#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:04:08 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179438 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/35/4333592.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_4333592
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(C30H51CuN5Ti3), 2(C F3 O3 S),C7 H8'
_chemical_formula_sum            'C69 H110 Cu2 F6 N10 O6 S2 Ti6'
_chemical_formula_weight         1768.27
_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             2012-04-09T19:02:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 120.404(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.874(7)
_cell_length_b                   12.173(4)
_cell_length_c                   21.981(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     8279(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0733
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            91441
_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         3.04
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       prism
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00160(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9512
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.04
_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)+(0.0672P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                7160
_reflns_number_total             9512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302113k_si_001_1.cif
_cod_data_source_block           4
_cod_original_cell_volume        8279(4)
_cod_database_code               4333592
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 0.14902(8) 0.9369(2) 0.25654(12) 0.0328(5) Uani 1 1 d . . .
C12 C 0.14416(8) 1.0344(2) 0.21692(12) 0.0336(5) Uani 1 1 d . . .
C13 C 0.18471(8) 1.05609(18) 0.22172(12) 0.0324(5) Uani 1 1 d . . .
C14 C 0.21409(7) 0.97199(19) 0.26335(12) 0.0316(5) Uani 1 1 d . . .
C15 C 0.19249(8) 0.89827(19) 0.28536(12) 0.0323(5) Uani 1 1 d . . .
C16 C 0.11465(10) 0.8865(3) 0.26753(16) 0.0534(8) Uani 1 1 d . . .
H16A H 0.1231 0.8115 0.2855 0.08 Uiso 1 1 calc R . .
H16B H 0.0872 0.8847 0.2226 0.08 Uiso 1 1 calc R . .
H16C H 0.1112 0.9304 0.3017 0.08 Uiso 1 1 calc R . .
C17 C 0.10389(10) 1.1050(3) 0.18061(16) 0.0582(8) Uani 1 1 d . . .
H17A H 0.101 1.1469 0.2161 0.087 Uiso 1 1 calc R . .
H17B H 0.0785 1.0579 0.1542 0.087 Uiso 1 1 calc R . .
H17C H 0.1062 1.1558 0.1481 0.087 Uiso 1 1 calc R . .
C18 C 0.19599(10) 1.1549(2) 0.19207(16) 0.0520(7) Uani 1 1 d . . .
H18A H 0.2092 1.2119 0.2284 0.078 Uiso 1 1 calc R . .
H18B H 0.1697 1.1839 0.1514 0.078 Uiso 1 1 calc R . .
H18C H 0.2164 1.1328 0.1772 0.078 Uiso 1 1 calc R . .
C19 C 0.26083(8) 0.9648(3) 0.28179(16) 0.0509(7) Uani 1 1 d . . .
H19A H 0.2622 0.9644 0.2384 0.076 Uiso 1 1 calc R . .
H19B H 0.2737 0.8971 0.3083 0.076 Uiso 1 1 calc R . .
H19C H 0.2768 1.0283 0.3106 0.076 Uiso 1 1 calc R . .
C20 C 0.21188(10) 0.8008(2) 0.33364(14) 0.0519(8) Uani 1 1 d . . .
H20A H 0.2337 0.7666 0.3255 0.078 Uiso 1 1 calc R . .
H20B H 0.1891 0.7474 0.324 0.078 Uiso 1 1 calc R . .
H20C H 0.2254 0.8252 0.3828 0.078 Uiso 1 1 calc R . .
C21 C 0.08900(7) 0.89916(18) -0.11473(11) 0.0292(5) Uani 1 1 d . . .
C22 C 0.06920(7) 0.97634(19) -0.09081(12) 0.0303(5) Uani 1 1 d . . .
C23 C 0.10054(8) 1.05730(18) -0.04904(12) 0.0305(5) Uani 1 1 d . . .
C24 C 0.14012(7) 1.03055(18) -0.04677(12) 0.0295(5) Uani 1 1 d . . .
C25 C 0.13265(7) 0.93265(19) -0.08746(12) 0.0286(5) Uani 1 1 d . . .
C26 C 0.06678(9) 0.8044(2) -0.16409(13) 0.0424(6) Uani 1 1 d . . .
H26A H 0.0525 0.8306 -0.2129 0.064 Uiso 1 1 calc R . .
H26B H 0.0452 0.7727 -0.1544 0.064 Uiso 1 1 calc R . .
H26C H 0.0882 0.7483 -0.1571 0.064 Uiso 1 1 calc R . .
C27 C 0.02251(8) 0.9755(2) -0.10766(15) 0.0447(7) Uani 1 1 d . . .
H27A H 0.0067 1.0359 -0.14 0.067 Uiso 1 1 calc R . .
H27B H 0.0218 0.9846 -0.064 0.067 Uiso 1 1 calc R . .
H27C H 0.009 0.9054 -0.1298 0.067 Uiso 1 1 calc R . .
C28 C 0.09315(10) 1.1552(2) -0.01399(15) 0.0480(7) Uani 1 1 d . . .
H28A H 0.0796 1.2146 -0.0484 0.072 Uiso 1 1 calc R . .
H28B H 0.1209 1.1805 0.0252 0.072 Uiso 1 1 calc R . .
H28C H 0.0741 1.1339 0.0039 0.072 Uiso 1 1 calc R . .
C29 C 0.18144(9) 1.0963(2) -0.01249(15) 0.0455(7) Uani 1 1 d . . .
H29A H 0.2062 1.0463 0.0095 0.068 Uiso 1 1 calc R . .
H29B H 0.1819 1.1446 0.0236 0.068 Uiso 1 1 calc R . .
H29C H 0.183 1.1407 -0.0483 0.068 Uiso 1 1 calc R . .
C30 C 0.16625(9) 0.8765(2) -0.09885(14) 0.0422(6) Uani 1 1 d . . .
H30A H 0.1555 0.8042 -0.1203 0.063 Uiso 1 1 calc R . .
H30B H 0.193 0.8675 -0.0534 0.063 Uiso 1 1 calc R . .
H30C H 0.172 0.9213 -0.1303 0.063 Uiso 1 1 calc R . .
C31 C 0.03528(7) 0.63087(19) 0.01021(12) 0.0323(5) Uani 1 1 d . . .
C32 C 0.04530(7) 0.64832(18) 0.08096(13) 0.0295(5) Uani 1 1 d . . .
C33 C 0.07962(7) 0.57688(18) 0.12529(12) 0.0283(5) Uani 1 1 d . . .
C34 C 0.09131(7) 0.51544(17) 0.08205(13) 0.0294(5) Uani 1 1 d . . .
C35 C 0.06410(8) 0.54875(19) 0.01095(12) 0.0322(5) Uani 1 1 d . . .
C36 C -0.00098(9) 0.6843(3) -0.05486(16) 0.0632(9) Uani 1 1 d . . .
H36A H 0.0073 0.6912 -0.0909 0.095 Uiso 1 1 calc R . .
H36B H -0.0067 0.7574 -0.0428 0.095 Uiso 1 1 calc R . .
H36C H -0.0271 0.6391 -0.0732 0.095 Uiso 1 1 calc R . .
C37 C 0.02263(10) 0.7279(2) 0.10454(19) 0.0548(8) Uani 1 1 d . . .
H37A H 0.031 0.7122 0.1536 0.082 Uiso 1 1 calc R . .
H37B H -0.0087 0.7197 0.0743 0.082 Uiso 1 1 calc R . .
H37C H 0.031 0.8032 0.1011 0.082 Uiso 1 1 calc R . .
C38 C 0.09905(10) 0.5605(2) 0.20381(13) 0.0508(7) Uani 1 1 d . . .
H38A H 0.0975 0.6295 0.2254 0.076 Uiso 1 1 calc R . .
H38B H 0.1293 0.5379 0.2247 0.076 Uiso 1 1 calc R . .
H38C H 0.0829 0.5034 0.2122 0.076 Uiso 1 1 calc R . .
C39 C 0.12480(9) 0.4257(2) 0.10708(18) 0.0561(8) Uani 1 1 d . . .
H39A H 0.1436 0.4304 0.1584 0.084 Uiso 1 1 calc R . .
H39B H 0.1422 0.4342 0.0845 0.084 Uiso 1 1 calc R . .
H39C H 0.1104 0.354 0.0946 0.084 Uiso 1 1 calc R . .
C40 C 0.06341(11) 0.5005(3) -0.05275(16) 0.0599(9) Uani 1 1 d . . .
H40A H 0.036 0.4617 -0.0818 0.09 Uiso 1 1 calc R . .
H40B H 0.0875 0.4489 -0.0374 0.09 Uiso 1 1 calc R . .
H40C H 0.0662 0.5596 -0.0804 0.09 Uiso 1 1 calc R . .
Cu1 Cu 0.187054(8) 0.74426(2) 0.099951(15) 0.02873(10) Uani 1 1 d . . .
N1 N 0.10100(5) 0.86600(14) 0.07346(9) 0.0222(4) Uani 1 1 d . . .
N2 N 0.23902(8) 0.6937(2) 0.09755(14) 0.0404(5) Uani 1 1 d . . .
N12 N 0.17887(6) 0.92014(15) 0.09667(9) 0.0244(4) Uani 1 1 d . . .
N13 N 0.16030(6) 0.72524(15) 0.16448(9) 0.0218(4) Uani 1 1 d . . .
N23 N 0.12471(6) 0.72656(16) 0.00571(10) 0.0224(4) Uani 1 1 d . . .
Ti1 Ti 0.156165(12) 0.88726(3) 0.158706(19) 0.02164(11) Uani 1 1 d . . .
Ti2 Ti 0.123632(12) 0.88786(3) 0.010888(19) 0.02116(11) Uani 1 1 d . . .
Ti3 Ti 0.105729(11) 0.70677(3) 0.074002(19) 0.01976(10) Uani 1 1 d . . .
H2A H 0.2303(10) 0.654(3) 0.0533(17) 0.060(9) Uiso 1 1 d . . .
H2B H 0.2584(13) 0.660(3) 0.131(2) 0.085(14) Uiso 1 1 d . . .
H2C H 0.2544(12) 0.748(3) 0.0986(18) 0.068(12) Uiso 1 1 d . . .
H12 H 0.2007(8) 0.960(2) 0.1053(12) 0.027(6) Uiso 1 1 d . . .
H13 H 0.1736(8) 0.681(2) 0.2020(14) 0.036(7) Uiso 1 1 d . . .
H23 H 0.1207(9) 0.693(2) -0.0227(15) 0.045(9) Uiso 1 1 d . . .
C1 C 0.1843(7) 0.4229(14) -0.0496(11) 0.051(5) Uani 0.49(2) 1 d P A 1
F1 F 0.2201(3) 0.3591(9) -0.0299(7) 0.065(3) Uani 0.49(2) 1 d P A 1
F2 F 0.1540(4) 0.3588(7) -0.0902(10) 0.093(4) Uani 0.49(2) 1 d P A 1
F3 F 0.1809(4) 0.4431(11) 0.0012(5) 0.099(3) Uani 0.49(2) 1 d P A 1
O2 O 0.1439(4) 0.5922(11) -0.1194(9) 0.088(4) Uani 0.49(2) 1 d P A 1
O1 O 0.2277(9) 0.607(2) -0.0424(13) 0.069(6) Uani 0.49(2) 1 d P A 1
O3 O 0.1948(6) 0.5045(13) -0.1500(6) 0.115(5) Uani 0.49(2) 1 d P A 1
S1 S 0.1862(2) 0.5439(7) -0.0968(5) 0.0448(11) Uani 0.49(2) 1 d P A 1
C1' C 0.1833(7) 0.4379(16) -0.0627(11) 0.070(7) Uani 0.51(2) 1 d P A 2
F1' F 0.2187(4) 0.3764(12) -0.0215(8) 0.090(4) Uani 0.51(2) 1 d P A 2
F2' F 0.1485(5) 0.3666(10) -0.1084(10) 0.101(4) Uani 0.51(2) 1 d P A 2
F3' F 0.1721(6) 0.4803(15) -0.0133(11) 0.162(6) Uani 0.51(2) 1 d P A 2
O1' O 0.2183(8) 0.613(2) -0.0527(12) 0.053(3) Uani 0.51(2) 1 d P A 2
O2' O 0.1489(6) 0.5923(14) -0.1465(11) 0.150(8) Uani 0.51(2) 1 d P A 2
O3' O 0.2053(6) 0.4877(7) -0.1501(6) 0.085(4) Uani 0.51(2) 1 d P A 2
S1' S 0.1916(4) 0.5461(7) -0.1097(6) 0.070(2) Uani 0.51(2) 1 d P A 2
C101 C 0 0.4131(4) 0.75 0.0495(10) Uani 1 2 d SU . .
C102 C 0.03722(10) 0.3526(4) 0.79287(15) 0.0682(10) Uani 1 1 d U . .
H102 H 0.0636 0.3899 0.8226 0.082 Uiso 1 1 calc R . .
C103 C 0.0363(2) 0.2402(5) 0.7926(3) 0.123(3) Uani 1 1 d U . .
H103 H 0.0617 0.1999 0.8231 0.148 Uiso 1 1 calc R . .
C104 C 0 0.1876(6) 0.75 0.165(5) Uani 1 2 d SU . .
H104 H 0 0.1096 0.75 0.198 Uiso 1 2 calc SR . .
C107 C 0 0.5372(5) 0.75 0.147(4) Uani 1 2 d S . .
H10A H 0.0291 0.564 0.7836 0.221 Uiso 0.5 1 calc PR . .
H10B H -0.0204 0.564 0.7638 0.221 Uiso 0.5 1 calc PR . .
H10C H -0.0087 0.564 0.7026 0.221 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'
Cu Cu 0.3201 1.2651 '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_
_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 108.2(2) . .
C12 C11 C16 125.5(2) . .
C15 C11 C16 126.3(2) . .
C12 C11 Ti1 72.22(12) . .
C15 C11 Ti1 73.99(13) . .
C16 C11 Ti1 121.08(16) . .
C13 C12 C11 107.6(2) . .
C13 C12 C17 126.7(2) . .
C11 C12 C17 125.6(2) . .
C13 C12 Ti1 73.88(12) . .
C11 C12 Ti1 72.63(13) . .
C17 C12 Ti1 122.08(17) . .
C14 C13 C12 108.1(2) . .
C14 C13 C18 125.1(2) . .
C12 C13 C18 126.7(2) . .
C14 C13 Ti1 73.47(13) . .
C12 C13 Ti1 71.21(13) . .
C18 C13 Ti1 124.04(17) . .
C15 C14 C13 108.6(2) . .
C15 C14 C19 126.4(2) . .
C13 C14 C19 125.0(2) . .
C15 C14 Ti1 72.54(13) . .
C13 C14 Ti1 72.20(13) . .
C19 C14 Ti1 122.16(16) . .
C14 C15 C11 107.5(2) . .
C14 C15 C20 126.9(2) . .
C11 C15 C20 125.5(2) . .
C14 C15 Ti1 73.19(13) . .
C11 C15 Ti1 71.10(13) . .
C20 C15 Ti1 123.88(16) . .
C25 C21 C22 107.6(2) . .
C25 C21 C26 126.2(2) . .
C22 C21 C26 126.0(2) . .
C25 C21 Ti2 73.27(13) . .
C22 C21 Ti2 71.17(12) . .
C26 C21 Ti2 124.36(15) . .
C23 C22 C21 108.34(19) . .
C23 C22 C27 125.0(2) . .
C21 C22 C27 126.7(2) . .
C23 C22 Ti2 72.56(13) . .
C21 C22 Ti2 73.79(12) . .
C27 C22 Ti2 120.62(16) . .
C22 C23 C24 108.0(2) . .
C22 C23 C28 126.0(2) . .
C24 C23 C28 125.9(2) . .
C22 C23 Ti2 72.25(12) . .
C24 C23 Ti2 73.76(12) . .
C28 C23 Ti2 120.43(16) . .
C25 C24 C23 107.4(2) . .
C25 C24 C29 125.5(2) . .
C23 C24 C29 127.1(2) . .
C25 C24 Ti2 73.04(12) . .
C23 C24 Ti2 71.17(12) . .
C29 C24 Ti2 124.34(16) . .
C21 C25 C24 108.66(19) . .
C21 C25 C30 126.8(2) . .
C24 C25 C30 124.5(2) . .
C21 C25 Ti2 72.19(12) . .
C24 C25 Ti2 72.25(12) . .
C30 C25 Ti2 121.82(15) . .
C32 C31 C35 108.1(2) . .
C32 C31 C36 126.2(2) . .
C35 C31 C36 125.6(3) . .
C32 C31 Ti3 72.03(12) . .
C35 C31 Ti3 73.62(12) . .
C36 C31 Ti3 122.82(16) . .
C33 C32 C31 108.1(2) . .
C33 C32 C37 126.0(2) . .
C31 C32 C37 125.9(2) . .
C33 C32 Ti3 73.89(12) . .
C31 C32 Ti3 72.93(12) . .
C37 C32 Ti3 119.96(16) . .
C32 C33 C34 108.01(19) . .
C32 C33 C38 127.2(2) . .
C34 C33 C38 124.7(2) . .
C32 C33 Ti3 71.41(12) . .
C34 C33 Ti3 73.48(12) . .
C38 C33 Ti3 124.13(16) . .
C35 C34 C33 108.2(2) . .
C35 C34 C39 125.9(2) . .
C33 C34 C39 125.8(2) . .
C35 C34 Ti3 72.35(12) . .
C33 C34 Ti3 71.90(12) . .
C39 C34 Ti3 124.48(16) . .
C34 C35 C31 107.6(2) . .
C34 C35 C40 126.2(2) . .
C31 C35 C40 126.1(2) . .
C34 C35 Ti3 73.32(12) . .
C31 C35 Ti3 71.44(12) . .
C40 C35 Ti3 124.20(16) . .
N2 Cu1 N13 137.95(10) . .
N2 Cu1 N23 118.29(10) . .
N13 Cu1 N23 91.81(7) . .
N2 Cu1 N12 114.81(10) . .
N13 Cu1 N12 91.79(7) . .
N23 Cu1 N12 90.55(7) . .
N2 Cu1 Ti3 149.87(9) . .
N13 Cu1 Ti3 46.33(5) . .
N23 Cu1 Ti3 45.50(5) . .
N12 Cu1 Ti3 92.65(5) . .
N2 Cu1 Ti1 145.53(8) . .
N13 Cu1 Ti1 46.36(5) . .
N23 Cu1 Ti1 92.66(5) . .
N12 Cu1 Ti1 45.44(5) . .
Ti3 Cu1 Ti1 63.489(17) . .
N2 Cu1 Ti2 128.82(8) . .
N13 Cu1 Ti2 93.15(5) . .
N23 Cu1 Ti2 45.35(5) . .
N12 Cu1 Ti2 45.21(5) . .
Ti3 Cu1 Ti2 62.797(19) . .
Ti1 Cu1 Ti2 62.689(19) . .
Ti1 N1 Ti2 94.49(7) . .
Ti1 N1 Ti3 94.82(8) . .
Ti2 N1 Ti3 94.27(7) . .
Ti1 N12 Ti2 93.13(8) . .
Ti1 N12 Cu1 82.58(7) . .
Ti2 N12 Cu1 83.55(7) . .
Ti3 N13 Ti1 92.58(8) . .
Ti3 N13 Cu1 83.73(7) . .
Ti1 N13 Cu1 83.76(7) . .
Ti3 N23 Ti2 93.09(8) . .
Ti3 N23 Cu1 82.50(7) . .
Ti2 N23 Cu1 83.45(7) . .
N1 Ti1 N12 86.26(7) . .
N1 Ti1 N13 86.30(7) . .
N12 Ti1 N13 101.84(8) . .
N1 Ti1 C12 104.38(8) . .
N12 Ti1 C12 118.54(8) . .
N13 Ti1 C12 138.54(8) . .
N1 Ti1 C11 112.69(8) . .
N12 Ti1 C11 149.00(8) . .
N13 Ti1 C11 103.61(8) . .
C12 Ti1 C11 35.15(8) . .
N1 Ti1 C13 127.05(8) . .
N12 Ti1 C13 91.18(8) . .
N13 Ti1 C13 145.21(8) . .
C12 Ti1 C13 34.91(8) . .
C11 Ti1 C13 57.86(8) . .
N1 Ti1 C15 144.82(8) . .
N12 Ti1 C15 128.59(8) . .
N13 Ti1 C15 90.13(8) . .
C12 Ti1 C15 58.14(8) . .
C11 Ti1 C15 34.91(9) . .
C13 Ti1 C15 57.42(8) . .
N1 Ti1 C14 160.90(8) . .
N12 Ti1 C14 96.64(8) . .
N13 Ti1 C14 111.37(8) . .
C12 Ti1 C14 57.70(8) . .
C11 Ti1 C14 57.51(8) . .
C13 Ti1 C14 34.34(8) . .
C15 Ti1 C14 34.27(8) . .
N1 Ti1 Cu1 85.25(5) . .
N12 Ti1 Cu1 51.98(6) . .
N13 Ti1 Cu1 49.88(5) . .
C12 Ti1 Cu1 166.67(6) . .
C11 Ti1 Cu1 148.52(7) . .
C13 Ti1 Cu1 131.76(6) . .
C15 Ti1 Cu1 118.25(6) . .
C14 Ti1 Cu1 111.42(6) . .
N1 Ti1 Ti2 42.79(5) . .
N12 Ti1 Ti2 43.60(6) . .
N13 Ti1 Ti2 92.86(5) . .
C12 Ti1 Ti2 122.33(6) . .
C11 Ti1 Ti2 150.04(6) . .
C13 Ti1 Ti2 117.78(6) . .
C15 Ti1 Ti2 172.12(6) . .
C14 Ti1 Ti2 138.16(6) . .
Cu1 Ti1 Ti2 59.228(15) . .
N1 Ti1 Ti3 42.74(5) . .
N12 Ti1 Ti3 93.04(6) . .
N13 Ti1 Ti3 43.67(5) . .
C12 Ti1 Ti3 134.97(6) . .
C11 Ti1 Ti3 117.65(6) . .
C13 Ti1 Ti3 168.48(6) . .
C15 Ti1 Ti3 126.18(6) . .
C14 Ti1 Ti3 154.83(6) . .
Cu1 Ti1 Ti3 58.211(19) . .
Ti2 Ti1 Ti3 59.914(16) . .
N1 Ti2 N12 85.85(7) . .
N1 Ti2 N23 86.08(7) . .
N12 Ti2 N23 102.44(8) . .
N1 Ti2 C22 107.01(8) . .
N12 Ti2 C22 140.23(8) . .
N23 Ti2 C22 115.61(8) . .
N1 Ti2 C23 111.19(8) . .
N12 Ti2 C23 105.05(8) . .
N23 Ti2 C23 148.33(8) . .
C22 Ti2 C23 35.19(8) . .
N1 Ti2 C21 131.95(8) . .
N12 Ti2 C21 141.23(8) . .
N23 Ti2 C21 90.26(8) . .
C22 Ti2 C21 35.03(8) . .
C23 Ti2 C21 58.31(8) . .
N1 Ti2 C24 141.28(8) . .
N12 Ti2 C24 87.91(8) . .
N23 Ti2 C24 132.51(8) . .
C22 Ti2 C24 58.28(8) . .
C23 Ti2 C24 35.07(8) . .
C21 Ti2 C24 57.99(8) . .
N1 Ti2 C25 164.76(8) . .
N12 Ti2 C25 106.76(8) . .
N23 Ti2 C25 99.13(8) . .
C22 Ti2 C25 57.82(8) . .
C23 Ti2 C25 57.93(8) . .
C21 Ti2 C25 34.54(8) . .
C24 Ti2 C25 34.71(8) . .
N1 Ti2 Cu1 84.28(5) . .
N12 Ti2 Cu1 51.24(6) . .
N23 Ti2 Cu1 51.20(6) . .
C22 Ti2 Cu1 162.97(6) . .
C23 Ti2 Cu1 152.05(6) . .
C21 Ti2 Cu1 128.18(6) . .
C24 Ti2 Cu1 120.08(6) . .
C25 Ti2 Cu1 110.18(6) . .
N1 Ti2 Ti1 42.71(5) . .
N12 Ti2 Ti1 43.27(5) . .
N23 Ti2 Ti1 93.14(6) . .
C22 Ti2 Ti1 138.53(6) . .
C23 Ti2 Ti1 117.72(6) . .
C21 Ti2 Ti1 173.28(6) . .
C24 Ti2 Ti1 122.58(6) . .
C25 Ti2 Ti1 149.75(6) . .
Cu1 Ti2 Ti1 58.084(15) . .
N1 Ti2 Ti3 42.97(5) . .
N12 Ti2 Ti3 93.09(6) . .
N23 Ti2 Ti3 43.23(6) . .
C22 Ti2 Ti3 122.24(6) . .
C23 Ti2 Ti3 147.88(6) . .
C21 Ti2 Ti3 119.61(6) . .
C24 Ti2 Ti3 175.74(6) . .
C25 Ti2 Ti3 141.27(6) . .
Cu1 Ti2 Ti3 57.986(19) . .
Ti1 Ti2 Ti3 60.279(15) . .
N1 Ti3 N23 86.31(7) . .
N1 Ti3 N13 86.08(7) . .
N23 Ti3 N13 101.92(8) . .
N1 Ti3 C32 102.75(7) . .
N23 Ti3 C32 140.97(8) . .
N13 Ti3 C32 116.39(8) . .
N1 Ti3 C31 108.73(8) . .
N23 Ti3 C31 106.00(8) . .
N13 Ti3 C31 148.99(8) . .
C32 Ti3 C31 35.03(8) . .
N1 Ti3 C33 127.44(8) . .
N23 Ti3 C33 144.75(8) . .
N13 Ti3 C33 91.48(8) . .
C32 Ti3 C33 34.70(8) . .
C31 Ti3 C33 57.75(8) . .
N1 Ti3 C35 140.22(8) . .
N23 Ti3 C35 90.69(8) . .
N13 Ti3 C35 133.10(8) . .
C32 Ti3 C35 58.12(8) . .
C31 Ti3 C35 34.94(8) . .
C33 Ti3 C35 57.61(8) . .
N1 Ti3 C34 160.30(7) . .
N23 Ti3 C34 110.30(8) . .
N13 Ti3 C34 100.15(8) . .
C32 Ti3 C34 57.70(8) . .
C31 Ti3 C34 57.52(8) . .
C33 Ti3 C34 34.62(8) . .
C35 Ti3 C34 34.33(8) . .
N1 Ti3 Cu1 85.12(5) . .
N23 Ti3 Cu1 52.00(6) . .
N13 Ti3 Cu1 49.94(5) . .
C32 Ti3 Cu1 164.33(6) . .
C31 Ti3 Cu1 154.28(6) . .
C33 Ti3 Cu1 130.41(6) . .
C35 Ti3 Cu1 123.02(6) . .
C34 Ti3 Cu1 113.25(5) . .
N1 Ti3 Ti2 42.75(5) . .
N23 Ti3 Ti2 43.68(6) . .
N13 Ti3 Ti2 92.83(5) . .
C32 Ti3 Ti2 134.97(6) . .
C31 Ti3 Ti2 116.72(6) . .
C33 Ti3 Ti2 168.81(6) . .
C35 Ti3 Ti2 124.58(6) . .
C34 Ti3 Ti2 153.33(6) . .
Cu1 Ti3 Ti2 59.218(13) . .
N1 Ti3 Ti1 42.44(5) . .
N23 Ti3 Ti1 93.09(6) . .
N13 Ti3 Ti1 43.75(5) . .
C32 Ti3 Ti1 119.31(6) . .
C31 Ti3 Ti1 145.02(6) . .
C33 Ti3 Ti1 118.13(6) . .
C35 Ti3 Ti1 175.62(6) . .
C34 Ti3 Ti1 141.60(6) . .
Cu1 Ti3 Ti1 58.300(14) . .
Ti2 Ti3 Ti1 59.81(2) . .
F3 C1 F2 109(2) . .
F3 C1 F1 109.9(17) . .
F2 C1 F1 102.0(15) . .
F3 C1 S1 114.3(13) . .
F2 C1 S1 111.3(14) . .
F1 C1 S1 109.9(15) . .
O3 S1 O2 118.2(10) . .
O3 S1 O1 106.0(12) . .
O2 S1 O1 119.1(13) . .
O3 S1 C1 106.2(11) . .
O2 S1 C1 100.8(9) . .
O1 S1 C1 104.9(13) . .
F1' C1' F3' 102.8(16) . .
F1' C1' F2' 108.9(14) . .
F3' C1' F2' 105.7(18) . .
F1' C1' S1' 114.7(16) . .
F3' C1' S1' 111.5(12) . .
F2' C1' S1' 112.5(14) . .
O1' S1' O3' 124.3(15) . .
O1' S1' O2' 109.4(14) . .
O3' S1' O2' 117.2(10) . .
O1' S1' C1' 98.5(12) . .
O3' S1' C1' 101.9(9) . .
O2' S1' C1' 99.8(11) . .
C102 C101 C102 116.2(5) 2_556 .
C102 C101 C107 121.9(2) 2_556 .
C102 C101 C107 121.9(2) . .
C103 C102 C101 120.8(4) . .
C104 C103 C102 120.0(5) . .
C103 C104 C103 122.1(8) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C12 1.429(4) .
C11 C15 1.433(4) .
C11 C16 1.503(3) .
C11 Ti1 2.369(2) .
C12 C13 1.429(3) .
C12 C17 1.515(4) .
C12 Ti1 2.364(2) .
C13 C14 1.421(3) .
C13 C18 1.518(3) .
C13 Ti1 2.399(2) .
C14 C15 1.421(3) .
C14 C19 1.515(3) .
C14 Ti1 2.416(2) .
C15 C20 1.507(4) .
C15 Ti1 2.407(2) .
C21 C25 1.424(3) .
C21 C22 1.429(3) .
C21 C26 1.506(3) .
C21 Ti2 2.391(2) .
C22 C23 1.426(3) .
C22 C27 1.522(3) .
C22 Ti2 2.356(2) .
C23 C24 1.433(3) .
C23 C28 1.514(3) .
C23 Ti2 2.360(2) .
C24 C25 1.431(3) .
C24 C29 1.508(3) .
C24 Ti2 2.394(2) .
C25 C30 1.513(3) .
C25 Ti2 2.405(2) .
C31 C32 1.424(3) .
C31 C35 1.432(3) .
C31 C36 1.510(3) .
C31 Ti3 2.371(2) .
C32 C33 1.417(3) .
C32 C37 1.515(3) .
C32 Ti3 2.359(2) .
C33 C34 1.429(3) .
C33 C38 1.512(3) .
C33 Ti3 2.391(2) .
C34 C35 1.420(3) .
C34 C39 1.507(3) .
C34 Ti3 2.412(2) .
C35 C40 1.507(3) .
C35 Ti3 2.399(2) .
Cu1 N2 1.989(2) .
Cu1 N13 2.0890(17) .
Cu1 N23 2.156(2) .
Cu1 N12 2.157(2) .
Cu1 Ti3 2.7130(7) .
Cu1 Ti1 2.7157(6) .
Cu1 Ti2 2.7489(7) .
N1 Ti1 1.9343(18) .
N1 Ti2 1.9371(16) .
N1 Ti3 1.9453(19) .
N12 Ti1 1.9513(18) .
N12 Ti2 1.9633(19) .
N13 Ti3 1.9742(19) .
N13 Ti1 1.977(2) .
N23 Ti3 1.9518(19) .
N23 Ti2 1.968(2) .
Ti1 Ti2 2.8427(7) .
Ti1 Ti3 2.8562(8) .
Ti2 Ti3 2.8457(8) .
C1 F3 1.21(2) .
C1 F2 1.27(2) .
C1 F1 1.368(18) .
C1 S1 1.82(2) .
O2 S1 1.459(16) .
O1 S1 1.56(3) .
O3 S1 1.434(16) .
C1' F1' 1.35(2) .
C1' F3' 1.43(2) .
C1' F2' 1.43(2) .
C1' S1' 1.79(2) .
O1' S1' 1.39(3) .
O2' S1' 1.436(17) .
O3' S1' 1.406(15) .
C101 C102 1.392(4) 2_556
C101 C102 1.392(4) .
C101 C107 1.511(7) .
C102 C103 1.369(6) .
C103 C104 1.321(7) .
C104 C103 1.321(7) 2_556
