#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:04:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179438 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/35/4333593.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_4333593
loop_
_publ_author_name
'Avelino Martín'
'Noelia Martínez-Espada'
'Miguel Mena'
'Adrián Pérez-Redondo'
'Carlos Yélamos'
_publ_section_title
;
 Copper(I) and Silver(I) Complexes Supported by the Tridentate
 [{Ti(η5-C5Me5)(μ-NH)}3(μ3-N)] Metalloligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              918
_journal_page_last               930
_journal_paper_doi               10.1021/ic302113k
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C30 H51 Ag N5 Ti3),2(CF3O3S),C7 H8'
_chemical_formula_sum            'C69 H110 Ag2 F6 N10 O6 S2 Ti6'
_chemical_formula_weight         1856.93
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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             2012-04-09T18:08:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 121.823(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.798(6)
_cell_length_b                   12.1557(19)
_cell_length_c                   22.225(3)
_cell_measurement_reflns_used    179
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     8447(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1644
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            92545
_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        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.05
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.68
_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    1.46
_exptl_crystal_description       prism
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.262
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9637
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+18.4995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                5604
_reflns_number_total             9637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302113k_si_001_2.cif
_cod_data_source_block           5
_cod_database_code               4333593
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.15029(15) 0.9375(4) 0.2598(2) 0.0346(11) Uani 1 1 d . . .
C12 C 0.14594(14) 1.0351(4) 0.2210(2) 0.0328(10) Uani 1 1 d . . .
C13 C 0.18579(14) 1.0550(3) 0.2266(2) 0.0311(10) Uani 1 1 d . . .
C14 C 0.21440(13) 0.9688(4) 0.2678(2) 0.0310(10) Uani 1 1 d . . .
C15 C 0.19277(14) 0.8958(4) 0.2892(2) 0.0317(10) Uani 1 1 d . . .
C16 C 0.11648(18) 0.8880(5) 0.2702(3) 0.0577(16) Uani 1 1 d . . .
H16A H 0.1194 0.9176 0.3135 0.086 Uiso 1 1 calc R . .
H16B H 0.1199 0.8079 0.2742 0.086 Uiso 1 1 calc R . .
H16C H 0.0881 0.9062 0.2295 0.086 Uiso 1 1 calc R . .
C17 C 0.10704(17) 1.1101(5) 0.1849(3) 0.0574(15) Uani 1 1 d . . .
H17A H 0.0903 1.1011 0.2073 0.086 Uiso 1 1 calc R . .
H17B H 0.0893 1.0907 0.1347 0.086 Uiso 1 1 calc R . .
H17C H 0.1164 1.1867 0.1895 0.086 Uiso 1 1 calc R . .
C18 C 0.19701(19) 1.1533(4) 0.1973(3) 0.0523(14) Uani 1 1 d . . .
H18A H 0.1713 1.1792 0.154 0.079 Uiso 1 1 calc R . .
H18B H 0.2186 1.1317 0.1864 0.079 Uiso 1 1 calc R . .
H18C H 0.2084 1.2125 0.2325 0.079 Uiso 1 1 calc R . .
C19 C 0.25987(15) 0.9576(5) 0.2861(3) 0.0525(14) Uani 1 1 d . . .
H19A H 0.2756 1.0255 0.3087 0.079 Uiso 1 1 calc R . .
H19B H 0.2601 0.9444 0.2428 0.079 Uiso 1 1 calc R . .
H19C H 0.2736 0.8957 0.3187 0.079 Uiso 1 1 calc R . .
C20 C 0.21218(19) 0.7981(4) 0.3376(3) 0.0541(15) Uani 1 1 d . . .
H20A H 0.2329 0.7624 0.329 0.081 Uiso 1 1 calc R . .
H20B H 0.1896 0.7456 0.3284 0.081 Uiso 1 1 calc R . .
H20C H 0.2267 0.8226 0.387 0.081 Uiso 1 1 calc R . .
C21 C 0.06655(14) 0.9764(4) -0.0890(2) 0.0333(10) Uani 1 1 d . . .
C22 C 0.08585(14) 0.9008(4) -0.1130(2) 0.0314(10) Uani 1 1 d . . .
C23 C 0.12903(14) 0.9342(4) -0.0848(2) 0.0306(10) Uani 1 1 d . . .
C24 C 0.13621(14) 1.0327(4) -0.0447(2) 0.0339(11) Uani 1 1 d . . .
C25 C 0.09775(15) 1.0586(4) -0.0468(2) 0.0335(11) Uani 1 1 d . . .
C26 C 0.02074(15) 0.9742(5) -0.1059(3) 0.0515(14) Uani 1 1 d . . .
H26A H 0.0033 1.0254 -0.1448 0.077 Uiso 1 1 calc R . .
H26B H 0.0203 0.9962 -0.0639 0.077 Uiso 1 1 calc R . .
H26C H 0.0092 0.8996 -0.12 0.077 Uiso 1 1 calc R . .
C27 C 0.06403(18) 0.8050(4) -0.1627(3) 0.0525(14) Uani 1 1 d . . .
H27A H 0.0456 0.7669 -0.1497 0.079 Uiso 1 1 calc R . .
H27B H 0.0857 0.7539 -0.1591 0.079 Uiso 1 1 calc R . .
H27C H 0.0466 0.8322 -0.2114 0.079 Uiso 1 1 calc R . .
C28 C 0.16180(17) 0.8787(5) -0.0959(3) 0.0490(13) Uani 1 1 d . . .
H28A H 0.1679 0.9255 -0.1254 0.074 Uiso 1 1 calc R . .
H28B H 0.1506 0.8078 -0.1195 0.074 Uiso 1 1 calc R . .
H28C H 0.1882 0.8667 -0.05 0.074 Uiso 1 1 calc R . .
C29 C 0.17665(17) 1.1009(4) -0.0094(3) 0.0542(15) Uani 1 1 d . . .
H29A H 0.1743 1.159 -0.0418 0.081 Uiso 1 1 calc R . .
H29B H 0.2012 1.0537 0.0026 0.081 Uiso 1 1 calc R . .
H29C H 0.1807 1.1342 0.0339 0.081 Uiso 1 1 calc R . .
C30 C 0.0911(2) 1.1564(4) -0.0114(3) 0.0562(15) Uani 1 1 d . . .
H30A H 0.1176 1.1715 0.0338 0.084 Uiso 1 1 calc R . .
H30B H 0.0681 1.1399 -0.0028 0.084 Uiso 1 1 calc R . .
H30C H 0.0832 1.2209 -0.0423 0.084 Uiso 1 1 calc R . .
C31 C 0.09052(14) 0.5150(3) 0.0850(3) 0.0367(12) Uani 1 1 d . . .
C32 C 0.07871(14) 0.5774(4) 0.1265(2) 0.0350(11) Uani 1 1 d . . .
C33 C 0.04467(14) 0.6472(4) 0.0809(3) 0.0351(11) Uani 1 1 d . . .
C34 C 0.03473(14) 0.6294(4) 0.0107(3) 0.0415(12) Uani 1 1 d . . .
C35 C 0.06349(17) 0.5478(4) 0.0134(3) 0.0435(13) Uani 1 1 d . . .
C36 C 0.1247(2) 0.4282(4) 0.1133(5) 0.089(3) Uani 1 1 d . . .
H36A H 0.1114 0.3552 0.1027 0.133 Uiso 1 1 calc R . .
H36B H 0.1435 0.4368 0.1647 0.133 Uiso 1 1 calc R . .
H36C H 0.1416 0.436 0.0911 0.133 Uiso 1 1 calc R . .
C37 C 0.0978(2) 0.5640(5) 0.2052(3) 0.0673(18) Uani 1 1 d . . .
H37A H 0.092 0.63 0.224 0.101 Uiso 1 1 calc R . .
H37B H 0.1288 0.5535 0.2288 0.101 Uiso 1 1 calc R . .
H37C H 0.0851 0.4998 0.2138 0.101 Uiso 1 1 calc R . .
C38 C 0.02233(19) 0.7276(5) 0.1032(4) 0.072(2) Uani 1 1 d . . .
H38A H 0.0378 0.731 0.1551 0.108 Uiso 1 1 calc R . .
H38B H -0.0071 0.7029 0.0848 0.108 Uiso 1 1 calc R . .
H38C H 0.0219 0.8008 0.0844 0.108 Uiso 1 1 calc R . .
C39 C -0.00160(18) 0.6840(6) -0.0545(4) 0.086(2) Uani 1 1 d . . .
H39A H -0.0267 0.6357 -0.0759 0.129 Uiso 1 1 calc R . .
H39B H 0.007 0.6976 -0.0887 0.129 Uiso 1 1 calc R . .
H39C H -0.0087 0.7539 -0.0412 0.129 Uiso 1 1 calc R . .
C40 C 0.0636(3) 0.4986(6) -0.0503(4) 0.097(3) Uani 1 1 d . . .
H40A H 0.0926 0.4752 -0.0354 0.145 Uiso 1 1 calc R . .
H40B H 0.0538 0.5543 -0.0876 0.145 Uiso 1 1 calc R . .
H40C H 0.0443 0.4351 -0.0684 0.145 Uiso 1 1 calc R . .
Ag1 Ag 0.194896(11) 0.72555(3) 0.10793(2) 0.04191(12) Uani 1 1 d . . .
N1 N 0.10030(10) 0.8666(3) 0.07595(17) 0.0232(7) Uani 1 1 d . . .
N2 N 0.24867(13) 0.6710(4) 0.0992(2) 0.0468(11) Uani 1 1 d . . .
H5A H 0.2464 0.7009 0.0598 0.07 Uiso 1 1 calc R . .
H5B H 0.2483 0.5963 0.096 0.07 Uiso 1 1 calc R . .
H5C H 0.2737 0.693 0.1382 0.07 Uiso 1 1 calc R . .
N12 N 0.17588(11) 0.9250(3) 0.09939(18) 0.0271(8) Uani 1 1 d . . .
H12 H 0.2005 0.9493 0.1071 0.033 Uiso 1 1 calc R . .
N13 N 0.15798(10) 0.7250(3) 0.16887(17) 0.0235(7) Uani 1 1 d . . .
H13 H 0.1761 0.6783 0.201 0.028 Uiso 1 1 calc R . .
N23 N 0.11950(10) 0.7273(3) 0.00506(17) 0.0234(7) Uani 1 1 d . . .
H23 H 0.1088 0.6873 -0.0366 0.028 Uiso 1 1 calc R . .
Ti1 Ti 0.15560(2) 0.88710(6) 0.16180(4) 0.02216(17) Uani 1 1 d . . .
Ti2 Ti 0.12134(2) 0.88909(6) 0.01327(4) 0.02281(17) Uani 1 1 d . . .
Ti3 Ti 0.10407(2) 0.70761(6) 0.07589(4) 0.02085(16) Uani 1 1 d . . .
C1 C 0.3210(10) 1.027(3) 0.0814(15) 0.071(8) Uani 0.52(2) 1 d PU A 1
F1 F 0.2946(10) 1.084(2) 0.0262(14) 0.134(12) Uani 0.52(2) 1 d P A 1
F2 F 0.3518(6) 1.0952(19) 0.1263(9) 0.102(6) Uani 0.52(2) 1 d P A 1
F3 F 0.3400(6) 0.963(2) 0.0544(15) 0.166(12) Uani 0.52(2) 1 d P A 1
O1 O 0.2743(12) 0.878(3) 0.0509(18) 0.085(9) Uani 0.52(2) 1 d P A 1
O2 O 0.3286(7) 0.8767(10) 0.1671(6) 0.107(6) Uani 0.52(2) 1 d P A 1
O3 O 0.2822(6) 1.0241(13) 0.1462(12) 0.084(5) Uani 0.52(2) 1 d P A 1
S1 S 0.2964(3) 0.9440(5) 0.1153(3) 0.0503(17) Uani 0.52(2) 1 d PU A 1
C1' C 0.3173(11) 1.064(3) 0.0588(18) 0.068(10) Uani 0.48(2) 1 d PU A 2
F1' F 0.2820(5) 1.1269(12) 0.0271(11) 0.067(4) Uani 0.48(2) 1 d P A 2
F2' F 0.3470(7) 1.1355(14) 0.0987(15) 0.105(7) Uani 0.48(2) 1 d P A 2
F3' F 0.3217(8) 1.031(2) 0.0070(13) 0.151(9) Uani 0.48(2) 1 d P A 2
O1' O 0.2664(11) 0.896(3) 0.056(2) 0.076(8) Uani 0.48(2) 1 d P A 2
O2' O 0.3540(7) 0.9056(13) 0.1387(15) 0.180(18) Uani 0.48(2) 1 d P A 2
O3' O 0.3017(10) 1.010(2) 0.1527(11) 0.120(9) Uani 0.48(2) 1 d P A 2
S1' S 0.3127(5) 0.9540(5) 0.1068(7) 0.084(4) Uani 0.48(2) 1 d PU A 2
C201 C 0 0.5938(7) 0.25 0.060(2) Uani 1 2 d SU . .
C202 C 0.0371(2) 0.6556(9) 0.2937(3) 0.085(2) Uani 1 1 d U . .
H202 H 0.0635 0.6195 0.3242 0.102 Uiso 1 1 calc R . .
C203 C 0.0350(4) 0.7692(11) 0.2922(6) 0.145(6) Uani 1 1 d U . .
H203 H 0.0597 0.8118 0.3227 0.175 Uiso 1 1 calc R . .
C204 C 0 0.8153(13) 0.25 0.183(10) Uani 1 2 d SU . .
H204 H 0 0.8935 0.25 0.22 Uiso 1 2 calc SR . .
C207 C 0 0.4707(9) 0.25 0.178(9) Uani 1 2 d S . .
H20D H -0.0289 0.4438 0.2162 0.267 Uiso 0.5 1 calc PR . .
H20E H 0.0092 0.4438 0.2975 0.267 Uiso 0.5 1 calc PR . .
H20F H 0.0197 0.4438 0.2363 0.267 Uiso 0.5 1 calc PR . .
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
0 1 -3 0.131
0 -1 2 0.011
1 6 6 0.067
-1 -6 -7 0.147
-3 0 1 0.055
4 0 -1 0.152
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 108.6(4) . .
C12 C11 C16 126.0(5) . .
C15 C11 C16 125.4(5) . .
C12 C11 Ti1 72.4(2) . .
C15 C11 Ti1 74.3(2) . .
C16 C11 Ti1 120.9(3) . .
C11 C12 C13 107.9(4) . .
C11 C12 C17 126.3(4) . .
C13 C12 C17 125.6(4) . .
C11 C12 Ti1 72.6(2) . .
C13 C12 Ti1 74.2(2) . .
C17 C12 Ti1 122.6(3) . .
C14 C13 C12 108.0(4) . .
C14 C13 C18 125.4(4) . .
C12 C13 C18 126.6(4) . .
C14 C13 Ti1 73.2(2) . .
C12 C13 Ti1 71.0(2) . .
C18 C13 Ti1 123.7(3) . .
C13 C14 C15 108.6(4) . .
C13 C14 C19 125.4(4) . .
C15 C14 C19 126.0(4) . .
C13 C14 Ti1 72.4(2) . .
C15 C14 Ti1 72.5(2) . .
C19 C14 Ti1 121.5(3) . .
C14 C15 C11 107.1(4) . .
C14 C15 C20 126.1(4) . .
C11 C15 C20 126.7(4) . .
C14 C15 Ti1 73.0(2) . .
C11 C15 Ti1 70.9(2) . .
C20 C15 Ti1 124.5(3) . .
C22 C21 C25 107.9(4) . .
C22 C21 C26 127.0(4) . .
C25 C21 C26 125.1(4) . .
C22 C21 Ti2 74.3(2) . .
C25 C21 Ti2 72.5(2) . .
C26 C21 Ti2 120.3(3) . .
C23 C22 C21 108.2(4) . .
C23 C22 C27 125.5(4) . .
C21 C22 C27 126.3(4) . .
C23 C22 Ti2 73.1(2) . .
C21 C22 Ti2 70.8(2) . .
C27 C22 Ti2 124.1(3) . .
C22 C23 C24 108.0(4) . .
C22 C23 C28 127.0(4) . .
C24 C23 C28 125.0(4) . .
C22 C23 Ti2 72.3(2) . .
C24 C23 Ti2 72.4(2) . .
C28 C23 Ti2 122.1(3) . .
C25 C24 C23 108.1(4) . .
C25 C24 C29 125.8(4) . .
C23 C24 C29 126.1(4) . .
C25 C24 Ti2 71.0(2) . .
C23 C24 Ti2 72.9(2) . .
C29 C24 Ti2 124.2(3) . .
C24 C25 C21 107.9(4) . .
C24 C25 C30 125.8(5) . .
C21 C25 C30 126.3(4) . .
C24 C25 Ti2 74.1(2) . .
C21 C25 Ti2 72.0(2) . .
C30 C25 Ti2 120.2(3) . .
C35 C31 C32 107.6(4) . .
C35 C31 C36 127.2(6) . .
C32 C31 C36 125.1(5) . .
C35 C31 Ti3 71.8(2) . .
C32 C31 Ti3 71.8(2) . .
C36 C31 Ti3 123.3(3) . .
C33 C32 C31 108.3(4) . .
C33 C32 C37 126.4(5) . .
C31 C32 C37 125.2(5) . .
C33 C32 Ti3 71.5(2) . .
C31 C32 Ti3 73.8(2) . .
C37 C32 Ti3 123.7(3) . .
C32 C33 C34 108.4(4) . .
C32 C33 C38 125.6(5) . .
C34 C33 C38 126.0(5) . .
C32 C33 Ti3 74.2(2) . .
C34 C33 Ti3 72.8(2) . .
C38 C33 Ti3 119.3(3) . .
C33 C34 C35 107.7(4) . .
C33 C34 C39 124.9(5) . .
C35 C34 C39 127.3(6) . .
C33 C34 Ti3 72.3(2) . .
C35 C34 Ti3 73.6(2) . .
C39 C34 Ti3 122.2(3) . .
C31 C35 C34 108.0(4) . .
C31 C35 C40 125.6(6) . .
C34 C35 C40 126.3(6) . .
C31 C35 Ti3 74.0(2) . .
C34 C35 Ti3 71.5(2) . .
C40 C35 Ti3 123.0(3) . .
N2 Ag1 N13 150.01(14) . .
N2 Ag1 N23 122.76(14) . .
N13 Ag1 N23 80.12(11) . .
N2 Ag1 N12 121.09(14) . .
N13 Ag1 N12 79.90(11) . .
N23 Ag1 N12 77.93(11) . .
N2 Ag1 Ti1 150.65(12) . .
N13 Ag1 Ti1 40.59(8) . .
N23 Ag1 Ti1 79.92(8) . .
N12 Ag1 Ti1 39.70(8) . .
N2 Ag1 Ti3 153.09(12) . .
N13 Ag1 Ti3 40.73(8) . .
N23 Ag1 Ti3 39.79(7) . .
N12 Ag1 Ti3 79.78(8) . .
Ti1 Ag1 Ti3 56.24(2) . .
N2 Ag1 Ti2 129.62(11) . .
N13 Ag1 Ti2 80.34(8) . .
N23 Ag1 Ti2 39.25(8) . .
N12 Ag1 Ti2 38.90(8) . .
Ti1 Ag1 Ti2 55.12(2) . .
Ti3 Ag1 Ti2 55.26(2) . .
Ti1 N1 Ti2 94.58(14) . .
Ti1 N1 Ti3 95.20(14) . .
Ti2 N1 Ti3 94.84(14) . .
Ti1 N12 Ti2 93.63(15) . .
Ti1 N12 Ag1 85.04(12) . .
Ti2 N12 Ag1 87.68(12) . .
Ti1 N13 Ti3 92.59(14) . .
Ti1 N13 Ag1 88.07(12) . .
Ti3 N13 Ag1 87.97(12) . .
Ti3 N23 Ti2 93.34(14) . .
Ti3 N23 Ag1 85.16(12) . .
Ti2 N23 Ag1 87.52(12) . .
N1 Ti1 N12 85.80(14) . .
N1 Ti1 N13 85.96(13) . .
N12 Ti1 N13 105.99(14) . .
N1 Ti1 C12 104.96(15) . .
N12 Ti1 C12 116.33(15) . .
N13 Ti1 C12 136.75(15) . .
N1 Ti1 C11 112.72(15) . .
N12 Ti1 C11 147.49(15) . .
N13 Ti1 C11 101.93(15) . .
C12 Ti1 C11 35.05(16) . .
N1 Ti1 C13 127.79(15) . .
N12 Ti1 C13 89.77(15) . .
N13 Ti1 C13 144.27(15) . .
C12 Ti1 C13 34.78(15) . .
C11 Ti1 C13 57.73(15) . .
N1 Ti1 C15 144.45(15) . .
N12 Ti1 C15 129.30(15) . .
N13 Ti1 C15 88.64(14) . .
C12 Ti1 C15 58.11(15) . .
C11 Ti1 C15 34.86(16) . .
C13 Ti1 C15 57.53(15) . .
N1 Ti1 C14 161.61(14) . .
N12 Ti1 C14 96.58(15) . .
N13 Ti1 C14 110.67(14) . .
C12 Ti1 C14 57.65(15) . .
C11 Ti1 C14 57.51(15) . .
C13 Ti1 C14 34.36(15) . .
C15 Ti1 C14 34.47(15) . .
N1 Ti1 Ti2 42.72(10) . .
N12 Ti1 Ti2 43.35(10) . .
N13 Ti1 Ti2 94.29(10) . .
C12 Ti1 Ti2 122.32(11) . .
C11 Ti1 Ti2 149.76(12) . .
C13 Ti1 Ti2 117.99(11) . .
C15 Ti1 Ti2 172.63(11) . .
C14 Ti1 Ti2 138.45(11) . .
N1 Ti1 Ti3 42.43(10) . .
N12 Ti1 Ti3 94.20(10) . .
N13 Ti1 Ti3 43.79(10) . .
C12 Ti1 Ti3 135.30(11) . .
C11 Ti1 Ti3 117.66(11) . .
C13 Ti1 Ti3 168.83(11) . .
C15 Ti1 Ti3 125.67(11) . .
C14 Ti1 Ti3 154.36(11) . .
Ti2 Ti1 Ti3 59.99(3) . .
N1 Ti1 Ag1 89.99(10) . .
N12 Ti1 Ag1 55.26(10) . .
N13 Ti1 Ag1 51.34(9) . .
C12 Ti1 Ag1 162.75(11) . .
C11 Ti1 Ag1 144.89(13) . .
C13 Ti1 Ag1 128.28(11) . .
C15 Ti1 Ag1 113.47(11) . .
C14 Ti1 Ag1 106.40(11) . .
Ti2 Ti1 Ag1 63.87(2) . .
Ti3 Ti1 Ag1 61.90(2) . .
N1 Ti2 N12 85.45(14) . .
N1 Ti2 N23 85.34(13) . .
N12 Ti2 N23 106.28(14) . .
N1 Ti2 C21 107.14(15) . .
N12 Ti2 C21 139.40(15) . .
N23 Ti2 C21 112.99(15) . .
N1 Ti2 C25 111.30(15) . .
N12 Ti2 C25 103.91(15) . .
N23 Ti2 C25 146.53(15) . .
C21 Ti2 C25 35.49(16) . .
N1 Ti2 C22 132.34(15) . .
N12 Ti2 C22 140.97(15) . .
N23 Ti2 C22 88.86(14) . .
C21 Ti2 C22 34.96(15) . .
C25 Ti2 C22 58.25(15) . .
N1 Ti2 C24 141.27(15) . .
N12 Ti2 C24 87.49(15) . .
N23 Ti2 C24 133.02(15) . .
C21 Ti2 C24 58.28(15) . .
C25 Ti2 C24 34.88(15) . .
C22 Ti2 C24 57.65(16) . .
N1 Ti2 C23 165.19(14) . .
N12 Ti2 C23 106.58(15) . .
N23 Ti2 C23 99.10(15) . .
C21 Ti2 C23 58.10(15) . .
C25 Ti2 C23 58.08(15) . .
C22 Ti2 C23 34.55(15) . .
C24 Ti2 C23 34.68(15) . .
N1 Ti2 Ti1 42.70(10) . .
N12 Ti2 Ti1 43.02(10) . .
N23 Ti2 Ti1 94.10(10) . .
C21 Ti2 Ti1 139.02(12) . .
C25 Ti2 Ti1 118.04(12) . .
C22 Ti2 Ti1 173.74(11) . .
C24 Ti2 Ti1 122.85(12) . .
C23 Ti2 Ti1 149.48(11) . .
N1 Ti2 Ti3 42.60(10) . .
N12 Ti2 Ti3 94.17(10) . .
N23 Ti2 Ti3 43.01(9) . .
C21 Ti2 Ti3 121.51(11) . .
C25 Ti2 Ti3 147.33(11) . .
C22 Ti2 Ti3 119.58(11) . .
C24 Ti2 Ti3 176.02(12) . .
C23 Ti2 Ti3 141.40(11) . .
Ti1 Ti2 Ti3 60.26(3) . .
N1 Ti2 Ag1 87.63(10) . .
N12 Ti2 Ag1 53.42(10) . .
N23 Ti2 Ag1 53.23(9) . .
C21 Ti2 Ag1 159.77(12) . .
C25 Ti2 Ag1 150.42(12) . .
C22 Ti2 Ag1 124.90(11) . .
C24 Ti2 Ag1 117.67(11) . .
C23 Ti2 Ag1 106.39(10) . .
Ti1 Ti2 Ag1 61.01(2) . .
Ti3 Ti2 Ag1 60.97(2) . .
N1 Ti3 N23 85.95(14) . .
N1 Ti3 N13 85.74(14) . .
N23 Ti3 N13 105.75(13) . .
N1 Ti3 C33 103.98(15) . .
N23 Ti3 C33 138.28(16) . .
N13 Ti3 C33 115.23(16) . .
N1 Ti3 C34 110.25(15) . .
N23 Ti3 C34 103.52(16) . .
N13 Ti3 C34 147.51(16) . .
C33 Ti3 C34 34.87(17) . .
N1 Ti3 C35 141.80(18) . .
N23 Ti3 C35 89.42(15) . .
N13 Ti3 C35 131.74(18) . .
C33 Ti3 C35 57.73(16) . .
C34 Ti3 C35 34.87(17) . .
N1 Ti3 C32 127.77(15) . .
N23 Ti3 C32 144.20(15) . .
N13 Ti3 C32 90.25(14) . .
C33 Ti3 C32 34.36(16) . .
C34 Ti3 C32 57.45(16) . .
C35 Ti3 C32 57.23(16) . .
N1 Ti3 C31 160.95(15) . .
N23 Ti3 C31 110.27(16) . .
N13 Ti3 C31 98.77(15) . .
C33 Ti3 C31 57.32(15) . .
C34 Ti3 C31 57.40(15) . .
C35 Ti3 C31 34.20(17) . .
C32 Ti3 C31 34.43(16) . .
N1 Ti3 Ti2 42.57(10) . .
N23 Ti3 Ti2 43.65(10) . .
N13 Ti3 Ti2 93.93(10) . .
C33 Ti3 Ti2 135.43(12) . .
C34 Ti3 Ti2 117.18(12) . .
C35 Ti3 Ti2 125.11(12) . .
C32 Ti3 Ti2 168.88(12) . .
C31 Ti3 Ti2 153.63(13) . .
N1 Ti3 Ti1 42.37(10) . .
N23 Ti3 Ti1 94.15(10) . .
N13 Ti3 Ti1 43.62(10) . .
C33 Ti3 Ti1 120.64(12) . .
C34 Ti3 Ti1 146.62(13) . .
C35 Ti3 Ti1 174.89(13) . .
C32 Ti3 Ti1 118.39(12) . .
C31 Ti3 Ti1 140.71(13) . .
Ti2 Ti3 Ti1 59.74(3) . .
N1 Ti3 Ag1 89.91(9) . .
N23 Ti3 Ag1 55.05(9) . .
N13 Ti3 Ag1 51.31(9) . .
C33 Ti3 Ag1 160.48(12) . .
C34 Ti3 Ag1 150.42(14) . .
C35 Ti3 Ag1 117.83(13) . .
C32 Ti3 Ag1 126.16(12) . .
C31 Ti3 Ag1 107.41(10) . .
Ti2 Ti3 Ag1 63.77(2) . .
Ti1 Ti3 Ag1 61.86(2) . .
F1 C1 F2 107(3) . .
F1 C1 F3 101(2) . .
F2 C1 F3 105(2) . .
F1 C1 S1 114(2) . .
F2 C1 S1 117.5(17) . .
F3 C1 S1 111(2) . .
O2 S1 O3 111.5(11) . .
O2 S1 O1 106.0(15) . .
O3 S1 O1 133.4(18) . .
O2 S1 C1 106.3(14) . .
O3 S1 C1 102.3(12) . .
O1 S1 C1 92.5(17) . .
F3' C1' F2' 111(2) . .
F3' C1' F1' 104(3) . .
F2' C1' F1' 102(3) . .
F3' C1' S1' 113(3) . .
F2' C1' S1' 114(2) . .
F1' C1' S1' 112.0(17) . .
O2' S1' O3' 117.6(15) . .
O2' S1' O1' 128.3(16) . .
O3' S1' O1' 96.7(19) . .
O2' S1' C1' 101.3(18) . .
O3' S1' C1' 102.9(16) . .
O1' S1' C1' 107.5(19) . .
C202 C201 C202 115.3(9) . 2
C202 C201 C207 122.3(5) . .
C202 C201 C207 122.3(5) 2 .
C203 C202 C201 119.8(8) . .
C204 C203 C202 119.0(11) . .
C203 C204 C203 127.0(18) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C12 1.425(6) .
C11 C15 1.432(6) .
C11 C16 1.506(7) .
C11 Ti1 2.367(4) .
C12 C13 1.426(6) .
C12 C17 1.520(7) .
C12 Ti1 2.364(4) .
C13 C14 1.424(6) .
C13 C18 1.518(6) .
C13 Ti1 2.406(4) .
C14 C15 1.430(6) .
C14 C19 1.505(6) .
C14 Ti1 2.417(4) .
C15 C20 1.506(6) .
C15 Ti1 2.411(4) .
C21 C22 1.426(6) .
C21 C25 1.435(6) .
C21 C26 1.521(6) .
C21 Ti2 2.350(4) .
C22 C23 1.426(6) .
C22 C27 1.511(7) .
C22 Ti2 2.395(4) .
C23 C24 1.432(6) .
C23 C28 1.512(6) .
C23 Ti2 2.405(4) .
C24 C25 1.426(6) .
C24 C29 1.512(7) .
C24 Ti2 2.398(4) .
C25 C30 1.516(7) .
C25 Ti2 2.357(4) .
C31 C35 1.418(7) .
C31 C32 1.427(7) .
C31 C36 1.502(7) .
C31 Ti3 2.424(4) .
C32 C33 1.407(7) .
C32 C37 1.511(7) .
C32 Ti3 2.397(4) .
C33 C34 1.418(7) .
C33 C38 1.520(7) .
C33 Ti3 2.363(4) .
C34 C35 1.428(7) .
C34 C39 1.511(7) .
C34 Ti3 2.369(4) .
C35 C40 1.539(7) .
C35 Ti3 2.396(4) .
Ag1 N2 2.190(4) .
Ag1 N13 2.371(3) .
Ag1 N23 2.497(3) .
Ag1 N12 2.503(3) .
Ag1 Ti1 3.0344(8) .
Ag1 Ti3 3.0356(9) .
Ag1 Ti2 3.1144(9) .
N1 Ti1 1.936(3) .
N1 Ti2 1.937(3) .
N1 Ti3 1.938(3) .
N12 Ti1 1.945(3) .
N12 Ti2 1.957(4) .
N13 Ti1 1.976(3) .
N13 Ti3 1.982(3) .
N23 Ti3 1.950(3) .
N23 Ti2 1.973(3) .
Ti1 Ti2 2.8457(11) .
Ti1 Ti3 2.8607(10) .
Ti2 Ti3 2.8530(10) .
C1 F1 1.29(4) .
C1 F2 1.33(3) .
C1 F3 1.38(3) .
C1 S1 1.769(19) .
O1 S1 1.46(3) .
O2 S1 1.402(14) .
O3 S1 1.439(15) .
C1' F3' 1.31(4) .
C1' F2' 1.31(4) .
C1' F1' 1.34(5) .
C1' S1' 1.77(3) .
O1' S1' 1.63(3) .
O2' S1' 1.422(18) .
O3' S1' 1.448(19) .
C201 C202 1.405(9) .
C201 C202 1.405(9) 2
C201 C207 1.497(13) .
C202 C203 1.382(14) .
C203 C204 1.257(17) .
C204 C203 1.257(17) 2
