 1
H H20A -0.2274 0.4938 1.0435 0.054 Uiso calc R 1
H H20B -0.3439 0.4894 0.9245 0.054 Uiso calc R 1
H H20C -0.3612 0.5442 1.0062 0.054 Uiso calc R 1
C C21 0.0609(4) 0.54097(15) 0.6464(3) 0.0385(8) Uani d . 1
H H21A 0.0879 0.5744 0.6003 0.058 Uiso calc R 1
H H21B -0.0361 0.5200 0.6075 0.058 Uiso calc R 1
H H21C 0.1586 0.5148 0.6575 0.058 Uiso calc R 1
C C22 0.4094(5) 0.4100(3) 0.5924(4) 0.0907(18) Uani d . 1
H H22A 0.3766 0.3684 0.5938 0.109 Uiso calc R 1
H H22B 0.3088 0.4323 0.5601 0.109 Uiso calc R 1
Cl Cl1 -0.08270(8) 0.67738(3) 0.56819(6) 0.02569(19) Uani d . 1
Cl Cl2 -0.04479(11) 0.7500 0.81292(8) 0.0247(2) Uani d S 1
Cl Cl3 0.5645(2) 0.41766(7) 0.50458(11) 0.0986(5) Uani d . 1
Cl Cl4 0.46653(14) 0.43332(5) 0.73188(9) 0.0697(3) Uani d . 1
N N1 0.2351(4) 0.7500 0.5048(3) 0.0222(7) Uani d S 1
N N2 0.4099(4) 0.7500 0.5285(3) 0.0236(8) Uani d S 1
N N3 0.2685(3) 0.68602(10) 0.72349(19) 0.0214(5) Uani d . 1
N N4 0.4384(3) 0.69543(10) 0.71174(19) 0.0241(5) Uani d . 1
Ti Ti1 0.07869(8) 0.7500 0.65196(6) 0.01901(19) Uani d S 1
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 B1 N4 . 4_575 108.1(2) ?
N2 B1 H22 . . 109.2(18) ?
N4 B1 H22 4_575 . 111.3(9) ?
N4 B1 H22 . . 111.3(9) ?
N2 C1 C2 . . 108.8(4) ?
N2 C1 H1 . . 125.6 ?
C2 C1 H1 . . 125.6 ?
C1 C2 C3 . . 105.7(4) ?
C1 C2 H2 . . 127.2 ?
C3 C2 H2 . . 127.2 ?
N1 C3 C2 . . 109.7(4) ?
N1 C3 C4 . . 126.9(3) ?
C2 C3 C4 . . 123.4(4) ?
C5 C4 C5 . 4_575 120.1(4) ?
C5 C4 C3 . . 119.58(19) ?
C5 C4 C3 4_575 . 119.58(19) ?
C6 C5 C4 . . 118.6(3) ?
C6 C5 C8 . . 119.7(3) ?
C4 C5 C8 . . 121.6(3) ?
C7 C6 C5 . . 122.4(3) ?
C7 C6 H6 . . 118.8 ?
C5 C6 H6 . . 118.8 ?
C6 C7 C6 4_575 . 117.8(4) ?
C6 C7 C9 4_575 . 121.1(2) ?
C6 C7 C9 . . 121.1(2) ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 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 ?
N4 C10 C11 . . 108.3(2) ?
N4 C10 H10 . . 125.9 ?
C11 C10 H10 . . 125.9 ?
C10 C11 C12 . . 106.3(3) ?
C10 C11 H11 . . 126.8 ?
C12 C11 H11 . . 126.8 ?
N3 C12 C11 . . 109.3(3) ?
N3 C12 C13 . . 126.2(2) ?
C11 C12 C13 . . 124.2(3) ?
C18 C13 C14 . . 120.1(3) ?
C18 C13 C12 . . 121.4(3) ?
C14 C13 C12 . . 117.8(3) ?
C15 C14 C13 . . 118.8(3) ?
C15 C14 C19 . . 119.2(3) ?
C13 C14 C19 . . 121.8(3) ?
C16 C15 C14 . . 122.3(3) ?
C16 C15 H15 . . 118.9 ?
C14 C15 H15 . . 118.9 ?
C15 C16 C17 . . 118.1(3) ?
C15 C16 C20 . . 119.8(3) ?
C17 C16 C20 . . 122.0(3) ?
C16 C17 C18 . . 121.8(3) ?
C16 C17 H17 . . 119.1 ?
C18 C17 H17 . . 119.1 ?
C13 C18 C17 . . 118.9(3) ?
C13 C18 C21 . . 122.0(3) ?
C17 C18 C21 . . 119.0(3) ?
C14 C19 H19A . . 109.5 ?
C14 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C14 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C16 C20 H20A . . 109.5 ?
C16 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C16 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
Cl3 C22 Cl4 . . 114.5(3) ?
Cl3 C22 H22A . . 108.6 ?
Cl4 C22 H22A . . 108.6 ?
Cl3 C22 H22B . . 108.6 ?
Cl4 C22 H22B . . 108.6 ?
H22A C22 H22B . . 107.6 ?
C3 N1 N2 . . 105.8(3) ?
C3 N1 Ti1 . . 136.0(3) ?
N2 N1 Ti1 . . 118.3(2) yes
N4 N3 Ti1 . . 119.33(17) yes
N3 Ti1 N1 . . 83.25(8) yes
N3 Ti1 N3 4_575 . 83.40(12) yes
N3 Ti1 Cl1 . . 90.53(6) yes
N1 Ti1 Cl1 . . 89.83(6) yes
N3 Ti1 Cl2 . . 91.19(6) yes
Cl2 Ti1 N1 . . 172.53(9) yes
N3 Ti1 Cl1 4_575 . 171.27(6) yes
N3 Ti1 Cl2 4_575 . 91.19(6) yes
Cl1 Ti1 Cl1 . 4_575 94.78(5) yes
Cl2 Ti1 Cl1 . . 95.22(3) yes
N2 B1 N4 . . 108.1(2) yes
N4 B1 N4 4_575 . 108.7(3) yes
C1 N2 N1 . . 110.1(3) ?
C1 N2 B1 . . 128.3(3) ?
N1 N2 B1 . . 121.7(3) ?
C12 N3 N4 . . 105.7(2) ?
C12 N3 Ti1 . . 134.96(18) ?
C10 N4 N3 . . 110.4(2) ?
C10 N4 B1 . . 128.2(3) ?
N3 N4 B1 . . 121.4(2) ?
N3 Ti1 N1 4_575 . 83.25(8) ?
N3 Ti1 Cl1 4_575 4_575 90.53(6) ?
N3 Ti1 Cl1 . 4_575 171.27(6) ?
Cl2 Ti1 Cl1 . 4_575 95.22(3) ?
N1 Ti1 Cl1 . 4_575 89.83(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N4 4_575 1.541(4) ?
B1 H22 . 1.13(4) ?
C1 N2 . 1.341(5) ?
C1 C2 . 1.385(6) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.403(6) ?
C2 H2 . 0.9500 ?
C3 N1 . 1.367(5) ?
C3 C4 . 1.497(6) ?
C4 C5 . 1.420(4) ?
C4 C5 4_575 1.420(4) ?
C5 C6 . 1.399(4) ?
C5 C8 . 1.513(4) ?
C6 C7 . 1.399(4) ?
C6 H6 . 0.9500 ?
C7 C6 4_575 1.399(4) ?
C7 C9 . 1.525(6) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 N4 . 1.341(4) ?
C10 C11 . 1.390(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.399(4) ?
C11 H11 . 0.9500 ?
C12 N3 . 1.375(4) ?
C12 C13 . 1.497(4) ?
C13 C18 . 1.408(4) ?
C13 C14 . 1.416(4) ?
C14 C15 . 1.404(4) ?
C14 C19 . 1.525(4) ?
C15 C16 . 1.391(4) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.401(4) ?
C16 C20 . 1.518(4) ?
C17 C18 . 1.411(4) ?
C17 H17 . 0.9500 ?
C18 C21 . 1.519(4) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 Cl3 . 1.711(5) ?
C22 Cl4 . 1.748(5) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
Ti1 N1 . 2.253(3) yes
Ti1 N3 . 2.206(2) yes
B1 N2 . 1.539(6) yes
Ti1 Cl1 . 2.2635(9) yes
Ti1 Cl2 . 2.2417(12) yes
B1 N4 . 1.541(4) yes
N1 N2 . 1.389(4) ?
N3 N4 . 1.393(3) ?
Ti1 N3 4_575 2.206(2) ?
Ti1 Cl1 4_575 2.2635(9) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N2 C1 C2 C3 . . 0.000(2)
C1 C2 C3 N1 . . 0.000(2)
C1 C2 C3 C4 . . 180.0000(10)
N1 C3 C4 C5 . . -94.9(3)
C2 C3 C4 C5 . . 85.1(3)
N1 C3 C4 C5 . 4_575 94.9(3)
C2 C3 C4 C5 . 4_575 -85.1(3)
C5 C4 C5 C6 4_575 . -1.2(5)
C3 C4 C5 C6 . . -171.4(3)
C5 C4 C5 C8 4_575 . 174.5(2)
C3 C4 C5 C8 . . 4.3(5)
C4 C5 C6 C7 . . 2.1(5)
C8 C5 C6 C7 . . -173.6(3)
C5 C6 C7 C6 . 4_575 -3.0(6)
C5 C6 C7 C9 . . 174.3(3)
N4 C10 C11 C12 . . -0.5(4)
C10 C11 C12 N3 . . 0.7(4)
C10 C11 C12 C13 . . -173.7(3)
N3 C12 C13 C18 . . 101.1(4)
C11 C12 C13 C18 . . -85.5(4)
N3 C12 C13 C14 . . -88.2(4)
C11 C12 C13 C14 . . 85.3(4)
C18 C13 C14 C15 . . -1.8(4)
C12 C13 C14 C15 . . -172.6(3)
C18 C13 C14 C19 . . 173.2(3)
C12 C13 C14 C19 . . 2.3(4)
C13 C14 C15 C16 . . 1.2(4)
C19 C14 C15 C16 . . -173.9(3)
C14 C15 C16 C17 . . -0.9(4)
C14 C15 C16 C20 . . 176.9(3)
C15 C16 C17 C18 . . 1.2(4)
C20 C16 C17 C18 . . -176.5(3)
C14 C13 C18 C17 . . 2.1(4)
C12 C13 C18 C17 . . 172.6(3)
C14 C13 C18 C21 . . -174.3(3)
C12 C13 C18 C21 . . -3.8(4)
C16 C17 C18 C13 . . -1.8(4)
C16 C17 C18 C21 . . 174.7(3)
C2 C3 N1 N2 . . 0.0000(10)
C4 C3 N1 N2 . . 180.000(2)
C2 C3 N1 Ti1 . . 180.000(2)
C4 C3 N1 Ti1 . . 0.0000(10)
C2 C1 N2 N1 . . 0.000(2)
C2 C1 N2 B1 . . 180.000(3)
C3 N1 N2 C1 . . 0.0
Ti1 N1 N2 C1 . . 180.0000(10)
C3 N1 N2 B1 . . 180.000(2)
Ti1 N1 N2 B1 . . 0.0000(10)
N4 B1 N2 C1 4_575 . 121.2(2)
N4 B1 N2 C1 . . -121.2(2)
N4 B1 N2 N1 4_575 . -58.8(2)
N4 B1 N2 N1 . . 58.8(2)
C11 C12 N3 N4 . . -0.7(3)
C13 C12 N3 N4 . . 173.6(3)
C11 C12 N3 Ti1 . . 176.9(2)
C13 C12 N3 Ti1 . . -8.8(4)
C11 C10 N4 N3 . . 0.1(3)
C11 C10 N4 B1 . . -178.3(3)
C12 N3 N4 C10 . . 0.4(3)
Ti1 N3 N4 C10 . . -177.68(19)
C12 N3 N4 B1 . . 178.9(3)
Ti1 N3 N4 B1 . . 0.8(3)
N2 B1 N4 C10 . . 118.4(3)
N4 B1 N4 C10 4_575 . -124.4(3)
N2 B1 N4 N3 . . -59.9(3)
N4 B1 N4 N3 4_575 . 57.3(4)
C12 N3 Ti1 N3 . 4_575 140.3(2)
N4 N3 Ti1 N3 . 4_575 -42.4(2)
C12 N3 Ti1 Cl2 . . 49.2(3)
N4 N3 Ti1 Cl2 . . -133.44(18)
C12 N3 Ti1 N1 . . -135.8(3)
N4 N3 Ti1 N1 . . 41.57(18)
C12 N3 Ti1 Cl1 . . -46.0(3)
N4 N3 Ti1 Cl1 . . 131.33(18)
C3 N1 Ti1 N3 . 4_575 -137.94(6)
N2 N1 Ti1 N3 . 4_575 42.06(6)
C3 N1 Ti1 N3 . . 137.94(6)
N2 N1 Ti1 N3 . . -42.06(6)
C3 N1 Ti1 Cl1 . . 47.39(2)
N2 N1 Ti1 Cl1 . . -132.61(2)
C3 N1 Ti1 Cl1 . 4_575 -47.39(2)
N2 N1 Ti1 Cl1 . 4_575 132.61(2)
