#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/61/4306121.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_4306121
loop_
_publ_author_name
'Jorge Caballo'
'María García-Castro'
'Avelino Martín'
'Miguel Mena'
'Adrián Pérez-Redondo'
'Carlos Yélamos'
_publ_section_title
;
Yttrium and Erbium Halide Complexes with [{Ti(η5-C5Me5)(μ-NH)}3(μ3-N)]
as a Neutral Tridentate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7077
_journal_page_last               7079
_journal_paper_doi               10.1021/ic8010426
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H48 Cl3 Er1 N4 Ti3'
_chemical_formula_sum            'C30 H48 Cl3 Er N4 Ti3'
_chemical_formula_weight         882.03
_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      2.2
_audit_creation_date             2008-02-28T18:02:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.39(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.177(4)
_cell_length_b                   17.907(2)
_cell_length_c                   37.753(6)
_cell_measurement_reflns_used    125
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     7534(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1764
_diffrn_reflns_av_unetI/netI     0.2386
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            97638
_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        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         3.15
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.566
_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    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.00105(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         13606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.2115
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1132P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2525
_reflns_number_gt                5909
_reflns_number_total             13606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8010426-file001_1.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30 H48 Cl3 Er1 N4 Ti3'
_cod_database_code               4306121
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
C11 C 0.2681(14) 0.3749(9) -0.3590(5) 0.051(5) Uani 1 1 d . . .
C12 C 0.1532(15) 0.4142(9) -0.3666(5) 0.058(5) Uani 1 1 d . . .
C13 C 0.1245(16) 0.4502(10) -0.3367(5) 0.054(5) Uiso 1 1 d . . .
C14 C 0.2170(18) 0.4406(9) -0.3087(5) 0.060(5) Uani 1 1 d . . .
C15 C 0.3011(13) 0.3932(9) -0.3222(4) 0.043(4) Uani 1 1 d . . .
C16 C 0.3355(17) 0.3297(10) -0.3830(5) 0.083(7) Uani 1 1 d . . .
H16A H 0.2803 0.2962 -0.3967 0.124 Uiso 1 1 calc R . .
H16B H 0.396 0.3001 -0.369 0.124 Uiso 1 1 calc R . .
H16C H 0.3752 0.3625 -0.3992 0.124 Uiso 1 1 calc R . .
C17 C 0.0817(19) 0.4103(11) -0.4026(5) 0.110(9) Uani 1 1 d . . .
H17A H 0.0931 0.3612 -0.4134 0.165 Uiso 1 1 calc R . .
H17B H 0.1096 0.4493 -0.4182 0.165 Uiso 1 1 calc R . .
H17C H -0.0037 0.4179 -0.3995 0.165 Uiso 1 1 calc R . .
C18 C 0.0124(18) 0.5038(11) -0.3349(5) 0.090(7) Uiso 1 1 d . . .
H18A H 0.0342 0.5462 -0.3194 0.135 Uiso 1 1 calc R . .
H18B H -0.0539 0.4762 -0.3255 0.135 Uiso 1 1 calc R . .
H18C H -0.0125 0.5221 -0.3588 0.135 Uiso 1 1 calc R . .
C19 C 0.215(2) 0.4744(11) -0.2729(6) 0.121(10) Uani 1 1 d . . .
H19A H 0.1332 0.4907 -0.2691 0.182 Uiso 1 1 calc R . .
H19B H 0.2691 0.5176 -0.2711 0.182 Uiso 1 1 calc R . .
H19C H 0.2413 0.4374 -0.2548 0.182 Uiso 1 1 calc R . .
C20 C 0.4168(15) 0.3695(12) -0.3030(6) 0.100(8) Uani 1 1 d . . .
H20A H 0.4529 0.3296 -0.3164 0.15 Uiso 1 1 calc R . .
H20B H 0.4016 0.3512 -0.2793 0.15 Uiso 1 1 calc R . .
H20C H 0.4717 0.4122 -0.3008 0.15 Uiso 1 1 calc R . .
C21 C 0.0843(16) 0.0307(8) -0.3344(4) 0.048(5) Uani 1 1 d . . .
C22 C 0.2041(14) 0.0538(8) -0.3302(4) 0.035(4) Uani 1 1 d . . .
C23 C 0.2346(13) 0.0957(8) -0.3612(4) 0.035(4) Uiso 1 1 d . . .
C24 C 0.1247(14) 0.1001(8) -0.3843(4) 0.045(4) Uani 1 1 d . . .
C25 C 0.0300(13) 0.0611(7) -0.3674(4) 0.035(4) Uani 1 1 d . . .
C26 C 0.0162(16) -0.0192(8) -0.3087(5) 0.068(6) Uani 1 1 d . . .
H26A H -0.07 -0.0175 -0.3156 0.102 Uiso 1 1 calc R . .
H26B H 0.0312 -0.0006 -0.2843 0.102 Uiso 1 1 calc R . .
H26C H 0.0448 -0.0708 -0.31 0.102 Uiso 1 1 calc R . .
C27 C 0.3012(14) 0.0308(8) -0.3011(4) 0.054(5) Uani 1 1 d . . .
H27A H 0.3491 0.0747 -0.2935 0.08 Uiso 1 1 calc R . .
H27B H 0.3535 -0.0071 -0.3105 0.08 Uiso 1 1 calc R . .
H27C H 0.2629 0.0104 -0.2807 0.08 Uiso 1 1 calc R . .
C28 C 0.3554(13) 0.1262(8) -0.3687(4) 0.048(5) Uani 1 1 d . . .
H28A H 0.3453 0.165 -0.387 0.072 Uiso 1 1 calc R . .
H28B H 0.4053 0.0858 -0.3771 0.072 Uiso 1 1 calc R . .
H28C H 0.3945 0.1478 -0.3469 0.072 Uiso 1 1 calc R . .
C29 C 0.1107(16) 0.1427(10) -0.4200(4) 0.065(5) Uani 1 1 d . . .
H29A H 0.1515 0.191 -0.4175 0.097 Uiso 1 1 calc R . .
H29B H 0.0253 0.1507 -0.4269 0.097 Uiso 1 1 calc R . .
H29C H 0.1464 0.1133 -0.4384 0.097 Uiso 1 1 calc R . .
C30 C -0.0953(14) 0.0499(9) -0.3841(4) 0.058(5) Uani 1 1 d . . .
H30A H -0.1511 0.0449 -0.3654 0.087 Uiso 1 1 calc R . .
H30B H -0.098 0.0044 -0.3986 0.087 Uiso 1 1 calc R . .
H30C H -0.1184 0.0929 -0.3991 0.087 Uiso 1 1 calc R . .
C31 C -0.2822(13) 0.3200(9) -0.2911(5) 0.051(5) Uani 1 1 d . . .
C32 C -0.2823(14) 0.3236(8) -0.3289(4) 0.043(4) Uani 1 1 d . . .
C33 C -0.3003(15) 0.2485(8) -0.3427(4) 0.044(4) Uani 1 1 d . . .
C34 C -0.3041(12) 0.1997(8) -0.3125(4) 0.041(4) Uani 1 1 d . . .
C35 C -0.2969(13) 0.2440(10) -0.2809(5) 0.053(5) Uani 1 1 d . . .
C36 C -0.2670(14) 0.3831(10) -0.2646(5) 0.077(7) Uani 1 1 d . . .
H36A H -0.2075 0.3689 -0.2454 0.116 Uiso 1 1 calc R . .
H36B H -0.344 0.3933 -0.2548 0.116 Uiso 1 1 calc R . .
H36C H -0.2398 0.428 -0.2765 0.116 Uiso 1 1 calc R . .
C37 C -0.2674(13) 0.3926(8) -0.3515(5) 0.062(6) Uani 1 1 d . . .
H37A H -0.3271 0.3919 -0.3719 0.093 Uiso 1 1 calc R . .
H37B H -0.1866 0.3931 -0.36 0.093 Uiso 1 1 calc R . .
H37C H -0.2787 0.4374 -0.3372 0.093 Uiso 1 1 calc R . .
C38 C -0.3112(15) 0.2257(9) -0.3817(4) 0.062(5) Uani 1 1 d . . .
H38A H -0.3037 0.1714 -0.3835 0.093 Uiso 1 1 calc R . .
H38B H -0.2474 0.2498 -0.394 0.093 Uiso 1 1 calc R . .
H38C H -0.3895 0.2414 -0.3926 0.093 Uiso 1 1 calc R . .
C39 C -0.3342(14) 0.1174(9) -0.3153(5) 0.067(6) Uani 1 1 d . . .
H39A H -0.3113 0.098 -0.338 0.101 Uiso 1 1 calc R . .
H39B H -0.4207 0.1106 -0.3137 0.101 Uiso 1 1 calc R . .
H39C H -0.2903 0.0904 -0.2958 0.101 Uiso 1 1 calc R . .
C40 C -0.3161(16) 0.2136(9) -0.2448(4) 0.067(6) Uani 1 1 d . . .
H40A H -0.283 0.2485 -0.2266 0.101 Uiso 1 1 calc R . .
H40B H -0.2756 0.1653 -0.2417 0.101 Uiso 1 1 calc R . .
H40C H -0.4022 0.2072 -0.2425 0.101 Uiso 1 1 calc R . .
Cl1 Cl -0.0326(4) 0.2591(3) -0.19905(12) 0.0627(13) Uani 1 1 d . . .
Cl2 Cl 0.1675(5) 0.0952(3) -0.22526(12) 0.0848(18) Uani 1 1 d . . .
Cl3 Cl 0.2980(6) 0.2969(4) -0.22029(15) 0.126(3) Uani 1 1 d . . .
Er1 Er 0.11379(6) 0.22678(4) -0.245777(19) 0.0397(3) Uani 1 1 d . . .
N1 N 0.0044(11) 0.2533(6) -0.3470(3) 0.038(3) Uani 1 1 d . . .
N12 N 0.2050(11) 0.2307(6) -0.3075(3) 0.038(3) Uani 1 1 d . . .
H12 H 0.2729 0.2229 -0.2946 0.046 Uiso 1 1 calc R . .
N13 N 0.0051(10) 0.3259(6) -0.2855(3) 0.037(3) Uani 1 1 d . . .
H13 H 0.005 0.3503 -0.2653 0.044 Uiso 1 1 calc R . .
N23 N -0.0284(11) 0.1621(6) -0.2934(3) 0.044(3) Uani 1 1 d . . .
H23 H -0.0394 0.1314 -0.2758 0.053 Uiso 1 1 calc R . .
Ti1 Ti 0.1190(2) 0.32154(14) -0.32321(7) 0.0330(7) Uani 1 1 d . . .
Ti2 Ti 0.0857(2) 0.16380(14) -0.33077(7) 0.0320(7) Uani 1 1 d . . .
Ti3 Ti -0.1086(2) 0.25476(13) -0.31020(7) 0.0290(6) Uani 1 1 d . . .
C41 C 0.2159(12) 0.1491(8) -0.0646(4) 0.036(4) Uani 1 1 d . . .
C42 C 0.1996(14) 0.1993(8) -0.0357(4) 0.042(4) Uani 1 1 d . . .
C43 C 0.1848(11) 0.2720(8) -0.0508(4) 0.037(4) Uani 1 1 d . . .
C44 C 0.1885(14) 0.2681(8) -0.0892(4) 0.045(4) Uani 1 1 d . . .
C45 C 0.2123(13) 0.1934(8) -0.0966(4) 0.036(4) Uiso 1 1 d . . .
C46 C 0.2261(13) 0.0641(7) -0.0607(4) 0.048(4) Uani 1 1 d . . .
H46A H 0.285 0.052 -0.041 0.072 Uiso 1 1 calc R . .
H46B H 0.2519 0.0426 -0.0827 0.072 Uiso 1 1 calc R . .
H46C H 0.1478 0.0434 -0.0559 0.072 Uiso 1 1 calc R . .
C47 C 0.1916(15) 0.1788(10) 0.0037(4) 0.059(5) Uani 1 1 d . . .
H47A H 0.1806 0.1248 0.0059 0.089 Uiso 1 1 calc R . .
H47B H 0.1233 0.2048 0.0129 0.089 Uiso 1 1 calc R . .
H47C H 0.2658 0.1938 0.0174 0.089 Uiso 1 1 calc R . .
C48 C 0.1585(13) 0.3422(8) -0.0281(4) 0.047(4) Uiso 1 1 d . . .
H48A H 0.1763 0.3875 -0.0413 0.07 Uiso 1 1 calc R . .
H48B H 0.209 0.3409 -0.0057 0.07 Uiso 1 1 calc R . .
H48C H 0.0738 0.3423 -0.0231 0.07 Uiso 1 1 calc R . .
C49 C 0.1730(13) 0.3318(8) -0.1153(4) 0.053(5) Uani 1 1 d . . .
H49A H 0.2 0.3784 -0.1036 0.08 Uiso 1 1 calc R . .
H49B H 0.0882 0.3363 -0.1238 0.08 Uiso 1 1 calc R . .
H49C H 0.2209 0.3222 -0.1355 0.08 Uiso 1 1 calc R . .
C50 C 0.2197(13) 0.1614(8) -0.1352(4) 0.047(4) Uani 1 1 d . . .
H50A H 0.2438 0.1087 -0.1338 0.07 Uiso 1 1 calc R . .
H50B H 0.279 0.1899 -0.1475 0.07 Uiso 1 1 calc R . .
H50C H 0.141 0.1656 -0.1484 0.07 Uiso 1 1 calc R . .
C51 C 0.5313(12) 0.4575(8) -0.0885(4) 0.033(4) Uani 1 1 d . . .
C52 C 0.6447(14) 0.4593(8) -0.0661(4) 0.044(4) Uani 1 1 d . . .
C53 C 0.7312(14) 0.4194(8) -0.0846(4) 0.040(4) Uiso 1 1 d . . .
C54 C 0.6760(15) 0.3965(8) -0.1189(4) 0.047(4) Uani 1 1 d . . .
C55 C 0.5534(14) 0.4209(8) -0.1207(4) 0.041(4) Uani 1 1 d . . .
C56 C 0.4176(13) 0.4978(8) -0.0808(4) 0.055(5) Uani 1 1 d . . .
H56A H 0.3954 0.4842 -0.057 0.082 Uiso 1 1 calc R . .
H56B H 0.3528 0.4837 -0.0985 0.082 Uiso 1 1 calc R . .
H56C H 0.4308 0.5519 -0.0818 0.082 Uiso 1 1 calc R . .
C57 C 0.6575(15) 0.4951(8) -0.0307(4) 0.060(5) Uani 1 1 d . . .
H57A H 0.7254 0.4728 -0.0166 0.09 Uiso 1 1 calc R . .
H57B H 0.5838 0.4876 -0.0187 0.09 Uiso 1 1 calc R . .
H57C H 0.6717 0.5487 -0.0335 0.09 Uiso 1 1 calc R . .
C58 C 0.8600(13) 0.4097(9) -0.0715(5) 0.064(6) Uani 1 1 d . . .
H58A H 0.865 0.395 -0.0465 0.096 Uiso 1 1 calc R . .
H58B H 0.9029 0.4569 -0.074 0.096 Uiso 1 1 calc R . .
H58C H 0.8965 0.3709 -0.0855 0.096 Uiso 1 1 calc R . .
C59 C 0.7383(15) 0.3560(8) -0.1477(4) 0.060(5) Uani 1 1 d . . .
H59A H 0.679 0.3278 -0.1628 0.091 Uiso 1 1 calc R . .
H59B H 0.7984 0.3216 -0.1367 0.091 Uiso 1 1 calc R . .
H59C H 0.7779 0.3925 -0.1622 0.091 Uiso 1 1 calc R . .
C60 C 0.4595(15) 0.4080(8) -0.1529(4) 0.056(5) Uani 1 1 d . . .
H60A H 0.4787 0.3618 -0.1651 0.084 Uiso 1 1 calc R . .
H60B H 0.4618 0.4501 -0.1694 0.084 Uiso 1 1 calc R . .
H60C H 0.3791 0.4041 -0.1444 0.084 Uiso 1 1 calc R . .
C61 C 0.6218(13) 0.0550(7) -0.1017(4) 0.036(4) Uani 1 1 d . . .
C62 C 0.6990(13) 0.1066(7) -0.1205(4) 0.032(4) Uani 1 1 d . . .
C63 C 0.7981(15) 0.1233(9) -0.0943(5) 0.053(5) Uani 1 1 d . . .
C64 C 0.7809(14) 0.0866(8) -0.0622(4) 0.039(4) Uani 1 1 d . . .
C65 C 0.6710(15) 0.0442(8) -0.0664(4) 0.044(4) Uani 1 1 d . . .
C66 C 0.5085(14) 0.0225(8) -0.1208(4) 0.053(5) Uani 1 1 d . . .
H66A H 0.4654 0.0619 -0.1345 0.08 Uiso 1 1 calc R . .
H66B H 0.4569 0.0021 -0.1033 0.08 Uiso 1 1 calc R . .
H66C H 0.5305 -0.0174 -0.1369 0.08 Uiso 1 1 calc R . .
C67 C 0.6861(15) 0.1312(9) -0.1592(4) 0.061(5) Uani 1 1 d . . .
H67A H 0.7598 0.1563 -0.1651 0.092 Uiso 1 1 calc R . .
H67B H 0.6183 0.1658 -0.1628 0.092 Uiso 1 1 calc R . .
H67C H 0.6718 0.0875 -0.1745 0.092 Uiso 1 1 calc R . .
C68 C 0.9058(13) 0.1726(8) -0.1009(4) 0.050(5) Uani 1 1 d . . .
H68A H 0.8913 0.1982 -0.1237 0.075 Uiso 1 1 calc R . .
H68B H 0.9779 0.1414 -0.1013 0.075 Uiso 1 1 calc R . .
H68C H 0.9175 0.2096 -0.0818 0.075 Uiso 1 1 calc R . .
C69 C 0.8671(14) 0.0874(9) -0.0275(4) 0.064(5) Uani 1 1 d . . .
H69A H 0.8224 0.0731 -0.0072 0.096 Uiso 1 1 calc R . .
H69B H 0.9002 0.1377 -0.0237 0.096 Uiso 1 1 calc R . .
H69C H 0.9327 0.052 -0.03 0.096 Uiso 1 1 calc R . .
C70 C 0.6193(15) -0.0071(8) -0.0395(4) 0.057(5) Uani 1 1 d . . .
H70A H 0.6539 0.0056 -0.0156 0.085 Uiso 1 1 calc R . .
H70B H 0.6387 -0.059 -0.0449 0.085 Uiso 1 1 calc R . .
H70C H 0.532 -0.0009 -0.0406 0.085 Uiso 1 1 calc R . .
Cl4 Cl 0.6571(4) 0.1338(2) 0.03988(11) 0.0585(13) Uani 1 1 d . . .
Cl5 Cl 0.7694(4) 0.3393(3) 0.02708(12) 0.0665(14) Uani 1 1 d . . .
Cl6 Cl 0.4301(4) 0.2962(3) 0.04527(11) 0.0573(12) Uani 1 1 d . . .
Er2 Er 0.59566(6) 0.25349(4) 0.006208(18) 0.0351(2) Uani 1 1 d . . .
N2 N 0.5017(10) 0.2425(6) -0.0963(3) 0.031(3) Uani 1 1 d . . .
N45 N 0.4532(9) 0.3263(6) -0.0412(3) 0.032(3) Uani 1 1 d . . .
H45 H 0.4359 0.3548 -0.0233 0.038 Uiso 1 1 calc R . .
N46 N 0.4903(10) 0.1599(6) -0.0381(3) 0.040(3) Uani 1 1 d . . .
H46 H 0.4862 0.132 -0.0191 0.048 Uiso 1 1 calc R . .
N56 N 0.6962(10) 0.2611(5) -0.0521(3) 0.029(3) Uani 1 1 d . . .
H56 H 0.7608 0.2673 -0.0376 0.035 Uiso 1 1 calc R . .
Ti4 Ti 0.3827(2) 0.23264(14) -0.06211(7) 0.0308(6) Uani 1 1 d . . .
Ti5 Ti 0.5773(2) 0.33074(14) -0.07596(7) 0.0307(6) Uani 1 1 d . . .
Ti6 Ti 0.6141(2) 0.17281(14) -0.07364(7) 0.0310(7) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -2 -4 0.063
4 3 7 0.016
-1 1 5 0.107
1 -1 -5 0.059
5 1 7 0.012
-6 -1 -9 0.086
1 -5 6 0.025
0 7 -6 0.066
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
_geom_angle_publ_flag
C15 C11 C16 127.8(17) . . ?
C15 C11 C12 103.5(14) . . ?
C16 C11 C12 128.7(18) . . ?
C15 C11 Ti1 71.9(8) . . ?
C16 C11 Ti1 122.4(11) . . ?
C12 C11 Ti1 70.7(9) . . ?
C13 C12 C11 108.8(16) . . ?
C13 C12 C17 128.4(19) . . ?
C11 C12 C17 122.8(18) . . ?
C13 C12 Ti1 72.5(11) . . ?
C11 C12 Ti1 73.6(9) . . ?
C17 C12 Ti1 118.7(11) . . ?
C12 C13 C14 110.7(17) . . ?
C12 C13 C18 124.1(17) . . ?
C14 C13 C18 124.8(17) . . ?
C12 C13 Ti1 74.2(10) . . ?
C14 C13 Ti1 75.6(10) . . ?
C18 C13 Ti1 123.2(12) . . ?
C15 C14 C13 105.9(15) . . ?
C15 C14 C19 130(2) . . ?
C13 C14 C19 124.3(19) . . ?
C15 C14 Ti1 71.9(9) . . ?
C13 C14 Ti1 69.7(10) . . ?
C19 C14 Ti1 121.5(11) . . ?
C14 C15 C11 111.0(15) . . ?
C14 C15 C20 125.5(18) . . ?
C11 C15 C20 123.2(16) . . ?
C14 C15 Ti1 74.7(9) . . ?
C11 C15 Ti1 73.2(8) . . ?
C20 C15 Ti1 123.8(12) . . ?
C22 C21 C25 108.8(13) . . ?
C22 C21 C26 127.2(16) . . ?
C25 C21 C26 123.9(16) . . ?
C22 C21 Ti2 72.4(8) . . ?
C25 C21 Ti2 71.1(8) . . ?
C26 C21 Ti2 122.5(10) . . ?
C21 C22 C23 109.9(13) . . ?
C21 C22 C27 128.3(14) . . ?
C23 C22 C27 121.1(13) . . ?
C21 C22 Ti2 73.5(8) . . ?
C23 C22 Ti2 74.3(8) . . ?
C27 C22 Ti2 126.1(10) . . ?
C22 C23 C24 105.9(13) . . ?
C22 C23 C28 127.5(14) . . ?
C24 C23 C28 126.6(14) . . ?
C22 C23 Ti2 70.5(8) . . ?
C24 C23 Ti2 71.2(8) . . ?
C28 C23 Ti2 124.4(10) . . ?
C23 C24 C25 108.5(13) . . ?
C23 C24 C29 125.2(14) . . ?
C25 C24 C29 126.3(15) . . ?
C23 C24 Ti2 73.6(8) . . ?
C25 C24 Ti2 70.8(8) . . ?
C29 C24 Ti2 119.3(10) . . ?
C21 C25 C24 106.7(13) . . ?
C21 C25 C30 128.7(14) . . ?
C24 C25 C30 124.3(14) . . ?
C21 C25 Ti2 73.4(8) . . ?
C24 C25 Ti2 73.5(8) . . ?
C30 C25 Ti2 123.1(10) . . ?
C35 C31 C32 108.7(14) . . ?
C35 C31 C36 123.0(18) . . ?
C32 C31 C36 128.3(16) . . ?
C35 C31 Ti3 74.4(8) . . ?
C32 C31 Ti3 70.3(8) . . ?
C36 C31 Ti3 120.4(10) . . ?
C31 C32 C33 107.8(13) . . ?
C31 C32 C37 127.3(15) . . ?
C33 C32 C37 124.9(14) . . ?
C31 C32 Ti3 74.9(9) . . ?
C33 C32 Ti3 73.2(9) . . ?
C37 C32 Ti3 118.1(10) . . ?
C34 C33 C32 107.0(13) . . ?
C34 C33 C38 126.7(15) . . ?
C32 C33 C38 126.3(14) . . ?
C34 C33 Ti3 72.6(9) . . ?
C32 C33 Ti3 71.2(9) . . ?
C38 C33 Ti3 120.8(11) . . ?
C35 C34 C33 108.7(14) . . ?
C35 C34 C39 126.5(15) . . ?
C33 C34 C39 123.9(15) . . ?
C35 C34 Ti3 75.4(9) . . ?
C33 C34 Ti3 72.3(9) . . ?
C39 C34 Ti3 127.0(10) . . ?
C31 C35 C34 107.7(15) . . ?
C31 C35 C40 128.2(16) . . ?
C34 C35 C40 123.7(15) . . ?
C31 C35 Ti3 71.6(8) . . ?
C34 C35 Ti3 70.3(8) . . ?
C40 C35 Ti3 128.7(12) . . ?
Cl3 Er1 Cl2 100.2(2) . . ?
Cl3 Er1 Cl1 99.8(2) . . ?
Cl2 Er1 Cl1 98.51(16) . . ?
Cl3 Er1 N13 102.3(3) . . ?
Cl2 Er1 N13 155.5(3) . . ?
Cl1 Er1 N13 87.0(3) . . ?
Cl3 Er1 N23 157.6(3) . . ?
Cl2 Er1 N23 85.1(3) . . ?
Cl1 Er1 N23 100.9(3) . . ?
N13 Er1 N23 70.4(4) . . ?
Cl3 Er1 N12 87.9(3) . . ?
Cl2 Er1 N12 101.4(3) . . ?
Cl1 Er1 N12 157.0(3) . . ?
N13 Er1 N12 70.2(4) . . ?
N23 Er1 N12 69.7(4) . . ?
Cl3 Er1 Ti3 136.94(15) . . ?
Cl2 Er1 Ti3 120.06(14) . . ?
Cl1 Er1 Ti3 89.34(12) . . ?
N13 Er1 Ti3 35.7(3) . . ?
N23 Er1 Ti3 35.4(3) . . ?
N12 Er1 Ti3 70.8(3) . . ?
Cl3 Er1 Ti1 90.72(13) . . ?
Cl2 Er1 Ti1 135.22(12) . . ?
Cl1 Er1 Ti1 122.38(11) . . ?
N13 Er1 Ti1 35.7(3) . . ?
N23 Er1 Ti1 70.9(3) . . ?
N12 Er1 Ti1 35.2(3) . . ?
Ti3 Er1 Ti1 50.53(6) . . ?
Cl3 Er1 Ti2 122.46(15) . . ?
Cl2 Er1 Ti2 89.00(12) . . ?
Cl1 Er1 Ti2 135.10(12) . . ?
N13 Er1 Ti2 70.9(3) . . ?
N23 Er1 Ti2 35.4(3) . . ?
N12 Er1 Ti2 34.9(3) . . ?
Ti3 Er1 Ti2 50.14(6) . . ?
Ti1 Er1 Ti2 49.93(6) . . ?
Ti2 N1 Ti1 95.7(5) . . ?
Ti2 N1 Ti3 95.8(5) . . ?
Ti1 N1 Ti3 95.9(5) . . ?
Ti2 N12 Ti1 94.1(6) . . ?
Ti2 N12 Er1 94.9(4) . . ?
Ti1 N12 Er1 94.4(4) . . ?
Ti3 N13 Ti1 93.4(5) . . ?
Ti3 N13 Er1 95.1(4) . . ?
Ti1 N13 Er1 95.2(4) . . ?
Ti3 N23 Ti2 93.5(5) . . ?
Ti3 N23 Er1 95.0(4) . . ?
Ti2 N23 Er1 95.4(5) . . ?
N1 Ti1 N12 84.7(5) . . ?
N1 Ti1 N13 85.4(5) . . ?
N12 Ti1 N13 98.2(4) . . ?
N1 Ti1 C13 122.8(6) . . ?
N12 Ti1 C13 148.8(6) . . ?
N13 Ti1 C13 98.4(5) . . ?
N1 Ti1 C12 104.8(5) . . ?
N12 Ti1 C12 133.3(6) . . ?
N13 Ti1 C12 127.7(6) . . ?
C13 Ti1 C12 33.3(5) . . ?
N1 Ti1 C15 150.7(5) . . ?
N12 Ti1 C15 92.4(5) . . ?
N13 Ti1 C15 123.8(5) . . ?
C13 Ti1 C15 56.4(6) . . ?
C12 Ti1 C15 57.3(6) . . ?
N1 Ti1 C11 116.7(6) . . ?
N12 Ti1 C11 98.8(5) . . ?
N13 Ti1 C11 153.2(5) . . ?
C13 Ti1 C11 57.6(6) . . ?
C12 Ti1 C11 35.7(5) . . ?
C15 Ti1 C11 34.9(5) . . ?
N1 Ti1 C14 157.4(6) . . ?
N12 Ti1 C14 117.1(6) . . ?
N13 Ti1 C14 96.1(5) . . ?
C13 Ti1 C14 34.6(6) . . ?
C12 Ti1 C14 56.8(6) . . ?
C15 Ti1 C14 33.4(5) . . ?
C11 Ti1 C14 57.6(6) . . ?
N1 Ti1 Ti2 41.9(3) . . ?
N12 Ti1 Ti2 42.9(3) . . ?
N13 Ti1 Ti2 91.4(3) . . ?
C13 Ti1 Ti2 161.3(5) . . ?
C12 Ti1 Ti2 130.2(5) . . ?
C15 Ti1 Ti2 129.2(4) . . ?
C11 Ti1 Ti2 115.1(4) . . ?
C14 Ti1 Ti2 159.7(5) . . ?
N1 Ti1 Ti3 42.1(3) . . ?
N12 Ti1 Ti3 91.3(3) . . ?
N13 Ti1 Ti3 43.3(3) . . ?
C13 Ti1 Ti3 118.6(4) . . ?
C12 Ti1 Ti3 126.5(4) . . ?
C15 Ti1 Ti3 167.0(4) . . ?
C11 Ti1 Ti3 155.8(5) . . ?
C14 Ti1 Ti3 135.3(5) . . ?
Ti2 Ti1 Ti3 59.90(8) . . ?
N1 Ti1 Er1 91.7(3) . . ?
N12 Ti1 Er1 50.4(3) . . ?
N13 Ti1 Er1 49.1(3) . . ?
C13 Ti1 Er1 132.7(5) . . ?
C12 Ti1 Er1 163.2(4) . . ?
C15 Ti1 Er1 108.9(4) . . ?
C11 Ti1 Er1 137.5(5) . . ?
C14 Ti1 Er1 106.4(4) . . ?
Ti2 Ti1 Er1 65.19(7) . . ?
Ti3 Ti1 Er1 64.65(7) . . ?
N1 Ti2 N12 85.5(5) . . ?
N1 Ti2 N23 85.6(5) . . ?
N12 Ti2 N23 98.3(5) . . ?
N1 Ti2 C25 111.6(5) . . ?
N12 Ti2 C25 152.2(5) . . ?
N23 Ti2 C25 104.5(5) . . ?
N1 Ti2 C22 161.2(5) . . ?
N12 Ti2 C22 98.3(5) . . ?
N23 Ti2 C22 111.8(5) . . ?
C25 Ti2 C22 58.6(5) . . ?
N1 Ti2 C21 144.5(6) . . ?
N12 Ti2 C21 129.8(6) . . ?
N23 Ti2 C21 91.4(5) . . ?
C25 Ti2 C21 35.5(5) . . ?
C22 Ti2 C21 34.2(5) . . ?
N1 Ti2 C24 104.0(5) . . ?
N12 Ti2 C24 120.7(5) . . ?
N23 Ti2 C24 140.1(5) . . ?
C25 Ti2 C24 35.8(5) . . ?
C22 Ti2 C24 58.3(5) . . ?
C21 Ti2 C24 58.4(5) . . ?
N1 Ti2 C23 126.5(5) . . ?
N12 Ti2 C23 93.0(5) . . ?
N23 Ti2 C23 146.8(5) . . ?
C25 Ti2 C23 59.3(5) . . ?
C22 Ti2 C23 35.3(5) . . ?
C21 Ti2 C23 58.1(5) . . ?
C24 Ti2 C23 35.1(5) . . ?
N1 Ti2 Ti1 42.4(4) . . ?
N12 Ti2 Ti1 43.1(3) . . ?
N23 Ti2 Ti1 91.7(3) . . ?
C25 Ti2 Ti1 148.9(4) . . ?
C22 Ti2 Ti1 138.7(4) . . ?
C21 Ti2 Ti1 172.7(5) . . ?
C24 Ti2 Ti1 121.6(4) . . ?
C23 Ti2 Ti1 117.1(4) . . ?
N1 Ti2 Ti3 42.5(3) . . ?
N12 Ti2 Ti3 92.0(4) . . ?
N23 Ti2 Ti3 43.2(3) . . ?
C25 Ti2 Ti3 115.5(4) . . ?
C22 Ti2 Ti3 154.5(4) . . ?
C21 Ti2 Ti3 125.5(4) . . ?
C24 Ti2 Ti3 133.7(4) . . ?
C23 Ti2 Ti3 167.4(4) . . ?
Ti1 Ti2 Ti3 60.50(9) . . ?
N1 Ti2 Er1 91.8(4) . . ?
N12 Ti2 Er1 50.2(3) . . ?
N23 Ti2 Er1 49.2(3) . . ?
C25 Ti2 Er1 144.6(4) . . ?
C22 Ti2 Er1 104.9(4) . . ?
C21 Ti2 Er1 112.7(4) . . ?
C24 Ti2 Er1 161.6(4) . . ?
C23 Ti2 Er1 126.8(4) . . ?
Ti1 Ti2 Er1 64.88(7) . . ?
Ti3 Ti2 Er1 64.69(7) . . ?
N1 Ti3 N23 85.0(5) . . ?
N1 Ti3 N13 85.2(5) . . ?
N23 Ti3 N13 97.5(5) . . ?
N1 Ti3 C32 110.9(5) . . ?
N23 Ti3 C32 151.7(5) . . ?
N13 Ti3 C32 106.7(5) . . ?
N1 Ti3 C33 103.8(5) . . ?
N23 Ti3 C33 119.6(5) . . ?
N13 Ti3 C33 142.2(5) . . ?
C32 Ti3 C33 35.6(5) . . ?
N1 Ti3 C34 127.5(5) . . ?
N23 Ti3 C34 93.2(5) . . ?
N13 Ti3 C34 146.4(5) . . ?
C32 Ti3 C34 58.5(5) . . ?
C33 Ti3 C34 35.0(5) . . ?
N1 Ti3 C31 142.9(6) . . ?
N23 Ti3 C31 131.8(6) . . ?
N13 Ti3 C31 92.8(5) . . ?
C32 Ti3 C31 34.8(5) . . ?
C33 Ti3 C31 57.9(5) . . ?
C34 Ti3 C31 57.3(5) . . ?
N1 Ti3 C35 160.7(6) . . ?
N23 Ti3 C35 100.0(6) . . ?
N13 Ti3 C35 112.2(5) . . ?
C32 Ti3 C35 57.6(6) . . ?
C33 Ti3 C35 57.5(6) . . ?
C34 Ti3 C35 34.3(5) . . ?
C31 Ti3 C35 34.0(5) . . ?
N1 Ti3 Ti2 41.7(3) . . ?
N23 Ti3 Ti2 43.3(4) . . ?
N13 Ti3 Ti2 91.2(3) . . ?
C32 Ti3 Ti2 146.8(4) . . ?
C33 Ti3 Ti2 120.1(4) . . ?
C34 Ti3 Ti2 117.6(4) . . ?
C31 Ti3 Ti2 174.2(4) . . ?
C35 Ti3 Ti2 140.3(4) . . ?
N1 Ti3 Ti1 41.9(4) . . ?
N23 Ti3 Ti1 91.0(4) . . ?
N13 Ti3 Ti1 43.3(3) . . ?
C32 Ti3 Ti1 116.6(4) . . ?
C33 Ti3 Ti1 134.4(4) . . ?
C34 Ti3 Ti1 168.1(4) . . ?
C31 Ti3 Ti1 126.0(4) . . ?
C35 Ti3 Ti1 154.8(4) . . ?
Ti2 Ti3 Ti1 59.59(9) . . ?
N1 Ti3 Er1 91.7(4) . . ?
N23 Ti3 Er1 49.5(3) . . ?
N13 Ti3 Er1 49.2(3) . . ?
C32 Ti3 Er1 146.7(4) . . ?
C33 Ti3 Er1 160.8(4) . . ?
C34 Ti3 Er1 125.8(4) . . ?
C31 Ti3 Er1 114.8(4) . . ?
C35 Ti3 Er1 105.8(4) . . ?
Ti2 Ti3 Er1 65.17(7) . . ?
Ti1 Ti3 Er1 64.82(8) . . ?
C42 C41 C45 107.1(13) . . ?
C42 C41 C46 124.2(13) . . ?
C45 C41 C46 128.5(13) . . ?
C42 C41 Ti4 73.9(9) . . ?
C45 C41 Ti4 70.1(8) . . ?
C46 C41 Ti4 124.5(9) . . ?
C43 C42 C41 106.6(13) . . ?
C43 C42 C47 126.1(13) . . ?
C41 C42 C47 127.1(14) . . ?
C43 C42 Ti4 71.7(8) . . ?
C41 C42 Ti4 71.4(8) . . ?
C47 C42 Ti4 124.8(10) . . ?
C42 C43 C44 110.0(12) . . ?
C42 C43 C48 122.4(13) . . ?
C44 C43 C48 127.3(14) . . ?
C42 C43 Ti4 73.8(8) . . ?
C44 C43 Ti4 73.2(8) . . ?
C48 C43 Ti4 123.4(9) . . ?
C45 C44 C43 105.4(13) . . ?
C45 C44 C49 127.4(15) . . ?
C43 C44 C49 127.1(14) . . ?
C45 C44 Ti4 69.7(8) . . ?
C43 C44 Ti4 71.6(8) . . ?
C49 C44 Ti4 122.0(10) . . ?
C44 C45 C41 110.6(13) . . ?
C44 C45 C50 123.9(13) . . ?
C41 C45 C50 125.1(13) . . ?
C44 C45 Ti4 76.1(9) . . ?
C41 C45 Ti4 74.3(8) . . ?
C50 C45 Ti4 121.8(9) . . ?
C55 C51 C52 107.7(12) . . ?
C55 C51 C56 126.2(13) . . ?
C52 C51 C56 125.4(13) . . ?
C55 C51 Ti5 71.3(8) . . ?
C52 C51 Ti5 75.0(8) . . ?
C56 C51 Ti5 126.4(10) . . ?
C53 C52 C51 107.1(13) . . ?
C53 C52 C57 129.6(15) . . ?
C51 C52 C57 123.3(14) . . ?
C53 C52 Ti5 70.5(9) . . ?
C51 C52 Ti5 69.4(8) . . ?
C57 C52 Ti5 123.7(11) . . ?
C52 C53 C54 108.8(14) . . ?
C52 C53 C58 124.5(15) . . ?
C54 C53 C58 126.5(15) . . ?
C52 C53 Ti5 75.1(9) . . ?
C54 C53 Ti5 70.8(8) . . ?
C58 C53 Ti5 124.3(11) . . ?
C55 C54 C53 107.1(14) . . ?
C55 C54 C59 126.9(16) . . ?
C53 C54 C59 125.9(15) . . ?
C55 C54 Ti5 71.8(8) . . ?
C53 C54 Ti5 73.5(9) . . ?
C59 C54 Ti5 121.4(10) . . ?
C51 C55 C54 109.2(13) . . ?
C51 C55 C60 125.8(14) . . ?
C54 C55 C60 125.0(15) . . ?
C51 C55 Ti5 73.6(8) . . ?
C54 C55 Ti5 72.5(8) . . ?
C60 C55 Ti5 119.6(10) . . ?
C65 C61 C62 109.7(13) . . ?
C65 C61 C66 130.0(14) . . ?
C62 C61 C66 120.3(14) . . ?
C65 C61 Ti6 74.0(8) . . ?
C62 C61 Ti6 72.6(7) . . ?
C66 C61 Ti6 119.7(10) . . ?
C63 C62 C61 104.1(13) . . ?
C63 C62 C67 127.0(14) . . ?
C61 C62 C67 128.7(14) . . ?
C63 C62 Ti6 73.8(8) . . ?
C61 C62 Ti6 71.1(8) . . ?
C67 C62 Ti6 123.6(9) . . ?
C64 C63 C62 109.9(14) . . ?
C64 C63 C68 124.8(16) . . ?
C62 C63 C68 125.3(15) . . ?
C64 C63 Ti6 73.6(9) . . ?
C62 C63 Ti6 71.0(8) . . ?
C68 C63 Ti6 122.7(10) . . ?
C63 C64 C65 108.8(14) . . ?
C63 C64 C69 127.0(15) . . ?
C65 C64 C69 124.1(14) . . ?
C63 C64 Ti6 72.8(9) . . ?
C65 C64 Ti6 71.3(8) . . ?
C69 C64 Ti6 123.8(10) . . ?
C61 C65 C64 107.3(14) . . ?
C61 C65 C70 125.0(15) . . ?
C64 C65 C70 127.6(15) . . ?
C61 C65 Ti6 71.5(8) . . ?
C64 C65 Ti6 73.9(8) . . ?
C70 C65 Ti6 123.1(10) . . ?
N56 Er2 Cl5 81.9(3) . . ?
N56 Er2 Cl4 110.8(3) . . ?
Cl5 Er2 Cl4 100.50(15) . . ?
N56 Er2 Cl6 149.7(3) . . ?
Cl5 Er2 Cl6 101.99(16) . . ?
Cl4 Er2 Cl6 98.17(15) . . ?
N56 Er2 N46 71.7(4) . . ?
Cl5 Er2 N46 152.5(3) . . ?
Cl4 Er2 N46 82.5(3) . . ?
Cl6 Er2 N46 104.6(3) . . ?
N56 Er2 N45 70.9(3) . . ?
Cl5 Er2 N45 108.4(2) . . ?
Cl4 Er2 N45 150.9(3) . . ?
Cl6 Er2 N45 79.6(2) . . ?
N46 Er2 N45 70.2(4) . . ?
N56 Er2 Ti6 35.7(2) . . ?
Cl5 Er2 Ti6 115.97(12) . . ?
Cl4 Er2 Ti6 93.03(11) . . ?
Cl6 Er2 Ti6 137.60(11) . . ?
N46 Er2 Ti6 36.7(3) . . ?
N45 Er2 Ti6 71.4(2) . . ?
N56 Er2 Ti5 35.7(2) . . ?
Cl5 Er2 Ti5 91.61(11) . . ?
Cl4 Er2 Ti5 142.36(11) . . ?
Cl6 Er2 Ti5 114.08(11) . . ?
N46 Er2 Ti5 71.3(3) . . ?
N45 Er2 Ti5 35.8(2) . . ?
Ti6 Er2 Ti5 50.09(6) . . ?
N56 Er2 Ti4 71.3(3) . . ?
Cl5 Er2 Ti4 140.65(11) . . ?
Cl4 Er2 Ti4 115.55(11) . . ?
Cl6 Er2 Ti4 88.56(11) . . ?
N46 Er2 Ti4 34.8(3) . . ?
N45 Er2 Ti4 35.9(2) . . ?
Ti6 Er2 Ti4 50.14(6) . . ?
Ti5 Er2 Ti4 50.16(6) . . ?
Ti6 N2 Ti5 95.9(5) . . ?
Ti6 N2 Ti4 96.0(5) . . ?
Ti5 N2 Ti4 96.5(5) . . ?
Ti5 N45 Ti4 92.7(5) . . ?
Ti5 N45 Er2 93.0(4) . . ?
Ti4 N45 Er2 93.0(4) . . ?
Ti4 N46 Ti6 92.6(5) . . ?
Ti4 N46 Er2 95.8(4) . . ?
Ti6 N46 Er2 93.1(4) . . ?
Ti6 N56 Ti5 92.4(5) . . ?
Ti6 N56 Er2 95.2(4) . . ?
Ti5 N56 Er2 95.8(4) . . ?
N2 Ti4 N46 86.5(5) . . ?
N2 Ti4 N45 85.2(4) . . ?
N46 Ti4 N45 99.6(5) . . ?
N2 Ti4 C45 103.3(5) . . ?
N46 Ti4 C45 120.4(5) . . ?
N45 Ti4 C45 139.2(5) . . ?
N2 Ti4 C41 127.4(5) . . ?
N46 Ti4 C41 92.9(5) . . ?
N45 Ti4 C41 145.9(5) . . ?
C45 Ti4 C41 35.6(5) . . ?
N2 Ti4 C43 141.9(5) . . ?
N46 Ti4 C43 131.4(5) . . ?
N45 Ti4 C43 91.4(5) . . ?
C45 Ti4 C43 57.4(5) . . ?
C41 Ti4 C43 57.4(5) . . ?
N2 Ti4 C44 109.7(5) . . ?
N46 Ti4 C44 151.2(5) . . ?
N45 Ti4 C44 105.2(5) . . ?
C45 Ti4 C44 34.2(5) . . ?
C41 Ti4 C44 58.2(5) . . ?
C43 Ti4 C44 35.2(5) . . ?
N2 Ti4 C42 161.1(5) . . ?
N46 Ti4 C42 98.9(5) . . ?
N45 Ti4 C42 111.5(5) . . ?
C45 Ti4 C42 58.3(5) . . ?
C41 Ti4 C42 34.7(5) . . ?
C43 Ti4 C42 34.5(5) . . ?
C44 Ti4 C42 58.5(5) . . ?
N2 Ti4 Ti6 41.9(3) . . ?
N46 Ti4 Ti6 44.6(4) . . ?
N45 Ti4 Ti6 92.3(3) . . ?
C45 Ti4 Ti6 120.8(4) . . ?
C41 Ti4 Ti6 118.1(4) . . ?
C43 Ti4 Ti6 175.0(4) . . ?
C44 Ti4 Ti6 145.9(4) . . ?
C42 Ti4 Ti6 140.6(4) . . ?
N2 Ti4 Ti5 41.7(3) . . ?
N46 Ti4 Ti5 92.6(4) . . ?
N45 Ti4 Ti5 43.6(3) . . ?
C45 Ti4 Ti5 132.9(4) . . ?
C41 Ti4 Ti5 167.3(4) . . ?
C43 Ti4 Ti5 125.1(4) . . ?
C44 Ti4 Ti5 115.6(4) . . ?
C42 Ti4 Ti5 154.4(4) . . ?
Ti6 Ti4 Ti5 59.75(9) . . ?
N2 Ti4 Er2 91.1(4) . . ?
N46 Ti4 Er2 49.3(3) . . ?
N45 Ti4 Er2 51.1(3) . . ?
C45 Ti4 Er2 162.3(4) . . ?
C41 Ti4 Er2 126.8(4) . . ?
C43 Ti4 Er2 115.9(4) . . ?
C44 Ti4 Er2 148.1(4) . . ?
C42 Ti4 Er2 106.3(4) . . ?
Ti6 Ti4 Er2 64.38(8) . . ?
Ti5 Ti4 Er2 64.82(7) . . ?
N2 Ti5 N45 85.6(5) . . ?
N2 Ti5 N56 85.6(4) . . ?
N45 Ti5 N56 98.8(4) . . ?
N2 Ti5 C55 104.9(5) . . ?
N45 Ti5 C55 117.3(5) . . ?
N56 Ti5 C55 142.8(5) . . ?
N2 Ti5 C54 110.6(5) . . ?
N45 Ti5 C54 150.2(5) . . ?
N56 Ti5 C54 107.1(5) . . ?
C55 Ti5 C54 35.7(5) . . ?
N2 Ti5 C51 128.7(5) . . ?
N45 Ti5 C51 91.1(5) . . ?
N56 Ti5 C51 145.1(5) . . ?
C55 Ti5 C51 35.1(5) . . ?
C54 Ti5 C51 59.2(5) . . ?
N2 Ti5 C53 142.4(5) . . ?
N45 Ti5 C53 131.8(5) . . ?
N56 Ti5 C53 90.9(5) . . ?
C55 Ti5 C53 58.9(5) . . ?
C54 Ti5 C53 35.7(5) . . ?
C51 Ti5 C53 58.8(5) . . ?
N2 Ti5 C52 163.0(5) . . ?
N45 Ti5 C52 99.2(5) . . ?
N56 Ti5 C52 109.5(5) . . ?
C55 Ti5 C52 58.4(5) . . ?
C54 Ti5 C52 58.4(5) . . ?
C51 Ti5 C52 35.6(5) . . ?
C53 Ti5 C52 34.4(5) . . ?
N2 Ti5 Ti6 42.0(3) . . ?
N45 Ti5 Ti6 92.7(3) . . ?
N56 Ti5 Ti6 43.6(3) . . ?
C55 Ti5 Ti6 135.6(4) . . ?
C54 Ti5 Ti6 116.3(4) . . ?
C51 Ti5 Ti6 169.5(4) . . ?
C53 Ti5 Ti6 124.1(4) . . ?
C52 Ti5 Ti6 152.4(4) . . ?
N2 Ti5 Ti4 41.8(3) . . ?
N45 Ti5 Ti4 43.8(3) . . ?
N56 Ti5 Ti4 91.4(3) . . ?
C55 Ti5 Ti4 120.5(4) . . ?
C54 Ti5 Ti4 146.6(5) . . ?
C51 Ti5 Ti4 117.8(4) . . ?
C53 Ti5 Ti4 175.4(4) . . ?
C52 Ti5 Ti4 141.0(4) . . ?
Ti6 Ti5 Ti4 59.93(8) . . ?
N2 Ti5 Er2 91.3(3) . . ?
N45 Ti5 Er2 51.2(3) . . ?
N56 Ti5 Er2 48.5(3) . . ?
C55 Ti5 Er2 159.9(4) . . ?
C54 Ti5 Er2 147.0(4) . . ?
C51 Ti5 Er2 124.9(3) . . ?
C53 Ti5 Er2 113.9(4) . . ?
C52 Ti5 Er2 104.4(4) . . ?
Ti6 Ti5 Er2 64.50(7) . . ?
Ti4 Ti5 Er2 65.02(7) . . ?
N2 Ti6 N56 86.0(5) . . ?
N2 Ti6 N46 84.9(5) . . ?
N56 Ti6 N46 98.0(4) . . ?
N2 Ti6 C61 115.1(5) . . ?
N56 Ti6 C61 150.2(5) . . ?
N46 Ti6 C61 104.2(5) . . ?
N2 Ti6 C62 106.1(5) . . ?
N56 Ti6 C62 120.3(5) . . ?
N46 Ti6 C62 140.3(5) . . ?
C61 Ti6 C62 36.3(5) . . ?
N2 Ti6 C65 146.2(5) . . ?
N56 Ti6 C65 127.7(5) . . ?
N46 Ti6 C65 90.2(5) . . ?
C61 Ti6 C65 34.5(5) . . ?
C62 Ti6 C65 59.3(5) . . ?
N2 Ti6 C63 129.5(6) . . ?
N56 Ti6 C63 92.7(5) . . ?
N46 Ti6 C63 144.8(5) . . ?
C61 Ti6 C63 57.9(5) . . ?
C62 Ti6 C63 35.3(5) . . ?
C65 Ti6 C63 57.4(5) . . ?
N2 Ti6 C64 162.9(5) . . ?
N56 Ti6 C64 96.3(5) . . ?
N46 Ti6 C64 111.5(5) . . ?
C61 Ti6 C64 57.3(5) . . ?
C62 Ti6 C64 58.2(5) . . ?
C65 Ti6 C64 34.7(5) . . ?
C63 Ti6 C64 33.6(5) . . ?
N2 Ti6 Ti5 42.0(3) . . ?
N56 Ti6 Ti5 44.0(3) . . ?
N46 Ti6 Ti5 91.7(3) . . ?
C61 Ti6 Ti5 151.5(4) . . ?
C62 Ti6 Ti5 122.3(3) . . ?
C65 Ti6 Ti5 171.7(4) . . ?
C63 Ti6 Ti5 118.4(4) . . ?
C64 Ti6 Ti5 137.7(4) . . ?
N2 Ti6 Ti4 42.1(3) . . ?
N56 Ti6 Ti4 92.0(3) . . ?
N46 Ti6 Ti4 42.8(3) . . ?
C61 Ti6 Ti4 117.8(4) . . ?
C62 Ti6 Ti4 135.5(4) . . ?
C65 Ti6 Ti4 125.2(4) . . ?
C63 Ti6 Ti4 170.0(4) . . ?
C64 Ti6 Ti4 154.1(4) . . ?
Ti5 Ti6 Ti4 60.32(8) . . ?
N2 Ti6 Er2 92.1(3) . . ?
N56 Ti6 Er2 49.1(3) . . ?
N46 Ti6 Er2 50.2(3) . . ?
C61 Ti6 Er2 142.3(4) . . ?
C62 Ti6 Er2 158.9(4) . . ?
C65 Ti6 Er2 110.1(4) . . ?
C63 Ti6 Er2 123.9(4) . . ?
C64 Ti6 Er2 102.3(4) . . ?
Ti5 Ti6 Er2 65.41(7) . . ?
Ti4 Ti6 Er2 65.48(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C15 1.45(2) . ?
C11 C16 1.47(2) . ?
C11 C12 1.47(2) . ?
C11 Ti1 2.421(14) . ?
C12 C13 1.36(2) . ?
C12 C17 1.53(2) . ?
C12 Ti1 2.383(17) . ?
C13 C14 1.43(2) . ?
C13 C18 1.58(2) . ?
C13 Ti1 2.362(17) . ?
C14 C15 1.39(2) . ?
C14 C19 1.48(2) . ?
C14 Ti1 2.440(16) . ?
C15 C20 1.49(2) . ?
C15 Ti1 2.404(14) . ?
C21 C22 1.40(2) . ?
C21 C25 1.45(2) . ?
C21 C26 1.56(2) . ?
C21 Ti2 2.387(14) . ?
C22 C23 1.453(19) . ?
C22 C27 1.540(19) . ?
C22 Ti2 2.373(14) . ?
C23 C24 1.45(2) . ?
C23 C28 1.505(18) . ?
C23 Ti2 2.423(14) . ?
C24 C25 1.458(19) . ?
C24 C29 1.55(2) . ?
C24 Ti2 2.391(14) . ?
C25 C30 1.505(19) . ?
C25 Ti2 2.355(14) . ?
C31 C35 1.43(2) . ?
C31 C32 1.43(2) . ?
C31 C36 1.51(2) . ?
C31 Ti3 2.422(14) . ?
C32 C33 1.45(2) . ?
C32 C37 1.52(2) . ?
C32 Ti3 2.362(15) . ?
C33 C34 1.44(2) . ?
C33 C38 1.52(2) . ?
C33 Ti3 2.388(17) . ?
C34 C35 1.43(2) . ?
C34 C39 1.51(2) . ?
C34 Ti3 2.392(14) . ?
C35 C40 1.50(2) . ?
C35 Ti3 2.458(15) . ?
Cl1 Er1 2.563(4) . ?
Cl2 Er1 2.538(4) . ?
Cl3 Er1 2.537(5) . ?
Er1 N13 2.568(10) . ?
Er1 N23 2.581(12) . ?
Er1 N12 2.615(11) . ?
Er1 Ti3 3.380(3) . ?
Er1 Ti1 3.384(3) . ?
Er1 Ti2 3.393(3) . ?
N1 Ti2 1.919(11) . ?
N1 Ti1 1.940(12) . ?
N1 Ti3 1.947(12) . ?
N12 Ti2 1.951(12) . ?
N12 Ti1 1.959(12) . ?
N13 Ti3 1.982(12) . ?
N13 Ti1 1.983(12) . ?
N23 Ti3 1.967(12) . ?
N23 Ti2 1.973(12) . ?
Ti1 Ti2 2.860(4) . ?
Ti1 Ti3 2.887(4) . ?
Ti2 Ti3 2.869(4) . ?
C41 C42 1.434(19) . ?
C41 C45 1.443(18) . ?
C41 C46 1.532(18) . ?
C41 Ti4 2.386(14) . ?
C42 C43 1.43(2) . ?
C42 C47 1.542(19) . ?
C42 Ti4 2.419(16) . ?
C43 C44 1.45(2) . ?
C43 C48 1.562(18) . ?
C43 Ti4 2.391(13) . ?
C44 C45 1.396(19) . ?
C44 C49 1.511(19) . ?
C44 Ti4 2.412(16) . ?
C45 C50 1.577(18) . ?
C45 Ti4 2.331(15) . ?
C51 C55 1.418(19) . ?
C51 C52 1.47(2) . ?
C51 C56 1.510(18) . ?
C51 Ti5 2.367(14) . ?
C52 C53 1.43(2) . ?
C52 C57 1.478(19) . ?
C52 Ti5 2.442(15) . ?
C53 C54 1.45(2) . ?
C53 C58 1.50(2) . ?
C53 Ti5 2.382(15) . ?
C54 C55 1.44(2) . ?
C54 C59 1.52(2) . ?
C54 Ti5 2.347(14) . ?
C55 C60 1.56(2) . ?
C55 Ti5 2.337(14) . ?
C61 C65 1.41(2) . ?
C61 C62 1.481(19) . ?
C61 C66 1.524(19) . ?
C61 Ti6 2.365(13) . ?
C62 C63 1.46(2) . ?
C62 C67 1.523(19) . ?
C62 Ti6 2.385(14) . ?
C63 C64 1.40(2) . ?
C63 C68 1.528(19) . ?
C63 Ti6 2.422(16) . ?
C64 C65 1.44(2) . ?
C64 C69 1.57(2) . ?
C64 Ti6 2.433(15) . ?
C65 C70 1.52(2) . ?
C65 Ti6 2.398(14) . ?
Cl4 Er2 2.559(4) . ?
Cl5 Er2 2.553(4) . ?
Cl6 Er2 2.570(4) . ?
Er2 N56 2.552(10) . ?
Er2 N46 2.588(11) . ?
Er2 N45 2.646(11) . ?
Er2 Ti6 3.363(3) . ?
Er2 Ti5 3.388(3) . ?
Er2 Ti4 3.394(3) . ?
N2 Ti6 1.924(11) . ?
N2 Ti5 1.924(11) . ?
N2 Ti4 1.930(11) . ?
N45 Ti5 1.983(10) . ?
N45 Ti4 1.991(11) . ?
N46 Ti4 1.948(11) . ?
N46 Ti6 2.013(12) . ?
N56 Ti6 1.972(10) . ?
N56 Ti5 1.986(11) . ?
Ti4 Ti6 2.863(4) . ?
Ti4 Ti5 2.875(4) . ?
Ti5 Ti6 2.858(3) . ?
