#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/20/7102034.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_7102034
loop_
_publ_author_name
'Martín, Avelino'
'Martínez-Espada, Noelia'
'Mena, Miguel'
'Yélamos, Carlos'
_publ_section_title
;
 Encapsulation of a trinuclear silver(I) cluster by two imido-nitrido
 metalloligands [{Ti(eta5-C5Me5)(micro-NH)}3(micro3-N)].
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2983
_journal_page_last               2985
_journal_paper_doi               10.1039/b704180b
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C61 H96 Ag1 F3 N8 O3 S1 Ti6'
_chemical_formula_sum            'C61 H96 Ag F3 N8 O3 S Ti6'
_chemical_formula_weight         1473.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-02-06T15:07:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.264(9)
_cell_angle_beta                 111.742(12)
_cell_angle_gamma                95.191(9)
_cell_formula_units_Z            1
_cell_length_a                   11.6024(18)
_cell_length_b                   11.6193(11)
_cell_length_c                   14.7433(18)
_cell_measurement_reflns_used    130
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     1690.8(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41498
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.93
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1658P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2514
_reflns_number_gt                5044
_reflns_number_total             7597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704180b.txt
_cod_data_source_block           2
_cod_original_formula_sum        'C61 H96 Ag1 F3 N8 O3 S1 Ti6'
_cod_database_code               7102034
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
C11 C 0.2562(6) 0.3857(5) 0.4576(4) 0.0363(14) Uani 1 1 d .
C12 C 0.2009(5) 0.4396(5) 0.3845(5) 0.0344(13) Uani 1 1 d .
C13 C 0.2656(6) 0.4274(5) 0.3195(5) 0.0352(13) Uani 1 1 d .
C14 C 0.3615(5) 0.3648(5) 0.3506(5) 0.0368(14) Uani 1 1 d .
C15 C 0.3573(6) 0.3398(5) 0.4365(5) 0.0388(15) Uani 1 1 d .
C16 C 0.2165(9) 0.3836(8) 0.5452(6) 0.072(3) Uani 1 1 d .
H16A H 0.2685 0.3417 0.5847 0.109 Uiso 1 1 calc R
H16B H 0.1282 0.3397 0.5139 0.109 Uiso 1 1 calc R
H16C H 0.2278 0.4683 0.592 0.109 Uiso 1 1 calc R
C17 C 0.0956(7) 0.5115(7) 0.3801(7) 0.065(2) Uani 1 1 d .
H17A H 0.0765 0.5385 0.3223 0.097 Uiso 1 1 calc R
H17B H 0.1244 0.5835 0.4456 0.097 Uiso 1 1 calc R
H17C H 0.0201 0.4574 0.3695 0.097 Uiso 1 1 calc R
C18 C 0.2355(8) 0.4756(7) 0.2313(7) 0.066(2) Uani 1 1 d .
H18A H 0.164 0.513 0.2258 0.099 Uiso 1 1 calc R
H18B H 0.2148 0.407 0.1653 0.099 Uiso 1 1 calc R
H18C H 0.3085 0.5374 0.2471 0.099 Uiso 1 1 calc R
C19 C 0.4597(7) 0.3399(8) 0.3062(8) 0.077(3) Uani 1 1 d .
H19A H 0.5158 0.2974 0.3421 0.115 Uiso 1 1 calc R
H19B H 0.5087 0.4182 0.3168 0.115 Uiso 1 1 calc R
H19C H 0.4169 0.2882 0.2317 0.115 Uiso 1 1 calc R
C20 C 0.4507(8) 0.2841(8) 0.5015(8) 0.082(3) Uani 1 1 d .
H20A H 0.5098 0.261 0.4714 0.123 Uiso 1 1 calc R
H20B H 0.4049 0.2109 0.5014 0.123 Uiso 1 1 calc R
H20C H 0.4967 0.345 0.5731 0.123 Uiso 1 1 calc R
C21 C -0.2679(5) 0.1929(5) 0.1554(4) 0.0240(10) Uani 1 1 d .
C22 C -0.2524(5) 0.1484(5) 0.2370(4) 0.0259(11) Uani 1 1 d .
C23 C -0.2875(4) 0.0146(5) 0.1917(4) 0.0248(11) Uani 1 1 d .
C24 C -0.3229(5) -0.0257(5) 0.0797(4) 0.0245(11) Uani 1 1 d .
C25 C -0.3115(4) 0.0858(5) 0.0591(4) 0.0231(10) Uani 1 1 d .
C26 C -0.2525(6) 0.3281(5) 0.1671(5) 0.0368(13) Uani 1 1 d .
H26A H -0.2224 0.382 0.2407 0.055 Uiso 1 1 calc R
H26B H -0.3334 0.3403 0.1269 0.055 Uiso 1 1 calc R
H26C H -0.1918 0.3479 0.1413 0.055 Uiso 1 1 calc R
C27 C -0.2112(6) 0.2298(6) 0.3536(5) 0.0377(14) Uani 1 1 d .
H27A H -0.2084 0.1771 0.3922 0.057 Uiso 1 1 calc R
H27B H -0.2713 0.2799 0.3602 0.057 Uiso 1 1 calc R
H27C H -0.1279 0.2839 0.3818 0.057 Uiso 1 1 calc R
C28 C -0.2929(6) -0.0690(6) 0.2499(5) 0.0410(15) Uani 1 1 d .
H28A H -0.2643 -0.0184 0.324 0.062 Uiso 1 1 calc R
H28B H -0.2385 -0.1253 0.2413 0.062 Uiso 1 1 calc R
H28C H -0.3792 -0.1166 0.2215 0.062 Uiso 1 1 calc R
C29 C -0.3715(5) -0.1568(6) -0.0011(5) 0.0375(14) Uani 1 1 d .
H29A H -0.3869 -0.1563 -0.0696 0.056 Uiso 1 1 calc R
H29B H -0.4499 -0.1948 -0.003 0.056 Uiso 1 1 calc R
H29C H -0.3092 -0.2041 0.017 0.056 Uiso 1 1 calc R
C30 C -0.3482(5) 0.0863(6) -0.0505(4) 0.0352(13) Uani 1 1 d .
H30A H -0.3738 0.0014 -0.1018 0.053 Uiso 1 1 calc R
H30B H -0.2763 0.1319 -0.0521 0.053 Uiso 1 1 calc R
H30C H -0.418 0.1259 -0.0671 0.053 Uiso 1 1 calc R
C31 C 0.2072(5) -0.1264(5) 0.3538(4) 0.0253(11) Uani 1 1 d .
C32 C 0.2461(5) -0.1715(5) 0.2702(4) 0.0243(11) Uani 1 1 d .
C33 C 0.1362(5) -0.2536(5) 0.1776(4) 0.0238(11) Uani 1 1 d .
C34 C 0.0293(5) -0.2597(5) 0.2049(4) 0.0251(11) Uani 1 1 d .
C35 C 0.0738(5) -0.1814(5) 0.3145(4) 0.0263(11) Uani 1 1 d .
C36 C 0.2967(6) -0.0412(6) 0.4682(5) 0.0408(15) Uani 1 1 d .
H36A H 0.2487 -0.0244 0.51 0.061 Uiso 1 1 calc R
H36B H 0.3365 0.0363 0.4704 0.061 Uiso 1 1 calc R
H36C H 0.3612 -0.082 0.4963 0.061 Uiso 1 1 calc R
C37 C 0.3820(5) -0.1455(6) 0.2802(5) 0.0323(12) Uani 1 1 d .
H37A H 0.4379 -0.0869 0.3509 0.048 Uiso 1 1 calc R
H37B H 0.3847 -0.1107 0.2302 0.048 Uiso 1 1 calc R
H37C H 0.4092 -0.2226 0.266 0.048 Uiso 1 1 calc R
C38 C 0.1307(6) -0.3271(6) 0.0696(5) 0.0362(13) Uani 1 1 d .
H38A H 0.0446 -0.3745 0.0217 0.054 Uiso 1 1 calc R
H38B H 0.1862 -0.3834 0.0756 0.054 Uiso 1 1 calc R
H38C H 0.1579 -0.27 0.0429 0.054 Uiso 1 1 calc R
C39 C -0.1039(5) -0.3433(5) 0.1314(5) 0.0382(14) Uani 1 1 d .
H39A H -0.1083 -0.386 0.0618 0.057 Uiso 1 1 calc R
H39B H -0.1653 -0.2929 0.1274 0.057 Uiso 1 1 calc R
H39C H -0.1225 -0.404 0.1583 0.057 Uiso 1 1 calc R
C40 C -0.0039(6) -0.1660(7) 0.3793(6) 0.0462(17) Uani 1 1 d .
H40A H 0.0486 -0.1077 0.4509 0.069 Uiso 1 1 calc R
H40B H -0.0333 -0.2459 0.3794 0.069 Uiso 1 1 calc R
H40C H -0.0762 -0.1348 0.3485 0.069 Uiso 1 1 calc R
Ag1 Ag 0 0 0 0.0500(3) Uani 1 2 d S
N1 N 0.0438(4) 0.0968(4) 0.2992(3) 0.0228(9) Uani 1 1 d .
N12 N 0.0078(4) 0.2180(4) 0.1723(3) 0.0255(9) Uani 1 1 d .
H12 H -0.0054 0.2617 0.134 0.031 Uiso 1 1 calc R
N13 N 0.2262(4) 0.0771(4) 0.2352(3) 0.0250(9) Uani 1 1 d .
H13 H 0.2904 0.071 0.2194 0.03 Uiso 1 1 calc R
N23 N -0.0605(4) -0.0739(4) 0.0993(3) 0.0218(9) Uani 1 1 d .
H23 H -0.1205 -0.1479 0.0677 0.026 Uiso 1 1 calc R
Ti1 Ti 0.15934(8) 0.21957(8) 0.29023(7) 0.0202(2) Uani 1 1 d .
Ti2 Ti -0.10129(8) 0.08295(8) 0.17304(7) 0.0184(2) Uani 1 1 d .
Ti3 Ti 0.09603(8) -0.04501(8) 0.22912(7) 0.0181(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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -1 4 0.126
-9 1 -7 0.16
0 1 0 0.072
1 -17 2 0.113
11 -1 -14 0.158
-6 1 7 0.146
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
C12 C11 C15 106.8(5) . .
C12 C11 C16 125.2(7) . .
C15 C11 C16 127.9(7) . .
C12 C11 Ti1 73.9(3) . .
C15 C11 Ti1 73.7(3) . .
C16 C11 Ti1 119.9(4) . .
C13 C12 C11 108.7(5) . .
C13 C12 C17 123.9(6) . .
C11 C12 C17 127.2(6) . .
C13 C12 Ti1 75.3(3) . .
C11 C12 Ti1 71.4(3) . .
C17 C12 Ti1 123.5(4) . .
C12 C13 C14 108.4(5) . .
C12 C13 C18 124.8(6) . .
C14 C13 C18 126.7(7) . .
C12 C13 Ti1 70.8(3) . .
C14 C13 Ti1 73.0(3) . .
C18 C13 Ti1 122.4(4) . .
C13 C14 C15 107.6(5) . .
C13 C14 C19 125.9(7) . .
C15 C14 C19 126.2(7) . .
C13 C14 Ti1 73.5(3) . .
C15 C14 Ti1 71.0(3) . .
C19 C14 Ti1 125.4(4) . .
C14 C15 C11 108.4(5) . .
C14 C15 C20 125.9(7) . .
C11 C15 C20 125.5(7) . .
C14 C15 Ti1 75.0(3) . .
C11 C15 Ti1 71.2(3) . .
C20 C15 Ti1 123.6(4) . .
C25 C21 C22 107.0(4) . .
C25 C21 C26 126.3(5) . .
C22 C21 C26 126.5(5) . .
C25 C21 Ti2 73.3(3) . .
C22 C21 Ti2 71.0(3) . .
C26 C21 Ti2 125.0(3) . .
C21 C22 C23 109.2(5) . .
C21 C22 C27 125.8(5) . .
C23 C22 C27 125.0(5) . .
C21 C22 Ti2 74.2(3) . .
C23 C22 Ti2 73.4(3) . .
C27 C22 Ti2 121.0(4) . .
C22 C23 C24 107.7(4) . .
C22 C23 C28 126.0(5) . .
C24 C23 C28 126.2(5) . .
C22 C23 Ti2 71.5(3) . .
C24 C23 Ti2 73.2(3) . .
C28 C23 Ti2 123.1(3) . .
C25 C24 C23 106.6(5) . .
C25 C24 C29 126.0(5) . .
C23 C24 C29 127.2(5) . .
C25 C24 Ti2 73.0(3) . .
C23 C24 Ti2 71.7(3) . .
C29 C24 Ti2 123.8(4) . .
C21 C25 C24 109.5(4) . .
C21 C25 C30 126.2(5) . .
C24 C25 C30 124.1(5) . .
C21 C25 Ti2 72.4(3) . .
C24 C25 Ti2 72.3(3) . .
C30 C25 Ti2 124.3(3) . .
C32 C31 C35 109.0(5) . .
C32 C31 C36 124.7(5) . .
C35 C31 C36 126.1(5) . .
C32 C31 Ti3 74.9(3) . .
C35 C31 Ti3 73.2(3) . .
C36 C31 Ti3 121.8(4) . .
C31 C32 C33 107.4(4) . .
C31 C32 C37 126.2(5) . .
C33 C32 C37 126.2(5) . .
C31 C32 Ti3 70.4(3) . .
C33 C32 Ti3 73.7(3) . .
C37 C32 Ti3 125.2(3) . .
C32 C33 C34 108.2(5) . .
C32 C33 C38 126.9(5) . .
C34 C33 C38 124.8(5) . .
C32 C33 Ti3 72.1(3) . .
C34 C33 Ti3 71.8(3) . .
C38 C33 Ti3 123.7(4) . .
C35 C34 C33 107.9(4) . .
C35 C34 C39 126.5(5) . .
C33 C34 C39 125.4(5) . .
C35 C34 Ti3 71.4(3) . .
C33 C34 Ti3 73.6(3) . .
C39 C34 Ti3 124.5(4) . .
C34 C35 C31 107.4(4) . .
C34 C35 C40 126.2(5) . .
C31 C35 C40 126.3(5) . .
C34 C35 Ti3 74.0(3) . .
C31 C35 Ti3 71.6(3) . .
C40 C35 Ti3 122.9(4) . .
N23 Ag1 N23 180.0(3) 2 .
N23 Ag1 Ti2 39.68(11) 2 2
N23 Ag1 Ti2 140.32(11) . 2
N23 Ag1 Ti2 140.32(11) 2 .
N23 Ag1 Ti2 39.68(11) . .
Ti2 Ag1 Ti2 180.00(2) 2 .
N23 Ag1 Ti3 34.28(10) 2 2
N23 Ag1 Ti3 145.72(10) . 2
Ti2 Ag1 Ti3 52.11(2) 2 2
Ti2 Ag1 Ti3 127.89(2) . 2
N23 Ag1 Ti3 145.72(10) 2 .
N23 Ag1 Ti3 34.28(10) . .
Ti2 Ag1 Ti3 127.89(2) 2 .
Ti2 Ag1 Ti3 52.11(2) . .
Ti3 Ag1 Ti3 180.00(4) 2 .
Ti3 N1 Ti2 95.66(18) . .
Ti3 N1 Ti1 94.95(18) . .
Ti2 N1 Ti1 94.48(17) . .
Ti2 N12 Ti1 94.21(18) . .
Ti3 N13 Ti1 94.02(19) . .
Ti2 N23 Ti3 91.73(17) . .
Ti2 N23 Ag1 95.31(17) . .
Ti3 N23 Ag1 107.17(17) . .
N1 Ti1 N13 84.54(18) . .
N1 Ti1 N12 85.01(17) . .
N13 Ti1 N12 107.82(19) . .
N1 Ti1 C11 106.70(19) . .
N13 Ti1 C11 127.7(2) . .
N12 Ti1 C11 123.7(2) . .
N1 Ti1 C12 123.3(2) . .
N13 Ti1 C12 147.35(19) . .
N12 Ti1 C12 92.64(19) . .
C11 Ti1 C12 34.6(2) . .
N1 Ti1 C15 121.5(2) . .
N13 Ti1 C15 95.1(2) . .
N12 Ti1 C15 146.89(19) . .
C11 Ti1 C15 35.1(2) . .
C12 Ti1 C15 57.2(2) . .
N1 Ti1 C14 154.7(2) . .
N13 Ti1 C14 90.90(19) . .
N12 Ti1 C14 119.9(2) . .
C11 Ti1 C14 57.5(2) . .
C12 Ti1 C14 56.6(2) . .
C15 Ti1 C14 34.0(2) . .
N1 Ti1 C13 156.8(2) . .
N13 Ti1 C13 118.2(2) . .
N12 Ti1 C13 91.36(19) . .
C11 Ti1 C13 57.0(2) . .
C12 Ti1 C13 33.9(2) . .
C15 Ti1 C13 56.3(2) . .
C14 Ti1 C13 33.6(2) . .
N1 Ti1 Ti3 42.22(13) . .
N13 Ti1 Ti3 42.70(12) . .
N12 Ti1 Ti3 94.17(13) . .
C11 Ti1 Ti3 131.58(16) . .
C12 Ti1 Ti3 163.04(16) . .
C15 Ti1 Ti3 118.67(14) . .
C14 Ti1 Ti3 130.94(16) . .
C13 Ti1 Ti3 160.86(16) . .
N1 Ti1 Ti2 42.74(12) . .
N13 Ti1 Ti2 94.54(12) . .
N12 Ti1 Ti2 42.56(12) . .
C11 Ti1 Ti2 128.62(16) . .
C12 Ti1 Ti2 117.30(14) . .
C15 Ti1 Ti2 160.35(18) . .
C14 Ti1 Ti2 162.45(17) . .
C13 Ti1 Ti2 131.57(15) . .
Ti3 Ti1 Ti2 60.30(3) . .
N12 Ti2 N1 85.73(17) . .
N12 Ti2 N23 105.70(18) . .
N1 Ti2 N23 85.86(17) . .
N12 Ti2 C22 113.47(19) . .
N1 Ti2 C22 103.45(18) . .
N23 Ti2 C22 140.18(18) . .
N12 Ti2 C23 147.49(19) . .
N1 Ti2 C23 106.51(17) . .
N23 Ti2 C23 105.15(18) . .
C22 Ti2 C23 35.03(18) . .
N12 Ti2 C21 90.73(18) . .
N1 Ti2 C21 129.87(18) . .
N23 Ti2 C21 142.25(17) . .
C22 Ti2 C21 34.77(17) . .
C23 Ti2 C21 58.09(17) . .
N12 Ti2 C24 136.74(18) . .
N1 Ti2 C24 136.77(17) . .
N23 Ti2 C24 88.38(17) . .
C22 Ti2 C24 58.21(18) . .
C23 Ti2 C24 35.06(18) . .
C21 Ti2 C24 58.10(18) . .
N12 Ti2 C25 102.78(18) . .
N1 Ti2 C25 160.63(18) . .
N23 Ti2 C25 108.00(17) . .
C22 Ti2 C25 57.23(17) . .
C23 Ti2 C25 57.50(17) . .
C21 Ti2 C25 34.34(18) . .
C24 Ti2 C25 34.67(17) . .
N12 Ti2 Ti1 43.24(13) . .
N1 Ti2 Ti1 42.79(12) . .
N23 Ti2 Ti1 93.91(12) . .
C22 Ti2 Ti1 119.37(13) . .
C23 Ti2 Ti1 143.07(13) . .
C21 Ti2 Ti1 119.97(13) . .
C24 Ti2 Ti1 177.57(14) . .
C25 Ti2 Ti1 144.59(13) . .
N12 Ti2 Ti3 94.27(14) . .
N1 Ti2 Ti3 41.89(13) . .
N23 Ti2 Ti3 44.16(12) . .
C22 Ti2 Ti3 135.17(13) . .
C23 Ti2 Ti3 115.13(13) . .
C21 Ti2 Ti3 169.70(13) . .
C24 Ti2 Ti3 121.80(13) . .
C25 Ti2 Ti3 151.14(13) . .
Ti1 Ti2 Ti3 59.78(3) . .
N12 Ti2 Ag1 65.71(13) . .
N1 Ti2 Ag1 102.37(12) . .
N23 Ti2 Ag1 45.01(11) . .
C22 Ti2 Ag1 154.02(13) . .
C23 Ti2 Ag1 136.22(14) . .
C21 Ti2 Ag1 121.37(13) . .
C24 Ti2 Ag1 103.35(13) . .
C25 Ti2 Ag1 97.00(12) . .
Ti1 Ti2 Ag1 78.89(3) . .
Ti3 Ti2 Ag1 68.92(3) . .
N1 Ti3 N13 85.72(18) . .
N1 Ti3 N23 86.35(18) . .
N13 Ti3 N23 106.22(17) . .
N1 Ti3 C31 108.61(18) . .
N13 Ti3 C31 104.90(18) . .
N23 Ti3 C31 146.31(18) . .
N1 Ti3 C35 102.24(17) . .
N13 Ti3 C35 139.97(19) . .
N23 Ti3 C35 113.35(18) . .
C31 Ti3 C35 35.23(18) . .
N1 Ti3 C34 126.87(17) . .
N13 Ti3 C34 145.45(18) . .
N23 Ti3 C34 88.94(17) . .
C31 Ti3 C34 57.76(18) . .
C35 Ti3 C34 34.65(19) . .
N1 Ti3 C32 140.11(18) . .
N13 Ti3 C32 90.74(18) . .
N23 Ti3 C32 132.33(18) . .
C31 Ti3 C32 34.71(17) . .
C35 Ti3 C32 58.09(17) . .
C34 Ti3 C32 57.55(17) . .
N1 Ti3 C33 159.70(17) . .
N13 Ti3 C33 111.14(19) . .
N23 Ti3 C33 99.01(18) . .
C31 Ti3 C33 57.29(18) . .
C35 Ti3 C33 57.62(18) . .
C34 Ti3 C33 34.61(17) . .
C32 Ti3 C33 34.20(17) . .
N1 Ti3 Ti1 42.83(12) . .
N13 Ti3 Ti1 43.28(14) . .
N23 Ti3 Ti1 93.99(13) . .
C31 Ti3 Ti1 117.71(13) . .
C35 Ti3 Ti1 135.46(14) . .
C34 Ti3 Ti1 168.84(14) . .
C32 Ti3 Ti1 125.70(13) . .
C33 Ti3 Ti1 154.10(13) . .
N1 Ti3 Ti2 42.45(12) . .
N13 Ti3 Ti2 94.68(13) . .
N23 Ti3 Ti2 44.10(13) . .
C31 Ti3 Ti2 144.13(13) . .
C35 Ti3 Ti2 117.77(13) . .
C34 Ti3 Ti2 116.76(12) . .
C32 Ti3 Ti2 174.30(13) . .
C33 Ti3 Ti2 140.94(13) . .
Ti1 Ti3 Ti2 59.93(3) . .
N1 Ti3 Ag1 93.84(12) . .
N13 Ti3 Ag1 69.15(13) . .
N23 Ti3 Ag1 38.55(11) . .
C31 Ti3 Ag1 156.52(13) . .
C35 Ti3 Ag1 146.96(14) . .
C34 Ti3 Ag1 113.80(14) . .
C32 Ti3 Ag1 121.83(13) . .
C33 Ti3 Ag1 102.57(13) . .
Ti1 Ti3 Ag1 74.39(3) . .
Ti2 Ti3 Ag1 58.97(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C12 1.404(9) .
C11 C15 1.424(9) .
C11 C16 1.530(9) .
C11 Ti1 2.343(5) .
C12 C13 1.402(9) .
C12 C17 1.535(9) .
C12 Ti1 2.374(5) .
C13 C14 1.403(9) .
C13 C18 1.518(9) .
C13 Ti1 2.433(5) .
C14 C15 1.406(9) .
C14 C19 1.515(9) .
C14 Ti1 2.427(5) .
C15 C20 1.509(9) .
C15 Ti1 2.375(5) .
C21 C25 1.417(7) .
C21 C22 1.419(7) .
C21 C26 1.508(7) .
C21 Ti2 2.394(5) .
C22 C23 1.423(8) .
C22 C27 1.522(8) .
C22 Ti2 2.352(5) .
C23 C24 1.438(7) .
C23 C28 1.504(7) .
C23 Ti2 2.377(5) .
C24 C25 1.431(7) .
C24 C29 1.486(8) .
C24 Ti2 2.397(5) .
C25 C30 1.513(7) .
C25 Ti2 2.406(5) .
C31 C32 1.424(7) .
C31 C35 1.432(7) .
C31 C36 1.522(8) .
C31 Ti3 2.355(5) .
C32 C33 1.425(7) .
C32 C37 1.520(7) .
C32 Ti3 2.414(5) .
C33 C34 1.441(7) .
C33 C38 1.513(8) .
C33 Ti3 2.434(5) .
C34 C35 1.425(8) .
C34 C39 1.516(7) .
C34 Ti3 2.410(5) .
C35 C40 1.521(7) .
C35 Ti3 2.376(5) .
Ag1 N23 2.203(4) 2
Ag1 N23 2.203(4) .
Ag1 Ti2 3.1019(9) 2
Ag1 Ti2 3.1019(9) .
Ag1 Ti3 3.3777(9) 2
Ag1 Ti3 3.3777(9) .
N1 Ti3 1.917(4) .
N1 Ti2 1.937(4) .
N1 Ti1 1.939(4) .
N12 Ti2 1.930(4) .
N12 Ti1 1.955(4) .
N13 Ti3 1.932(4) .
N13 Ti1 1.953(5) .
N23 Ti2 1.989(4) .
N23 Ti3 1.991(4) .
Ti1 Ti3 2.8418(12) .
Ti1 Ti2 2.8461(13) .
Ti2 Ti3 2.8566(12) .
