#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105135.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_7105135
loop_
_publ_author_name
'Tiong, Pei-Jen'
'Schofield, A Daniel'
'Selby, Jonathan D'
'Nova, Ainara'
'Clot, Eric'
'Mountford, Philip'
_publ_section_title
;
 Single and double substrate insertion into the Ti=N(alpha) bonds of
 terminal titanium hydrazides.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              85
_journal_page_last               87
_journal_paper_doi               10.1039/b920090h
_journal_volume                  46
_journal_year                    2009
_chemical_formula_moiety         'C35 H44 F5 N7 Si2 Ti1'
_chemical_formula_sum            'C35 H44 F5 N7 Si2 Ti'
_chemical_formula_weight         761.84
_chemical_name_systematic
;
Ti(N2NMe){NC(ArF)NNPh2}(py)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 93.8645(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7067(2)
_cell_length_b                   18.2074(2)
_cell_length_c                   15.3084(2)
_cell_measurement_reflns_used    8820
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3811.73(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62187
_diffrn_reflns_theta_full        26.922
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         5.099
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000784
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.32 0.130 1.10 0.135E-01 0.277
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0397
_refine_ls_wR_factor_gt          0.0343
_refine_ls_wR_factor_ref         0.0335
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                7532
_reflns_number_total             8662
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.44
_oxford_diffrn_Wilson_scale      1.69
_oxford_refine_ls_r_factor_ref   0.0329
_oxford_refine_ls_scale          0.7899(7)
_oxford_reflns_number_all        8662
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            b920090h.txt
_cod_data_source_block           Compound_7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C35 H44 F5 N7 Si2 Ti1'
_cod_database_code               7105135
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ti1 Ti 0.139217(16) 0.582445(12) 0.231009(15) 0.0255 1.0000 Uani . . . . . . .
N1 N 0.08346(8) 0.65995(6) 0.27817(7) 0.0282 1.0000 Uani . . . . . . .
N2 N 0.05087(8) 0.77732(6) 0.32733(8) 0.0301 1.0000 Uani . . . . . . .
N3 N -0.01665(8) 0.81625(6) 0.37874(7) 0.0299 1.0000 Uani . . . . . . .
N4 N 0.14401(9) 0.61122(6) 0.10770(8) 0.0315 1.0000 Uani . . . . . . .
N5 N 0.25605(8) 0.56367(6) 0.30929(8) 0.0339 1.0000 Uani . . . . . . .
N6 N 0.20019(8) 0.47606(6) 0.17060(8) 0.0336 1.0000 Uani . . . . . . .
N7 N 0.01120(8) 0.51327(6) 0.24970(7) 0.0301 1.0000 Uani . . . . . . .
C1 C 0.02718(9) 0.70811(7) 0.31750(8) 0.0267 1.0000 Uani . . . . . . .
C2 C -0.06654(9) 0.67738(7) 0.34978(9) 0.0281 1.0000 Uani . . . . . . .
C3 C -0.15811(10) 0.69933(7) 0.31417(9) 0.0296 1.0000 Uani . . . . . . .
C4 C -0.24356(10) 0.66964(8) 0.34120(9) 0.0334 1.0000 Uani . . . . . . .
C5 C -0.24066(10) 0.61711(9) 0.40563(10) 0.0371 1.0000 Uani . . . . . . .
C6 C -0.15129(11) 0.59417(8) 0.44252(10) 0.0380 1.0000 Uani . . . . . . .
C7 C -0.06659(10) 0.62421(8) 0.41389(9) 0.0330 1.0000 Uani . . . . . . .
C8 C -0.00406(10) 0.80389(7) 0.47086(9) 0.0306 1.0000 Uani . . . . . . .
C9 C -0.08604(11) 0.80513(10) 0.51922(10) 0.0436 1.0000 Uani . . . . . . .
C10 C -0.07711(14) 0.79357(11) 0.60898(11) 0.0530 1.0000 Uani . . . . . . .
C11 C 0.01335(14) 0.77813(10) 0.65034(11) 0.0492 1.0000 Uani . . . . . . .
C12 C 0.09451(13) 0.77548(9) 0.60223(11) 0.0467 1.0000 Uani . . . . . . .
C13 C 0.08691(11) 0.78896(8) 0.51232(10) 0.0373 1.0000 Uani . . . . . . .
C14 C -0.03967(9) 0.88700(7) 0.34665(9) 0.0298 1.0000 Uani . . . . . . .
C15 C -0.05483(11) 0.94638(8) 0.40223(11) 0.0368 1.0000 Uani . . . . . . .
C16 C -0.07890(11) 1.01501(8) 0.36712(12) 0.0438 1.0000 Uani . . . . . . .
C17 C -0.08865(11) 1.02573(8) 0.27767(12) 0.0443 1.0000 Uani . . . . . . .
C18 C -0.07380(11) 0.96702(9) 0.22237(11) 0.0406 1.0000 Uani . . . . . . .
C19 C -0.04904(10) 0.89818(8) 0.25588(10) 0.0347 1.0000 Uani . . . . . . .
C20 C 0.19896(13) 0.56381(9) 0.05057(11) 0.0435 1.0000 Uani . . . . . . .
C21 C 0.26084(12) 0.51018(9) 0.10588(12) 0.0439 1.0000 Uani . . . . . . .
C22 C 0.31665(12) 0.49754(9) 0.29642(13) 0.0478 1.0000 Uani . . . . . . .
C23 C 0.25976(12) 0.44009(8) 0.24237(12) 0.0429 1.0000 Uani . . . . . . .
C24 C 0.13336(12) 0.42226(8) 0.12660(11) 0.0413 1.0000 Uani . . . . . . .
C25 C 0.15258(13) 0.77642(8) 0.10674(12) 0.0452 1.0000 Uani . . . . . . .
C26 C 0.10207(13) 0.68947(10) -0.05947(11) 0.0480 1.0000 Uani . . . . . . .
C27 C -0.04137(11) 0.69814(9) 0.07885(10) 0.0413 1.0000 Uani . . . . . . .
C28 C 0.44084(12) 0.60387(11) 0.41077(15) 0.0601 1.0000 Uani . . . . . . .
C29 C 0.25080(13) 0.62314(10) 0.49246(11) 0.0476 1.0000 Uani . . . . . . .
C30 C 0.30458(13) 0.72258(9) 0.34554(11) 0.0428 1.0000 Uani . . . . . . .
C31 C -0.07006(10) 0.51982(9) 0.19617(10) 0.0372 1.0000 Uani . . . . . . .
C32 C -0.15415(12) 0.48040(11) 0.20815(12) 0.0496 1.0000 Uani . . . . . . .
C33 C -0.15543(14) 0.43226(11) 0.27750(13) 0.0542 1.0000 Uani . . . . . . .
C34 C -0.07302(15) 0.42517(10) 0.33259(12) 0.0524 1.0000 Uani . . . . . . .
C35 C 0.00896(12) 0.46651(9) 0.31711(11) 0.0420 1.0000 Uani . . . . . . .
F1 F -0.16597(6) 0.75063(5) 0.25122(6) 0.0376 1.0000 Uani . . . . . . .
F2 F -0.33011(6) 0.69187(5) 0.30379(6) 0.0437 1.0000 Uani . . . . . . .
F3 F -0.32316(7) 0.58787(6) 0.43250(7) 0.0517 1.0000 Uani . . . . . . .
F4 F -0.14733(8) 0.54316(6) 0.50583(7) 0.0570 1.0000 Uani . . . . . . .
F5 F 0.01851(6) 0.59999(5) 0.45270(6) 0.0439 1.0000 Uani . . . . . . .
Si1 Si 0.09221(3) 0.69122(2) 0.06222(3) 0.0334 1.0000 Uani . . . . . . .
Si2 Si 0.30840(3) 0.62587(2) 0.38591(3) 0.0307 1.0000 Uani . . . . . . .
H91 H -0.1487 0.8139 0.4907 0.0523 1.0000 Uiso R . . . . . .
H101 H -0.1332 0.7963 0.6421 0.0639 1.0000 Uiso R . . . . . .
H111 H 0.0194 0.7694 0.7116 0.0589 1.0000 Uiso R . . . . . .
H121 H 0.1565 0.7643 0.6306 0.0554 1.0000 Uiso R . . . . . .
H131 H 0.1435 0.7879 0.4798 0.0446 1.0000 Uiso R . . . . . .
H151 H -0.0487 0.9398 0.4639 0.0440 1.0000 Uiso R . . . . . .
H161 H -0.0888 1.0551 0.4052 0.0523 1.0000 Uiso R . . . . . .
H171 H -0.1053 1.0728 0.2543 0.0527 1.0000 Uiso R . . . . . .
H181 H -0.0807 0.9740 0.1608 0.0485 1.0000 Uiso R . . . . . .
H191 H -0.0384 0.8586 0.2173 0.0417 1.0000 Uiso R . . . . . .
H201 H 0.2400 0.5933 0.0173 0.0531 1.0000 Uiso R . . . . . .
H202 H 0.1544 0.5374 0.0121 0.0531 1.0000 Uiso R . . . . . .
H211 H 0.3139 0.5356 0.1354 0.0533 1.0000 Uiso R . . . . . .
H212 H 0.2854 0.4732 0.0694 0.0533 1.0000 Uiso R . . . . . .
H221 H 0.3727 0.5113 0.2670 0.0564 1.0000 Uiso R . . . . . .
H222 H 0.3367 0.4773 0.3520 0.0564 1.0000 Uiso R . . . . . .
H231 H 0.2181 0.4141 0.2787 0.0509 1.0000 Uiso R . . . . . .
H232 H 0.3041 0.4067 0.2184 0.0509 1.0000 Uiso R . . . . . .
H241 H 0.0943 0.4003 0.1684 0.0494 1.0000 Uiso R . . . . . .
H242 H 0.0924 0.4464 0.0831 0.0494 1.0000 Uiso R . . . . . .
H243 H 0.1703 0.3854 0.0999 0.0494 1.0000 Uiso R . . . . . .
H251 H 0.1217 0.8182 0.0799 0.0542 1.0000 Uiso R . . . . . .
H252 H 0.1471 0.7785 0.1682 0.0542 1.0000 Uiso R . . . . . .
H253 H 0.2197 0.7759 0.0948 0.0542 1.0000 Uiso R . . . . . .
H261 H 0.0740 0.7329 -0.0846 0.0580 1.0000 Uiso R . . . . . .
H262 H 0.1690 0.6868 -0.0718 0.0580 1.0000 Uiso R . . . . . .
H263 H 0.0683 0.6478 -0.0836 0.0580 1.0000 Uiso R . . . . . .
H271 H -0.0666 0.7423 0.0532 0.0496 1.0000 Uiso R . . . . . .
H272 H -0.0508 0.6983 0.1398 0.0496 1.0000 Uiso R . . . . . .
H273 H -0.0745 0.6573 0.0520 0.0496 1.0000 Uiso R . . . . . .
H281 H 0.4685 0.6380 0.4524 0.0715 1.0000 Uiso R . . . . . .
H282 H 0.4743 0.6069 0.3585 0.0715 1.0000 Uiso R . . . . . .
H283 H 0.4469 0.5556 0.4339 0.0715 1.0000 Uiso R . . . . . .
H291 H 0.2819 0.6578 0.5314 0.0574 1.0000 Uiso R . . . . . .
H292 H 0.1833 0.6349 0.4834 0.0574 1.0000 Uiso R . . . . . .
H293 H 0.2577 0.5753 0.5169 0.0574 1.0000 Uiso R . . . . . .
H301 H 0.3338 0.7540 0.3894 0.0513 1.0000 Uiso R . . . . . .
H302 H 0.2385 0.7369 0.3325 0.0513 1.0000 Uiso R . . . . . .
H303 H 0.3394 0.7261 0.2941 0.0513 1.0000 Uiso R . . . . . .
H311 H -0.0697 0.5529 0.1482 0.0447 1.0000 Uiso R . . . . . .
H321 H -0.2104 0.4864 0.1691 0.0596 1.0000 Uiso R . . . . . .
H331 H -0.2124 0.4045 0.2869 0.0660 1.0000 Uiso R . . . . . .
H341 H -0.0721 0.3923 0.3808 0.0634 1.0000 Uiso R . . . . . .
H351 H 0.0657 0.4615 0.3558 0.0504 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2776 0.4457 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Ti1 . N4 . 102.78(5) yes
N1 . Ti1 . N5 . 104.19(5) yes
N4 . Ti1 . N5 . 123.64(5) yes
N1 . Ti1 . N6 . 175.33(5) yes
N4 . Ti1 . N6 . 78.69(5) yes
N5 . Ti1 . N6 . 78.32(4) yes
N1 . Ti1 . N7 . 91.90(5) yes
N4 . Ti1 . N7 . 110.93(5) yes
N5 . Ti1 . N7 . 116.53(5) yes
N6 . Ti1 . N7 . 83.44(4) yes
Ti1 . N1 . C1 . 168.03(10) yes
N3 . N2 . C1 . 111.92(11) yes
N2 . N3 . C8 . 115.01(10) yes
N2 . N3 . C14 . 113.39(11) yes
C8 . N3 . C14 . 119.91(11) yes
Ti1 . N4 . C20 . 117.78(9) yes
Ti1 . N4 . Si1 . 124.55(6) yes
C20 . N4 . Si1 . 117.61(10) yes
Ti1 . N5 . C22 . 120.06(9) yes
Ti1 . N5 . Si2 . 125.24(6) yes
C22 . N5 . Si2 . 113.99(9) yes
Ti1 . N6 . C21 . 98.64(8) yes
Ti1 . N6 . C23 . 105.60(9) yes
C21 . N6 . C23 . 112.24(12) yes
Ti1 . N6 . C24 . 120.44(9) yes
C21 . N6 . C24 . 109.56(13) yes
C23 . N6 . C24 . 109.93(11) yes
Ti1 . N7 . C31 . 120.47(10) yes
Ti1 . N7 . C35 . 121.68(10) yes
C31 . N7 . C35 . 117.74(13) yes
N1 . C1 . N2 . 122.50(12) yes
N1 . C1 . C2 . 115.62(11) yes
N2 . C1 . C2 . 121.88(11) yes
C1 . C2 . C3 . 121.88(12) yes
C1 . C2 . C7 . 122.20(11) yes
C3 . C2 . C7 . 115.88(12) yes
C2 . C3 . C4 . 122.10(13) yes
C2 . C3 . F1 . 120.51(12) yes
C4 . C3 . F1 . 117.39(12) yes
C3 . C4 . C5 . 120.33(12) yes
C3 . C4 . F2 . 119.82(13) yes
C5 . C4 . F2 . 119.86(13) yes
C4 . C5 . C6 . 119.17(13) yes
C4 . C5 . F3 . 120.90(13) yes
C6 . C5 . F3 . 119.93(14) yes
C5 . C6 . C7 . 119.52(14) yes
C5 . C6 . F4 . 119.84(13) yes
C7 . C6 . F4 . 120.64(13) yes
C6 . C7 . C2 . 123.00(13) yes
C6 . C7 . F5 . 116.86(13) yes
C2 . C7 . F5 . 120.14(12) yes
N3 . C8 . C9 . 118.46(13) yes
N3 . C8 . C13 . 121.88(13) yes
C9 . C8 . C13 . 119.64(14) yes
C8 . C9 . C10 . 120.38(15) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 119.8 no
C9 . C10 . C11 . 120.06(16) yes
C9 . C10 . H101 . 120.0 no
C11 . C10 . H101 . 120.0 no
C10 . C11 . C12 . 119.64(16) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 120.2 no
C11 . C12 . C13 . 120.84(15) yes
C11 . C12 . H121 . 119.6 no
C13 . C12 . H121 . 119.6 no
C12 . C13 . C8 . 119.40(15) yes
C12 . C13 . H131 . 120.3 no
C8 . C13 . H131 . 120.3 no
N3 . C14 . C15 . 122.27(13) yes
N3 . C14 . C19 . 118.85(12) yes
C15 . C14 . C19 . 118.87(13) yes
C14 . C15 . C16 . 120.00(15) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 120.0 no
C15 . C16 . C17 . 120.98(15) yes
C15 . C16 . H161 . 119.5 no
C17 . C16 . H161 . 119.5 no
C16 . C17 . C18 . 119.20(14) yes
C16 . C17 . H171 . 120.4 no
C18 . C17 . H171 . 120.4 no
C17 . C18 . C19 . 120.85(15) yes
C17 . C18 . H181 . 119.6 no
C19 . C18 . H181 . 119.6 no
C14 . C19 . C18 . 120.10(14) yes
C14 . C19 . H191 . 119.9 no
C18 . C19 . H191 . 120.0 no
N4 . C20 . C21 . 109.62(13) yes
N4 . C20 . H201 . 109.5 no
C21 . C20 . H201 . 109.5 no
N4 . C20 . H202 . 109.4 no
C21 . C20 . H202 . 109.4 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . N6 . 109.14(12) yes
C20 . C21 . H211 . 109.5 no
N6 . C21 . H211 . 109.6 no
C20 . C21 . H212 . 109.6 no
N6 . C21 . H212 . 109.6 no
H211 . C21 . H212 . 109.5 no
N5 . C22 . C23 . 111.13(12) yes
N5 . C22 . H221 . 109.0 no
C23 . C22 . H221 . 109.0 no
N5 . C22 . H222 . 109.1 no
C23 . C22 . H222 . 109.1 no
H221 . C22 . H222 . 109.5 no
C22 . C23 . N6 . 109.77(12) yes
C22 . C23 . H231 . 109.4 no
N6 . C23 . H231 . 109.4 no
C22 . C23 . H232 . 109.4 no
N6 . C23 . H232 . 109.4 no
H231 . C23 . H232 . 109.5 no
N6 . C24 . H241 . 109.5 no
N6 . C24 . H242 . 109.4 no
H241 . C24 . H242 . 109.5 no
N6 . C24 . H243 . 109.5 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
Si1 . C25 . H251 . 109.5 no
Si1 . C25 . H252 . 109.5 no
H251 . C25 . H252 . 109.5 no
Si1 . C25 . H253 . 109.4 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
Si1 . C26 . H261 . 109.5 no
Si1 . C26 . H262 . 109.5 no
H261 . C26 . H262 . 109.5 no
Si1 . C26 . H263 . 109.5 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
Si1 . C27 . H271 . 109.5 no
Si1 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
Si1 . C27 . H273 . 109.4 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
Si2 . C28 . H281 . 109.5 no
Si2 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 109.5 no
Si2 . C28 . H283 . 109.5 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
Si2 . C29 . H291 . 109.5 no
Si2 . C29 . H292 . 109.4 no
H291 . C29 . H292 . 109.5 no
Si2 . C29 . H293 . 109.5 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
Si2 . C30 . H301 . 109.5 no
Si2 . C30 . H302 . 109.4 no
H301 . C30 . H302 . 109.5 no
Si2 . C30 . H303 . 109.5 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
N7 . C31 . C32 . 122.56(15) yes
N7 . C31 . H311 . 118.7 no
C32 . C31 . H311 . 118.7 no
C31 . C32 . C33 . 119.16(16) yes
C31 . C32 . H321 . 120.4 no
C33 . C32 . H321 . 120.4 no
C32 . C33 . C34 . 118.79(15) yes
C32 . C33 . H331 . 120.6 no
C34 . C33 . H331 . 120.6 no
C33 . C34 . C35 . 119.22(16) yes
C33 . C34 . H341 . 120.4 no
C35 . C34 . H341 . 120.4 no
C34 . C35 . N7 . 122.52(16) yes
C34 . C35 . H351 . 118.7 no
N7 . C35 . H351 . 118.7 no
C26 . Si1 . C27 . 105.84(8) yes
C26 . Si1 . C25 . 108.48(8) yes
C27 . Si1 . C25 . 107.97(8) yes
C26 . Si1 . N4 . 109.10(7) yes
C27 . Si1 . N4 . 112.19(7) yes
C25 . Si1 . N4 . 112.96(7) yes
C28 . Si2 . C30 . 105.92(9) yes
C28 . Si2 . C29 . 106.20(9) yes
C30 . Si2 . C29 . 108.15(8) yes
C28 . Si2 . N5 . 110.24(7) yes
C30 . Si2 . N5 . 112.82(7) yes
C29 . Si2 . N5 . 113.05(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 . N1 . 1.7808(11) yes
Ti1 . N4 . 1.9644(12) yes
Ti1 . N5 . 1.9644(11) yes
Ti1 . N6 . 2.3259(11) yes
Ti1 . N7 . 2.1944(11) yes
N1 . C1 . 1.3375(17) yes
N2 . N3 . 1.4410(15) yes
N2 . C1 . 1.3075(17) yes
N3 . C8 . 1.4271(18) yes
N3 . C14 . 1.4069(17) yes
N4 . C20 . 1.4717(18) yes
N4 . Si1 . 1.7446(12) yes
N5 . C22 . 1.4834(18) yes
N5 . Si2 . 1.7493(12) yes
N6 . C21 . 1.473(2) yes
N6 . C23 . 1.4770(19) yes
N6 . C24 . 1.4727(18) yes
N7 . C31 . 1.3429(18) yes
N7 . C35 . 1.3397(19) yes
C1 . C2 . 1.5143(18) yes
C2 . C3 . 1.3929(18) yes
C2 . C7 . 1.379(2) yes
C3 . C4 . 1.379(2) yes
C3 . F1 . 1.3411(16) yes
C4 . C5 . 1.373(2) yes
C4 . F2 . 1.3445(15) yes
C5 . C6 . 1.379(2) yes
C5 . F3 . 1.3395(17) yes
C6 . C7 . 1.381(2) yes
C6 . F4 . 1.3408(17) yes
C7 . F5 . 1.3471(16) yes
C8 . C9 . 1.387(2) yes
C8 . C13 . 1.387(2) yes
C9 . C10 . 1.387(2) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.383(3) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.376(3) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.395(2) yes
C12 . H121 . 0.950 no
C13 . H131 . 0.950 no
C14 . C15 . 1.3999(19) yes
C14 . C19 . 1.402(2) yes
C15 . C16 . 1.391(2) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.381(3) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.387(2) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.388(2) yes
C18 . H181 . 0.950 no
C19 . H191 . 0.950 no
C20 . C21 . 1.514(2) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . C23 . 1.516(2) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C24 . H243 . 0.950 no
C25 . Si1 . 1.8654(16) yes
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C25 . H253 . 0.950 no
C26 . Si1 . 1.8771(17) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . Si1 . 1.8698(16) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . Si2 . 1.8728(17) yes
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H283 . 0.950 no
C29 . Si2 . 1.8601(17) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . Si2 . 1.8657(16) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . C32 . 1.380(2) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.378(3) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.369(3) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.386(2) yes
C34 . H341 . 0.950 no
C35 . H351 . 0.950 no
