#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:51:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179427 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/24/4332412.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332412
loop_
_publ_author_name
'Martín, Avelino'
'Martínez-Espada, Noelia'
'Mena, Miguel'
'Pérez-Redondo, Adrián'
'Yélamos, Carlos'
_publ_section_title
;
 Cube-Type Nitrido Complexes Containing Titanium and Zinc/Copper
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6901
_journal_page_last               6911
_journal_paper_doi               10.1021/ic0603407
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C60 H94 Cu2 N8 Ti6, C6 H6'
_chemical_formula_sum            'C66 H100 Cu2 N8 Ti6'
_chemical_formula_weight         1420.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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             2006-01-26T12:15:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 123.560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3971(19)
_cell_length_b                   14.963(3)
_cell_length_c                   22.185(2)
_cell_measurement_reflns_used    91
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_measurement_wavelength     0.71073
_cell_volume                     3429.3(10)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            134861
_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        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  0.7183
_exptl_absorpt_correction_T_min  0.6153
_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    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.58
_refine_diff_density_min         -3.461
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1866P)²+9.6862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2816
_refine_ls_wR_factor_ref         0.307
_reflns_number_gt                5418
_reflns_number_total             7908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0603407sup1.cif
_cod_data_source_block           15
_cod_original_cell_volume        3429.3(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4332412
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.49967(19) 0.47957(8) 0.55717(8) 0.0959(6) Uani 1 1 d . . .
N1 N 0.4171(4) 0.2574(3) 0.4962(2) 0.0239(9) Uani 1 1 d . . .
N12 N 0.3147(5) 0.4062(3) 0.5113(3) 0.0297(10) Uani 1 1 d . . .
H12 H 0.2422 0.4278 0.5091 0.036 Uiso 1 1 calc R . .
N13 N 0.6009(4) 0.3596(3) 0.6023(2) 0.0271(10) Uani 1 1 d . . .
H13 H 0.6775 0.3551 0.6478 0.033 Uiso 1 1 calc R . .
N23 N 0.5311(5) 0.6048(3) 0.5584(3) 0.0312(11) Uani 1 1 d . . .
Ti1 Ti 0.43227(10) 0.31322(7) 0.57824(5) 0.0257(3) Uani 1 1 d . A .
Ti2 Ti 0.31415(9) 0.35277(6) 0.42822(5) 0.0243(3) Uani 1 1 d . . .
Ti3 Ti 0.57529(9) 0.30913(7) 0.51244(5) 0.0249(3) Uani 1 1 d . . .
C11 C 0.5106(7) 0.2315(7) 0.6866(4) 0.060(2) Uani 1 1 d . . .
C12 C 0.3827(8) 0.2055(5) 0.6371(4) 0.0440(16) Uani 1 1 d . A .
C13 C 0.3053(8) 0.2765(8) 0.6252(5) 0.067(3) Uani 1 1 d . . .
C14 C 0.3850(19) 0.3496(6) 0.6677(7) 0.100(5) Uani 1 1 d . A .
C15 C 0.5114(14) 0.3207(9) 0.7048(5) 0.092(5) Uani 1 1 d . A .
C21 C 0.1324(6) 0.4038(4) 0.3106(3) 0.0358(14) Uani 1 1 d . . .
C22 C 0.0766(6) 0.3633(5) 0.3451(3) 0.0426(16) Uani 1 1 d . . .
C23 C 0.1097(7) 0.2720(6) 0.3541(4) 0.057(2) Uani 1 1 d . . .
C24 C 0.1828(8) 0.2557(5) 0.3253(4) 0.060(2) Uani 1 1 d . . .
C25 C 0.1968(6) 0.3351(6) 0.2981(3) 0.0479(18) Uani 1 1 d . . .
C26 C 0.1151(10) 0.4977(6) 0.2829(5) 0.085(4) Uani 1 1 d . . .
H26A H 0.0683 0.5327 0.2987 0.128 Uiso 1 1 calc R . .
H26B H 0.0657 0.4969 0.2299 0.128 Uiso 1 1 calc R . .
H26C H 0.2002 0.5247 0.302 0.128 Uiso 1 1 calc R . .
C27 C -0.0103(8) 0.4075(11) 0.3630(6) 0.105(5) Uani 1 1 d . . .
H27A H -0.0173 0.4713 0.3513 0.157 Uiso 1 1 calc R . .
H27B H 0.0257 0.4003 0.4147 0.157 Uiso 1 1 calc R . .
H27C H -0.0963 0.3801 0.3347 0.157 Uiso 1 1 calc R . .
C28 C 0.0659(13) 0.1995(10) 0.3850(6) 0.139(7) Uani 1 1 d . . .
H28A H 0.0156 0.227 0.4021 0.208 Uiso 1 1 calc R . .
H28B H 0.1421 0.1697 0.4256 0.208 Uiso 1 1 calc R . .
H28C H 0.0122 0.1556 0.3473 0.208 Uiso 1 1 calc R . .
C29 C 0.2230(13) 0.1608(8) 0.3208(9) 0.186(11) Uani 1 1 d . . .
H29A H 0.1992 0.1197 0.346 0.279 Uiso 1 1 calc R . .
H29B H 0.3168 0.1587 0.3435 0.279 Uiso 1 1 calc R . .
H29C H 0.1787 0.143 0.2699 0.279 Uiso 1 1 calc R . .
C30 C 0.2681(9) 0.3483(11) 0.2607(5) 0.107(5) Uani 1 1 d . . .
H30A H 0.2622 0.4111 0.2467 0.16 Uiso 1 1 calc R . .
H30B H 0.2288 0.3105 0.2175 0.16 Uiso 1 1 calc R . .
H30C H 0.3593 0.3318 0.2939 0.16 Uiso 1 1 calc R . .
C31 C 0.7824(7) 0.3022(5) 0.5257(5) 0.0486(18) Uani 1 1 d . . .
C32 C 0.6891(10) 0.2658(10) 0.4581(5) 0.084(4) Uani 1 1 d . . .
C33 C 0.6430(9) 0.1891(9) 0.4671(7) 0.085(4) Uani 1 1 d . . .
C34 C 0.7048(10) 0.1719(5) 0.5417(8) 0.075(3) Uani 1 1 d . . .
C35 C 0.7951(6) 0.2452(5) 0.5792(4) 0.0463(18) Uani 1 1 d . . .
C36 C 0.8604(13) 0.3841(7) 0.5394(11) 0.147(8) Uani 1 1 d . . .
H36A H 0.9184 0.3938 0.5916 0.221 Uiso 1 1 calc R . .
H36B H 0.8026 0.4356 0.5171 0.221 Uiso 1 1 calc R . .
H36C H 0.9118 0.3769 0.5184 0.221 Uiso 1 1 calc R . .
C37 C 0.6500(18) 0.3106(16) 0.3862(8) 0.203(12) Uani 1 1 d . . .
H37A H 0.5835 0.2745 0.3457 0.304 Uiso 1 1 calc R . .
H37B H 0.726 0.3153 0.3834 0.304 Uiso 1 1 calc R . .
H37C H 0.6157 0.3705 0.3837 0.304 Uiso 1 1 calc R . .
C38 C 0.5459(13) 0.1267(15) 0.4078(14) 0.274(19) Uani 1 1 d . . .
H38A H 0.529 0.0761 0.4295 0.411 Uiso 1 1 calc R . .
H38B H 0.581 0.1048 0.3804 0.411 Uiso 1 1 calc R . .
H38C H 0.465 0.1591 0.3753 0.411 Uiso 1 1 calc R . .
C39 C 0.6868(19) 0.0918(8) 0.5748(14) 0.207(13) Uani 1 1 d . . .
H39A H 0.7421 0.0967 0.6277 0.31 Uiso 1 1 calc R . .
H39B H 0.7103 0.038 0.5594 0.31 Uiso 1 1 calc R . .
H39C H 0.596 0.0878 0.5594 0.31 Uiso 1 1 calc R . .
C40 C 0.8886(11) 0.2535(12) 0.6597(5) 0.137(7) Uani 1 1 d . . .
H40A H 0.875 0.204 0.6838 0.205 Uiso 1 1 calc R . .
H40B H 0.8742 0.3104 0.6761 0.205 Uiso 1 1 calc R . .
H40C H 0.9774 0.2514 0.6718 0.205 Uiso 1 1 calc R . .
C101 C 0.0885(8) 0.5671(6) 0.0252(7) 0.082(4) Uani 1 1 d . . .
H101 H 0.1512 0.6135 0.0439 0.098 Uiso 1 1 calc R . .
C102 C 0.0565(10) 0.5227(7) 0.0713(5) 0.070(3) Uani 1 1 d . . .
H102 H 0.0968 0.5405 0.1203 0.084 Uiso 1 1 calc R . .
C103 C 0.0284(9) 0.5420(7) -0.0448(6) 0.070(3) Uani 1 1 d . . .
H103 H 0.0482 0.572 -0.0752 0.084 Uiso 1 1 calc R . .
C16 C 0.603(2) 0.1425(15) 0.6995(13) 0.071(6) Uani 0.548(19) 1 d P A 1
H16A H 0.6947 0.1579 0.734 0.106 Uiso 0.548(19) 1 calc PR A 1
H16B H 0.5903 0.1248 0.6534 0.106 Uiso 0.548(19) 1 calc PR A 1
H16C H 0.5797 0.0928 0.7187 0.106 Uiso 0.548(19) 1 calc PR A 1
C17 C 0.310(2) 0.1227(13) 0.5961(9) 0.057(5) Uani 0.548(19) 1 d P A 1
H17A H 0.3716 0.0742 0.6073 0.085 Uiso 0.548(19) 1 calc PR A 1
H17B H 0.2602 0.135 0.5441 0.085 Uiso 0.548(19) 1 calc PR A 1
H17C H 0.2509 0.1049 0.6103 0.085 Uiso 0.548(19) 1 calc PR A 1
C18 C 0.1676(17) 0.3075(19) 0.5882(11) 0.074(6) Uani 0.548(19) 1 d P A 1
H18A H 0.1663 0.371 0.5987 0.111 Uiso 0.548(19) 1 calc PR A 1
H18B H 0.1236 0.2728 0.6059 0.111 Uiso 0.548(19) 1 calc PR A 1
H18C H 0.1231 0.2992 0.5359 0.111 Uiso 0.548(19) 1 calc PR A 1
C19 C 0.386(3) 0.4485(13) 0.6894(12) 0.092(10) Uani 0.548(19) 1 d P A 1
H19A H 0.2973 0.471 0.6638 0.137 Uiso 0.548(19) 1 calc PR A 1
H19B H 0.4364 0.4846 0.6763 0.137 Uiso 0.548(19) 1 calc PR A 1
H19C H 0.4259 0.4522 0.7417 0.137 Uiso 0.548(19) 1 calc PR A 1
C20 C 0.6663(19) 0.3476(15) 0.7641(7) 0.068(6) Uani 0.548(19) 1 d P A 1
H20A H 0.7213 0.2961 0.7717 0.103 Uiso 0.548(19) 1 calc PR A 1
H20B H 0.6787 0.3648 0.8101 0.103 Uiso 0.548(19) 1 calc PR A 1
H20C H 0.6899 0.3978 0.7452 0.103 Uiso 0.548(19) 1 calc PR A 1
C16' C 0.647(3) 0.201(3) 0.7313(17) 0.121(18) Uani 0.452(19) 1 d P A 2
H16D H 0.703 0.2519 0.758 0.181 Uiso 0.452(19) 1 calc PR A 2
H16E H 0.6715 0.1756 0.6999 0.181 Uiso 0.452(19) 1 calc PR A 2
H16F H 0.6558 0.1554 0.7655 0.181 Uiso 0.452(19) 1 calc PR A 2
C17' C 0.390(3) 0.1051(13) 0.6233(17) 0.068(7) Uani 0.452(19) 1 d P A 2
H17D H 0.4808 0.0869 0.648 0.102 Uiso 0.452(19) 1 calc PR A 2
H17E H 0.3459 0.0947 0.5712 0.102 Uiso 0.452(19) 1 calc PR A 2
H17F H 0.3476 0.07 0.6419 0.102 Uiso 0.452(19) 1 calc PR A 2
C18' C 0.1525(17) 0.2426(18) 0.5690(10) 0.053(5) Uani 0.452(19) 1 d P A 2
H18D H 0.0936 0.2925 0.5591 0.08 Uiso 0.452(19) 1 calc PR A 2
H18E H 0.1343 0.1935 0.5914 0.08 Uiso 0.452(19) 1 calc PR A 2
H18F H 0.1398 0.222 0.5236 0.08 Uiso 0.452(19) 1 calc PR A 2
C19' C 0.265(2) 0.4302(12) 0.6441(13) 0.055(6) Uani 0.452(19) 1 d P A 2
H19D H 0.1797 0.4041 0.6099 0.083 Uiso 0.452(19) 1 calc PR A 2
H19E H 0.2788 0.4814 0.6215 0.083 Uiso 0.452(19) 1 calc PR A 2
H19F H 0.27 0.45 0.6876 0.083 Uiso 0.452(19) 1 calc PR A 2
C20' C 0.574(3) 0.416(2) 0.7452(12) 0.095(12) Uani 0.452(19) 1 d P A 2
H20D H 0.6685 0.4109 0.7762 0.142 Uiso 0.452(19) 1 calc PR A 2
H20E H 0.5408 0.4324 0.7748 0.142 Uiso 0.452(19) 1 calc PR A 2
H20F H 0.5505 0.4628 0.7088 0.142 Uiso 0.452(19) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -19 -2 0.203
-3 15 2 0.156
12 0 -1 0.091
-14 -1 2 0.348
-1 0 1 0.263
4 0 -1 0.088
-2 0 -3 0.436
1 0 -1 0.188
5 0 4 0.171
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
N23 Cu1 N13 140.2(2) . .
N23 Cu1 N12 130.0(2) . .
N13 Cu1 N12 89.40(18) . .
N23 Cu1 Cu1 71.01(16) . 3_666
N13 Cu1 Cu1 109.96(16) . 3_666
N12 Cu1 Cu1 103.18(16) . 3_666
N23 Cu1 Ti1 164.78(17) . .
N13 Cu1 Ti1 45.73(13) . .
N12 Cu1 Ti1 45.16(13) . .
Cu1 Cu1 Ti1 122.79(8) 3_666 .
N23 Cu1 Ti3 136.40(17) . .
N13 Cu1 Ti3 40.03(13) . .
N12 Cu1 Ti3 82.17(13) . .
Cu1 Cu1 Ti3 73.43(6) 3_666 .
Ti1 Cu1 Ti3 58.49(4) . .
N23 Cu1 Ti2 130.41(17) . .
N13 Cu1 Ti2 82.03(13) . .
N12 Cu1 Ti2 39.65(13) . .
Cu1 Cu1 Ti2 69.50(7) 3_666 .
Ti1 Cu1 Ti2 57.81(4) . .
Ti3 Cu1 Ti2 53.24(3) . .
Ti1 N1 Ti3 95.20(19) . .
Ti1 N1 Ti2 95.4(2) . .
Ti3 N1 Ti2 90.80(19) . .
Ti1 N12 Ti2 92.0(2) . .
Ti1 N12 Cu1 81.78(18) . .
Ti2 N12 Cu1 95.5(2) . .
Ti1 N13 Ti3 92.12(19) . .
Ti1 N13 Cu1 84.66(18) . .
Ti3 N13 Cu1 97.1(2) . .
Ti2 N23 Ti3 94.8(2) 3_666 3_666
Ti2 N23 Cu1 121.0(3) 3_666 .
Ti3 N23 Cu1 127.8(3) 3_666 .
N1 Ti1 N12 87.09(19) . .
N1 Ti1 N13 86.76(19) . .
N12 Ti1 N13 100.8(2) . .
N1 Ti1 C12 108.0(2) . .
N12 Ti1 C12 126.1(2) . .
N13 Ti1 C12 130.6(2) . .
N1 Ti1 C11 120.5(3) . .
N12 Ti1 C11 147.8(3) . .
N13 Ti1 C11 97.3(2) . .
C12 Ti1 C11 34.3(3) . .
N1 Ti1 C13 125.0(3) . .
N12 Ti1 C13 95.7(3) . .
N13 Ti1 C13 145.0(3) . .
C12 Ti1 C13 33.2(3) . .
C11 Ti1 C13 55.8(3) . .
N1 Ti1 C15 152.9(5) . .
N12 Ti1 C15 120.0(5) . .
N13 Ti1 C15 88.9(3) . .
C12 Ti1 C15 56.6(3) . .
C11 Ti1 C15 33.9(4) . .
C13 Ti1 C15 56.2(4) . .
N1 Ti1 C14 159.4(4) . .
N12 Ti1 C14 92.6(3) . .
N13 Ti1 C14 113.5(5) . .
C12 Ti1 C14 56.3(3) . .
C11 Ti1 C14 55.6(3) . .
C13 Ti1 C14 34.5(4) . .
C15 Ti1 C14 33.1(5) . .
N1 Ti1 Cu1 96.48(14) . .
N12 Ti1 Cu1 53.06(15) . .
N13 Ti1 Cu1 49.60(14) . .
C12 Ti1 Cu1 155.48(18) . .
C11 Ti1 Cu1 130.3(3) . .
C13 Ti1 Cu1 128.3(3) . .
C15 Ti1 Cu1 100.9(3) . .
C14 Ti1 Cu1 99.8(3) . .
N1 Ti1 Ti3 42.83(13) . .
N12 Ti1 Ti3 92.30(15) . .
N13 Ti1 Ti3 44.10(14) . .
C12 Ti1 Ti3 133.97(19) . .
C11 Ti1 Ti3 119.01(19) . .
C13 Ti1 Ti3 165.1(3) . .
C15 Ti1 Ti3 129.0(4) . .
C14 Ti1 Ti3 157.6(4) . .
Cu1 Ti1 Ti3 66.35(4) . .
N1 Ti1 Ti2 42.80(13) . .
N12 Ti1 Ti2 44.52(14) . .
N13 Ti1 Ti2 91.54(14) . .
C12 Ti1 Ti2 131.52(19) . .
C11 Ti1 Ti2 160.8(3) . .
C13 Ti1 Ti2 121.3(2) . .
C15 Ti1 Ti2 164.2(4) . .
C14 Ti1 Ti2 135.0(4) . .
Cu1 Ti1 Ti2 67.84(4) . .
Ti3 Ti1 Ti2 58.16(3) . .
N23 Ti2 N1 87.1(2) 3_666 .
N23 Ti2 N12 103.6(2) 3_666 .
N1 Ti2 N12 85.03(19) . .
N23 Ti2 C24 116.5(3) 3_666 .
N1 Ti2 C24 95.8(2) . .
N12 Ti2 C24 139.8(3) . .
N23 Ti2 C25 96.5(2) 3_666 .
N1 Ti2 C25 123.1(2) . .
N12 Ti2 C25 146.4(2) . .
C24 Ti2 C25 33.3(3) . .
N23 Ti2 C21 108.7(2) 3_666 .
N1 Ti2 C21 151.2(2) . .
N12 Ti2 C21 112.9(2) . .
C24 Ti2 C21 55.8(2) . .
C25 Ti2 C21 33.9(2) . .
N23 Ti2 C23 149.3(3) 3_666 .
N1 Ti2 C23 98.6(2) . .
N12 Ti2 C23 106.9(3) . .
C24 Ti2 C23 33.1(3) . .
C25 Ti2 C23 55.2(3) . .
C21 Ti2 C23 55.6(2) . .
N23 Ti2 C22 141.9(2) 3_666 .
N1 Ti2 C22 128.6(2) . .
N12 Ti2 C22 93.3(2) . .
C24 Ti2 C22 55.3(3) . .
C25 Ti2 C22 55.6(2) . .
C21 Ti2 C22 33.6(2) . .
C23 Ti2 C22 33.3(3) . .
N23 Ti2 Ti3 42.73(15) 3_666 .
N1 Ti2 Ti3 44.53(13) . .
N12 Ti2 Ti3 93.73(14) . .
C24 Ti2 Ti3 114.8(2) . .
C25 Ti2 Ti3 118.97(18) . .
C21 Ti2 Ti3 146.73(16) . .
C23 Ti2 Ti3 136.5(2) . .
C22 Ti2 Ti3 169.52(18) . .
N23 Ti2 Ti1 93.71(15) 3_666 .
N1 Ti2 Ti1 41.82(13) . .
N12 Ti2 Ti1 43.43(14) . .
C24 Ti2 Ti1 128.1(2) . .
C25 Ti2 Ti1 161.3(2) . .
C21 Ti2 Ti1 152.12(17) . .
C23 Ti2 Ti1 110.72(18) . .
C22 Ti2 Ti1 120.97(17) . .
Ti3 Ti2 Ti1 60.79(4) . .
N23 Ti2 Cu1 58.78(15) 3_666 .
N1 Ti2 Cu1 84.32(13) . .
N12 Ti2 Cu1 44.85(14) . .
C24 Ti2 Cu1 175.3(3) . .
C25 Ti2 Cu1 143.9(2) . .
C21 Ti2 Cu1 124.37(16) . .
C23 Ti2 Cu1 151.5(2) . .
C22 Ti2 Cu1 127.92(18) . .
Ti3 Ti2 Cu1 62.18(4) . .
Ti1 Ti2 Cu1 54.35(4) . .
N23 Ti3 N1 87.0(2) 3_666 .
N23 Ti3 N13 103.1(2) 3_666 .
N1 Ti3 N13 85.58(19) . .
N23 Ti3 C32 95.7(3) 3_666 .
N1 Ti3 C32 127.7(4) . .
N13 Ti3 C32 142.7(3) . .
N23 Ti3 C31 109.6(2) 3_666 .
N1 Ti3 C31 153.8(2) . .
N13 Ti3 C31 108.9(2) . .
C32 Ti3 C31 33.8(3) . .
N23 Ti3 C33 113.7(4) 3_666 .
N1 Ti3 C33 99.9(3) . .
N13 Ti3 C33 142.9(4) . .
C32 Ti3 C33 32.4(4) . .
C31 Ti3 C33 55.3(3) . .
N23 Ti3 C34 147.2(4) 3_666 .
N1 Ti3 C34 99.2(2) . .
N13 Ti3 C34 109.5(3) . .
C32 Ti3 C34 55.1(4) . .
C31 Ti3 C34 55.9(3) . .
C33 Ti3 C34 33.5(4) . .
N23 Ti3 C35 142.7(2) 3_666 .
N1 Ti3 C35 128.5(2) . .
N13 Ti3 C35 91.9(2) . .
C32 Ti3 C35 55.6(3) . .
C31 Ti3 C35 33.3(3) . .
C33 Ti3 C35 56.0(3) . .
C34 Ti3 C35 34.4(3) . .
N23 Ti3 Ti2 42.49(15) 3_666 .
N1 Ti3 Ti2 44.67(13) . .
N13 Ti3 Ti2 93.79(14) . .
C32 Ti3 Ti2 121.1(2) . .
C31 Ti3 Ti2 148.8(2) . .
C33 Ti3 Ti2 115.9(2) . .
C34 Ti3 Ti2 136.2(3) . .
C35 Ti3 Ti2 170.5(2) . .
N23 Ti3 Ti1 93.76(16) 3_666 .
N1 Ti3 Ti1 41.97(13) . .
N13 Ti3 Ti1 43.78(14) . .
C32 Ti3 Ti1 165.5(4) . .
C31 Ti3 Ti1 148.9(2) . .
C33 Ti3 Ti1 133.1(4) . .
C34 Ti3 Ti1 112.5(2) . .
C35 Ti3 Ti1 119.61(18) . .
Ti2 Ti3 Ti1 61.06(4) . .
N23 Ti3 Cu1 60.34(16) 3_666 .
N1 Ti3 Cu1 86.22(14) . .
N13 Ti3 Cu1 42.85(14) . .
C32 Ti3 Cu1 139.3(4) . .
C31 Ti3 Cu1 119.35(19) . .
C33 Ti3 Cu1 171.4(4) . .
C34 Ti3 Cu1 151.7(3) . .
C35 Ti3 Cu1 124.25(18) . .
Ti2 Ti3 Cu1 64.58(5) . .
Ti1 Ti3 Cu1 55.16(4) . .
C15 C11 C12 108.5(9) . .
C15 C11 C16' 106(2) . .
C12 C11 C16' 145(2) . .
C15 C11 C16 144.7(13) . .
C12 C11 C16 106.7(12) . .
C16' C11 C16 38.8(19) . .
C15 C11 Ti1 74.5(5) . .
C12 C11 Ti1 72.3(4) . .
C16' C11 Ti1 120.9(10) . .
C16 C11 Ti1 116.1(9) . .
C13 C12 C11 108.1(8) . .
C13 C12 C17 113.8(12) . .
C11 C12 C17 138.1(12) . .
C13 C12 C17' 146.6(16) . .
C11 C12 C17' 105.2(15) . .
C17 C12 C17' 33.0(11) . .
C13 C12 Ti1 74.3(4) . .
C11 C12 Ti1 73.4(4) . .
C17 C12 Ti1 118.6(7) . .
C17' C12 Ti1 119.5(9) . .
C12 C13 C14 108.3(9) . .
C12 C13 C18 144.9(15) . .
C14 C13 C18 106.6(15) . .
C12 C13 C18' 107.3(13) . .
C14 C13 C18' 144.3(13) . .
C18 C13 C18' 37.7(10) . .
C12 C13 Ti1 72.5(4) . .
C14 C13 Ti1 74.2(5) . .
C18 C13 Ti1 121.1(8) . .
C18' C13 Ti1 119.7(8) . .
C15 C14 C13 107.3(8) . .
C15 C14 C19 107.5(18) . .
C13 C14 C19 145.2(18) . .
C15 C14 C19' 153.1(15) . .
C13 C14 C19' 99.6(14) . .
C19 C14 C19' 45.6(11) . .
C15 C14 Ti1 73.0(5) . .
C13 C14 Ti1 71.2(4) . .
C19 C14 Ti1 120.2(8) . .
C19' C14 Ti1 117.3(8) . .
C14 C15 C11 107.8(9) . .
C14 C15 C20' 95.2(18) . .
C11 C15 C20' 157.0(19) . .
C14 C15 C20 146.0(16) . .
C11 C15 C20 106.3(15) . .
C20' C15 C20 50.7(12) . .
C14 C15 Ti1 73.9(5) . .
C11 C15 Ti1 71.6(4) . .
C20' C15 Ti1 116.2(10) . .
C20 C15 Ti1 118.6(8) . .
C22 C21 C25 106.9(6) . .
C22 C21 C26 128.3(8) . .
C25 C21 C26 124.4(8) . .
C22 C21 Ti2 74.2(3) . .
C25 C21 Ti2 72.3(3) . .
C26 C21 Ti2 124.7(5) . .
C23 C22 C21 107.5(7) . .
C23 C22 C27 126.1(9) . .
C21 C22 C27 126.3(9) . .
C23 C22 Ti2 72.4(4) . .
C21 C22 Ti2 72.2(3) . .
C27 C22 Ti2 124.6(5) . .
C24 C23 C22 108.6(7) . .
C24 C23 C28 124.3(11) . .
C22 C23 C28 127.0(11) . .
C24 C23 Ti2 72.5(4) . .
C22 C23 Ti2 74.3(4) . .
C28 C23 Ti2 122.7(5) . .
C25 C24 C23 108.7(7) . .
C25 C24 C29 130.0(13) . .
C23 C24 C29 121.0(13) . .
C25 C24 Ti2 73.5(4) . .
C23 C24 Ti2 74.4(4) . .
C29 C24 Ti2 123.1(6) . .
C24 C25 C21 108.4(7) . .
C24 C25 C30 126.8(9) . .
C21 C25 C30 124.8(9) . .
C24 C25 Ti2 73.2(4) . .
C21 C25 Ti2 73.7(4) . .
C30 C25 Ti2 119.2(5) . .
C35 C31 C32 108.0(9) . .
C35 C31 C36 125.1(11) . .
C32 C31 C36 126.8(12) . .
C35 C31 Ti3 75.1(4) . .
C32 C31 Ti3 72.1(5) . .
C36 C31 Ti3 121.1(5) . .
C33 C32 C31 109.9(9) . .
C33 C32 C37 127.5(15) . .
C31 C32 C37 122.6(16) . .
C33 C32 Ti3 74.9(6) . .
C31 C32 Ti3 74.0(4) . .
C37 C32 Ti3 117.9(6) . .
C32 C33 C34 109.2(8) . .
C32 C33 C38 126.5(19) . .
C34 C33 C38 124.2(19) . .
C32 C33 Ti3 72.7(5) . .
C34 C33 Ti3 74.7(5) . .
C38 C33 Ti3 121.7(6) . .
C33 C34 C35 106.4(8) . .
C33 C34 C39 126.5(15) . .
C35 C34 C39 127.0(15) . .
C33 C34 Ti3 71.7(5) . .
C35 C34 Ti3 72.9(4) . .
C39 C34 Ti3 123.3(6) . .
C31 C35 C34 106.4(7) . .
C31 C35 C40 127.6(11) . .
C34 C35 C40 125.9(11) . .
C31 C35 Ti3 71.6(4) . .
C34 C35 Ti3 72.7(4) . .
C40 C35 Ti3 123.5(5) . .
C103 C101 C102 119.5(8) . .
C103 C102 C101 119.3(9) 3_565 .
C102 C103 C101 121.2(10) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N23 1.912(5) .
Cu1 N13 2.101(5) .
Cu1 N12 2.218(5) .
Cu1 Cu1 2.614(2) 3_666
Cu1 Ti1 2.7466(17) .
Cu1 Ti3 3.0652(17) .
Cu1 Ti2 3.1303(19) .
N1 Ti1 1.916(4) .
N1 Ti3 1.947(4) .
N1 Ti2 1.952(4) .
N12 Ti1 1.968(5) .
N12 Ti2 2.007(5) .
N13 Ti1 1.975(5) .
N13 Ti3 1.987(5) .
N23 Ti2 1.882(5) 3_666
N23 Ti3 1.891(5) 3_666
Ti1 C12 2.360(6) .
Ti1 C11 2.374(7) .
Ti1 C13 2.383(7) .
Ti1 C15 2.411(8) .
Ti1 C14 2.422(8) .
Ti1 Ti3 2.8530(14) .
Ti1 Ti2 2.8605(14) .
Ti2 N23 1.882(5) 3_666
Ti2 C24 2.422(7) .
Ti2 C25 2.425(6) .
Ti2 C21 2.443(6) .
Ti2 C23 2.445(6) .
Ti2 C22 2.468(6) .
Ti2 Ti3 2.7767(14) .
Ti3 N23 1.891(5) 3_666
Ti3 C32 2.396(8) .
Ti3 C31 2.420(6) .
Ti3 C33 2.423(8) .
Ti3 C34 2.462(7) .
Ti3 C35 2.464(6) .
C11 C15 1.394(17) .
C11 C12 1.394(11) .
C11 C16' 1.48(2) .
C11 C16 1.68(2) .
C12 C13 1.356(12) .
C12 C17 1.507(17) .
C12 C17' 1.55(2) .
C13 C14 1.427(17) .
C13 C18 1.501(18) .
C13 C18' 1.67(2) .
C14 C15 1.376(19) .
C14 C19 1.55(2) .
C14 C19' 1.75(2) .
C15 C20' 1.64(3) .
C15 C20 1.67(2) .
C21 C22 1.419(10) .
C21 C25 1.421(10) .
C21 C26 1.500(10) .
C22 C23 1.408(12) .
C22 C27 1.493(11) .
C23 C24 1.388(13) .
C23 C28 1.535(12) .
C24 C25 1.387(13) .
C24 C29 1.527(13) .
C25 C30 1.522(12) .
C31 C35 1.400(11) .
C31 C32 1.401(14) .
C31 C36 1.484(13) .
C32 C33 1.345(18) .
C32 C37 1.542(16) .
C33 C34 1.409(17) .
C33 C38 1.516(14) .
C34 C35 1.455(13) .
C34 C39 1.487(15) .
C35 C40 1.503(11) .
C101 C103 1.352(16) .
C101 C102 1.447(16) .
C102 C103 1.307(15) 3_565
C103 C102 1.307(15) 3_565
