#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:13:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179099 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/61/4306124.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_4306124
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         'C64 H84 Cl2 Er2 N4 Ti3'
_chemical_formula_sum            'C64 H84 Cl2 Er2 N4 Ti3'
_chemical_formula_weight         1458.47
_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             2008-01-30T11:46:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.403(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.166(4)
_cell_length_b                   14.615(3)
_cell_length_c                   24.832(5)
_cell_measurement_reflns_used    395
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     6439(2)
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_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  0.0896
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            138506
_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         3.06
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.057
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         14776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0343P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                8524
_reflns_number_total             14776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8010426-file001_4.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4306124
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
C10 C 0.1764(4) 0.9906(5) 0.3436(3) 0.0509(19) Uani 1 1 d . . .
C11 C 0.2498(4) 1.0227(5) 0.3676(3) 0.0531(19) Uani 1 1 d . . .
C12 C 0.2578(4) 1.1128(5) 0.3490(2) 0.0497(18) Uani 1 1 d . . .
C13 C 0.1878(3) 1.1385(4) 0.3139(2) 0.0398(16) Uani 1 1 d . . .
C14 C 0.1375(3) 1.0621(4) 0.3098(2) 0.0401(16) Uani 1 1 d . . .
C15 C 0.1451(5) 0.8980(5) 0.3529(4) 0.092(3) Uani 1 1 d . . .
H15A H 0.1024 0.884 0.3227 0.138 Uiso 1 1 calc R . .
H15B H 0.1283 0.8983 0.3879 0.138 Uiso 1 1 calc R . .
H15C H 0.1844 0.8515 0.3544 0.138 Uiso 1 1 calc R . .
C16 C 0.3101(5) 0.9704(6) 0.4075(3) 0.094(3) Uani 1 1 d . . .
H16A H 0.3581 0.9753 0.3957 0.141 Uiso 1 1 calc R . .
H16B H 0.2956 0.9058 0.4079 0.141 Uiso 1 1 calc R . .
H16C H 0.3157 0.9962 0.4446 0.141 Uiso 1 1 calc R . .
C17 C 0.3254(4) 1.1744(6) 0.3673(3) 0.077(3) Uani 1 1 d . . .
H17A H 0.3716 1.1378 0.3731 0.116 Uiso 1 1 calc R . .
H17B H 0.322 1.2048 0.4019 0.116 Uiso 1 1 calc R . .
H17C H 0.3265 1.2206 0.3389 0.116 Uiso 1 1 calc R . .
C18 C 0.1689(4) 1.2315(4) 0.2875(3) 0.059(2) Uani 1 1 d . . .
H18A H 0.1277 1.2251 0.255 0.088 Uiso 1 1 calc R . .
H18B H 0.2134 1.2566 0.2763 0.088 Uiso 1 1 calc R . .
H18C H 0.1534 1.2729 0.314 0.088 Uiso 1 1 calc R . .
C19 C 0.0565(3) 1.0638(5) 0.2794(3) 0.067(2) Uani 1 1 d . . .
H19A H 0.0351 1.0022 0.2791 0.1 Uiso 1 1 calc R . .
H19B H 0.0536 1.0842 0.2414 0.1 Uiso 1 1 calc R . .
H19C H 0.0281 1.1061 0.2979 0.1 Uiso 1 1 calc R . .
C20 C 0.4446(3) 0.7967(4) 0.2187(2) 0.0375(15) Uani 1 1 d . . .
C21 C 0.4800(3) 0.8621(4) 0.2582(3) 0.0381(15) Uani 1 1 d . . .
C22 C 0.4527(3) 0.8491(4) 0.3075(3) 0.0437(17) Uani 1 1 d . . .
C23 C 0.4008(4) 0.7745(5) 0.2984(3) 0.0524(19) Uani 1 1 d . . .
C24 C 0.3954(3) 0.7414(4) 0.2433(3) 0.0492(18) Uani 1 1 d . . .
C25 C 0.4627(4) 0.7772(5) 0.1633(3) 0.062(2) Uani 1 1 d . . .
H25A H 0.4166 0.7813 0.1346 0.093 Uiso 1 1 calc R . .
H25B H 0.484 0.7155 0.1635 0.093 Uiso 1 1 calc R . .
H25C H 0.4995 0.8221 0.156 0.093 Uiso 1 1 calc R . .
C26 C 0.5405(3) 0.9281(5) 0.2528(3) 0.066(2) Uani 1 1 d . . .
H26A H 0.5248 0.9902 0.2601 0.098 Uiso 1 1 calc R . .
H26B H 0.5496 0.925 0.2153 0.098 Uiso 1 1 calc R . .
H26C H 0.5869 0.9125 0.2794 0.098 Uiso 1 1 calc R . .
C27 C 0.4811(4) 0.9012(6) 0.3608(3) 0.090(3) Uani 1 1 d . . .
H27A H 0.4616 0.8725 0.3906 0.135 Uiso 1 1 calc R . .
H27B H 0.4636 0.9647 0.3562 0.135 Uiso 1 1 calc R . .
H27C H 0.5363 0.9 0.37 0.135 Uiso 1 1 calc R . .
C28 C 0.3603(5) 0.7318(6) 0.3402(3) 0.098(3) Uani 1 1 d . . .
H28A H 0.3057 0.7342 0.3258 0.147 Uiso 1 1 calc R . .
H28B H 0.373 0.7659 0.375 0.147 Uiso 1 1 calc R . .
H28C H 0.3762 0.668 0.3468 0.147 Uiso 1 1 calc R . .
C29 C 0.3497(4) 0.6610(5) 0.2181(4) 0.081(3) Uani 1 1 d . . .
H29A H 0.303 0.658 0.2319 0.122 Uiso 1 1 calc R . .
H29B H 0.3787 0.6047 0.2282 0.122 Uiso 1 1 calc R . .
H29C H 0.3373 0.6675 0.1779 0.122 Uiso 1 1 calc R . .
C30 C 0.1217(3) 0.7803(4) 0.1395(2) 0.0368(15) Uani 1 1 d . . .
C31 C 0.1569(3) 0.8104(4) 0.0958(2) 0.0350(15) Uani 1 1 d . . .
C32 C 0.1270(3) 0.8977(4) 0.0780(2) 0.0342(14) Uani 1 1 d . . .
C33 C 0.0742(3) 0.9234(4) 0.1109(3) 0.0358(15) Uani 1 1 d . . .
C34 C 0.0713(3) 0.8509(4) 0.1483(2) 0.0346(14) Uani 1 1 d . . .
C35 C 0.1325(4) 0.6888(4) 0.1688(3) 0.0509(18) Uani 1 1 d . . .
H35A H 0.1449 0.6987 0.2088 0.076 Uiso 1 1 calc R . .
H35B H 0.1737 0.6554 0.1578 0.076 Uiso 1 1 calc R . .
H35C H 0.0859 0.6531 0.1588 0.076 Uiso 1 1 calc R . .
C36 C 0.2103(3) 0.7551(4) 0.0696(3) 0.0492(18) Uani 1 1 d . . .
H36A H 0.2496 0.7953 0.0613 0.074 Uiso 1 1 calc R . .
H36B H 0.1823 0.7271 0.0355 0.074 Uiso 1 1 calc R . .
H36C H 0.2337 0.707 0.0952 0.074 Uiso 1 1 calc R . .
C37 C 0.1456(4) 0.9515(5) 0.0308(2) 0.0552(19) Uani 1 1 d . . .
H37A H 0.2003 0.9519 0.034 0.083 Uiso 1 1 calc R . .
H37B H 0.1274 1.0144 0.032 0.083 Uiso 1 1 calc R . .
H37C H 0.1211 0.923 -0.0042 0.083 Uiso 1 1 calc R . .
C38 C 0.0261(3) 1.0089(4) 0.1026(3) 0.0562(19) Uani 1 1 d . . .
H38A H 0.052 1.057 0.0864 0.084 Uiso 1 1 calc R . .
H38B H 0.0174 1.0297 0.1382 0.084 Uiso 1 1 calc R . .
H38C H -0.0224 0.9953 0.0778 0.084 Uiso 1 1 calc R . .
C39 C 0.0164(4) 0.8429(5) 0.1863(3) 0.063(2) Uani 1 1 d . . .
H39A H 0.0419 0.8154 0.2213 0.094 Uiso 1 1 calc R . .
H39B H -0.0263 0.8044 0.1689 0.094 Uiso 1 1 calc R . .
H39C H -0.002 0.9039 0.1932 0.094 Uiso 1 1 calc R . .
C50 C 0.4293(4) 1.0339(5) 0.1278(3) 0.0511(19) Uani 1 1 d . . .
H50 H 0.4523 0.9783 0.1424 0.061 Uiso 1 1 calc R . .
C51 C 0.4466(4) 1.1191(5) 0.1495(3) 0.0537(19) Uani 1 1 d . . .
H51 H 0.4818 1.1326 0.1828 0.064 Uiso 1 1 calc R . .
C52 C 0.4037(4) 1.1826(5) 0.1144(4) 0.062(2) Uani 1 1 d . . .
H52 H 0.4063 1.2472 0.1187 0.074 Uiso 1 1 calc R . .
C53 C 0.3564(4) 1.1358(6) 0.0721(3) 0.058(2) Uani 1 1 d . . .
H53 H 0.3202 1.1624 0.0429 0.069 Uiso 1 1 calc R . .
C54 C 0.3715(4) 1.0422(5) 0.0800(3) 0.055(2) Uani 1 1 d . . .
H54 H 0.3474 0.9937 0.0575 0.066 Uiso 1 1 calc R . .
C60 C 0.2667(4) 1.3913(5) 0.1002(3) 0.061(2) Uani 1 1 d . . .
H60 H 0.2939 1.3522 0.1281 0.074 Uiso 1 1 calc R . .
C61 C 0.2693(4) 1.3870(5) 0.0441(3) 0.064(2) Uani 1 1 d . . .
H61 H 0.2974 1.3459 0.0268 0.077 Uiso 1 1 calc R . .
C62 C 0.2193(4) 1.4593(5) 0.0187(4) 0.069(2) Uani 1 1 d . . .
H62 H 0.2093 1.4753 -0.0193 0.083 Uiso 1 1 calc R . .
C63 C 0.1881(4) 1.5018(5) 0.0590(4) 0.067(2) Uani 1 1 d . . .
H63 H 0.1523 1.5501 0.053 0.08 Uiso 1 1 calc R . .
C64 C 0.2184(4) 1.4615(5) 0.1090(3) 0.062(2) Uani 1 1 d . . .
H64 H 0.2082 1.4785 0.1436 0.075 Uiso 1 1 calc R . .
C65 C 0.1327(4) 1.2062(5) -0.0341(3) 0.0520(18) Uani 1 1 d . . .
H65 H 0.1658 1.1555 -0.0251 0.062 Uiso 1 1 calc R . .
C66 C 0.1501(4) 1.2899(5) -0.0560(3) 0.057(2) Uani 1 1 d . . .
H66 H 0.1974 1.3063 -0.0637 0.069 Uiso 1 1 calc R . .
C67 C 0.0853(4) 1.3453(5) -0.0645(3) 0.0552(19) Uani 1 1 d . . .
H67 H 0.0809 1.4054 -0.0795 0.066 Uiso 1 1 calc R . .
C68 C 0.0288(4) 1.2964(5) -0.0473(3) 0.0563(19) Uani 1 1 d . . .
H68 H -0.021 1.3175 -0.0483 0.068 Uiso 1 1 calc R . .
C69 C 0.0579(4) 1.2104(5) -0.0279(3) 0.0490(17) Uani 1 1 d . . .
H69 H 0.0316 1.1637 -0.0133 0.059 Uiso 1 1 calc R . .
C70 C 0.0352(4) 1.2801(5) 0.1166(3) 0.059(2) Uani 1 1 d . . .
H70 H 0.0425 1.2204 0.1319 0.071 Uiso 1 1 calc R . .
C71 C 0.0720(4) 1.3602(5) 0.1395(3) 0.058(2) Uani 1 1 d . . .
H71 H 0.1085 1.3646 0.1731 0.07 Uiso 1 1 calc R . .
C72 C 0.0450(4) 1.4319(5) 0.1039(3) 0.058(2) Uani 1 1 d . . .
H72 H 0.0602 1.494 0.1094 0.07 Uiso 1 1 calc R . .
C73 C -0.0080(4) 1.3988(5) 0.0586(3) 0.059(2) Uani 1 1 d . . .
H73 H -0.0346 1.4332 0.0282 0.071 Uiso 1 1 calc R . .
C74 C -0.0139(4) 1.3043(5) 0.0674(3) 0.0534(19) Uani 1 1 d . . .
H74 H -0.0462 1.2634 0.0436 0.064 Uiso 1 1 calc R . .
C100 C 0.4219(7) 0.5985(8) 0.0355(4) 0.100(3) Uani 1 1 d . . .
H100 H 0.4118 0.5392 0.0478 0.12 Uiso 1 1 calc R . .
C101 C 0.3679(7) 0.6621(8) 0.0250(4) 0.093(3) Uani 1 1 d . . .
H101 H 0.3184 0.6469 0.0288 0.112 Uiso 1 1 calc R . .
C102 C 0.3819(5) 0.7469(7) 0.0092(3) 0.078(2) Uani 1 1 d . . .
H102 H 0.3421 0.7903 0.0022 0.093 Uiso 1 1 calc R . .
C103 C 0.4532(5) 0.7735(7) 0.0026(3) 0.072(2) Uani 1 1 d . . .
C104 C 0.5095(5) 0.7123(9) 0.0120(4) 0.092(3) Uani 1 1 d . . .
H104 H 0.5587 0.7292 0.0082 0.11 Uiso 1 1 calc R . .
C105 C 0.4949(7) 0.6216(9) 0.0278(4) 0.127(4) Uani 1 1 d . . .
H105 H 0.5337 0.5768 0.0331 0.152 Uiso 1 1 calc R . .
C106 C 0.4667(6) 0.8685(7) -0.0129(4) 0.106(3) Uani 1 1 d . . .
H10A H 0.4208 0.893 -0.0367 0.158 Uiso 1 1 calc R . .
H10B H 0.5079 0.8696 -0.0328 0.158 Uiso 1 1 calc R . .
H10C H 0.4803 0.9061 0.0204 0.158 Uiso 1 1 calc R . .
C110 C 0.1803(10) 0.8981(14) 0.8755(8) 0.186(7) Uani 1 1 d . . .
H110 H 0.1646 0.8529 0.8982 0.223 Uiso 1 1 calc R . .
C111 C 0.2434(8) 0.9554(14) 0.8953(6) 0.147(6) Uani 1 1 d . . .
H111 H 0.2666 0.9527 0.9334 0.177 Uiso 1 1 calc R . .
C112 C 0.2716(14) 1.0117(12) 0.8639(9) 0.175(8) Uani 1 1 d . . .
C113 C 0.2358(16) 1.0241(13) 0.8093(8) 0.251(18) Uani 1 1 d . . .
H113 H 0.2542 1.0698 0.7884 0.302 Uiso 1 1 calc R . .
C114 C 0.1803(19) 0.977(2) 0.7865(10) 0.263(18) Uani 1 1 d . . .
H114 H 0.1615 0.9823 0.7478 0.316 Uiso 1 1 calc R . .
C115 C 0.1421(8) 0.9119(16) 0.8203(9) 0.203(12) Uani 1 1 d . . .
H115 H 0.0956 0.8825 0.805 0.244 Uiso 1 1 calc R . .
C116 C 0.3329(11) 1.0637(11) 0.8896(10) 0.260(13) Uani 1 1 d . . .
H11A H 0.3377 1.1171 0.8667 0.391 Uiso 1 1 calc R . .
H11B H 0.3788 1.0266 0.8946 0.391 Uiso 1 1 calc R . .
H11C H 0.3255 1.0841 0.9257 0.391 Uiso 1 1 calc R . .
Cl1 Cl 0.19081(8) 1.17632(10) 0.10053(6) 0.0408(4) Uani 1 1 d . . .
Cl2 Cl 0.33443(9) 1.23191(11) 0.22780(7) 0.0492(4) Uani 1 1 d . . .
Er1 Er 0.309709(13) 1.090510(17) 0.164164(10) 0.02617(8) Uani 1 1 d . . .
Er2 Er 0.127381(14) 1.332363(17) 0.046844(11) 0.03149(8) Uani 1 1 d . . .
N1 N 0.2431(2) 0.8868(3) 0.24849(18) 0.0291(11) Uani 1 1 d . . .
N12 N 0.3465(2) 1.0176(3) 0.26236(17) 0.0313(11) Uani 1 1 d . . .
H12 H 0.3811 1.0608 0.2674 0.038 Uiso 1 1 calc R . .
N13 N 0.1893(2) 1.0374(3) 0.19607(17) 0.0243(10) Uani 1 1 d . . .
H13 H 0.1705 1.0874 0.1787 0.029 Uiso 1 1 calc R . .
N23 N 0.2973(2) 0.9116(3) 0.15950(17) 0.0279(10) Uani 1 1 d . . .
H23 H 0.3154 0.919 0.1296 0.033 Uiso 1 1 calc R . .
Ti1 Ti 0.24057(5) 1.01243(7) 0.27176(4) 0.0290(2) Uani 1 1 d . . .
Ti2 Ti 0.34503(5) 0.89104(7) 0.23778(4) 0.0289(2) Uani 1 1 d . . .
Ti3 Ti 0.19511(5) 0.90964(6) 0.17281(4) 0.0252(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
1 0 3 0.066
-1 0 0 0.057
1 0 -5 0.093
-3 17 1 0.075
1 -14 -1 0.033
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
C11 C10 C14 107.8(6) . . ?
C11 C10 C15 125.8(7) . . ?
C14 C10 C15 126.4(7) . . ?
C11 C10 Ti1 72.5(3) . . ?
C14 C10 Ti1 73.6(3) . . ?
C15 C10 Ti1 120.3(4) . . ?
C12 C11 C10 108.9(6) . . ?
C12 C11 C16 124.9(7) . . ?
C10 C11 C16 126.2(7) . . ?
C12 C11 Ti1 73.6(4) . . ?
C10 C11 Ti1 72.4(4) . . ?
C16 C11 Ti1 120.8(4) . . ?
C11 C12 C13 107.7(6) . . ?
C11 C12 C17 126.2(7) . . ?
C13 C12 C17 125.9(7) . . ?
C11 C12 Ti1 71.6(4) . . ?
C13 C12 Ti1 74.0(3) . . ?
C17 C12 Ti1 124.6(4) . . ?
C12 C13 C14 108.0(6) . . ?
C12 C13 C18 126.1(6) . . ?
C14 C13 C18 125.8(6) . . ?
C12 C13 Ti1 71.3(3) . . ?
C14 C13 Ti1 71.4(3) . . ?
C18 C13 Ti1 124.8(4) . . ?
C10 C14 C13 107.5(6) . . ?
C10 C14 C19 127.9(6) . . ?
C13 C14 C19 124.3(6) . . ?
C10 C14 Ti1 71.3(3) . . ?
C13 C14 Ti1 73.9(3) . . ?
C19 C14 Ti1 125.0(4) . . ?
C21 C20 C24 108.5(5) . . ?
C21 C20 C25 127.0(6) . . ?
C24 C20 C25 124.0(6) . . ?
C21 C20 Ti2 74.1(3) . . ?
C24 C20 Ti2 71.0(3) . . ?
C25 C20 Ti2 127.5(4) . . ?
C20 C21 C22 108.2(5) . . ?
C20 C21 C26 127.3(6) . . ?
C22 C21 C26 124.2(6) . . ?
C20 C21 Ti2 71.7(3) . . ?
C22 C21 Ti2 71.4(3) . . ?
C26 C21 Ti2 126.8(4) . . ?
C21 C22 C23 107.8(5) . . ?
C21 C22 C27 124.4(7) . . ?
C23 C22 C27 127.6(7) . . ?
C21 C22 Ti2 74.2(3) . . ?
C23 C22 Ti2 70.9(3) . . ?
C27 C22 Ti2 125.0(4) . . ?
C22 C23 C24 108.4(6) . . ?
C22 C23 C28 127.0(7) . . ?
C24 C23 C28 124.5(7) . . ?
C22 C23 Ti2 74.1(3) . . ?
C24 C23 Ti2 72.6(3) . . ?
C28 C23 Ti2 121.7(4) . . ?
C20 C24 C23 107.1(6) . . ?
C20 C24 C29 127.3(7) . . ?
C23 C24 C29 125.5(7) . . ?
C20 C24 Ti2 73.9(3) . . ?
C23 C24 Ti2 71.9(3) . . ?
C29 C24 Ti2 122.0(4) . . ?
C34 C30 C31 107.3(5) . . ?
C34 C30 C35 125.9(5) . . ?
C31 C30 C35 126.7(5) . . ?
C34 C30 Ti3 72.6(3) . . ?
C31 C30 Ti3 73.2(3) . . ?
C35 C30 Ti3 122.3(4) . . ?
C32 C31 C30 107.9(5) . . ?
C32 C31 C36 125.7(6) . . ?
C30 C31 C36 126.2(5) . . ?
C32 C31 Ti3 74.2(3) . . ?
C30 C31 Ti3 71.4(3) . . ?
C36 C31 Ti3 124.5(4) . . ?
C31 C32 C33 108.4(5) . . ?
C31 C32 C37 125.2(6) . . ?
C33 C32 C37 126.4(5) . . ?
C31 C32 Ti3 71.4(3) . . ?
C33 C32 Ti3 72.1(3) . . ?
C37 C32 Ti3 124.4(4) . . ?
C34 C33 C32 107.5(5) . . ?
C34 C33 C38 127.2(5) . . ?
C32 C33 C38 125.1(6) . . ?
C34 C33 Ti3 71.1(3) . . ?
C32 C33 Ti3 73.3(3) . . ?
C38 C33 Ti3 125.3(4) . . ?
C33 C34 C30 108.9(5) . . ?
C33 C34 C39 126.0(5) . . ?
C30 C34 C39 124.7(6) . . ?
C33 C34 Ti3 74.3(3) . . ?
C30 C34 Ti3 72.2(3) . . ?
C39 C34 Ti3 125.8(4) . . ?
C51 C50 C54 108.7(6) . . ?
C51 C50 Er1 73.6(4) . . ?
C54 C50 Er1 75.2(3) . . ?
C50 C51 C52 108.0(7) . . ?
C50 C51 Er1 76.4(4) . . ?
C52 C51 Er1 76.8(4) . . ?
C53 C52 C51 108.5(7) . . ?
C53 C52 Er1 75.4(4) . . ?
C51 C52 Er1 72.7(4) . . ?
C52 C53 C54 107.8(7) . . ?
C52 C53 Er1 74.6(4) . . ?
C54 C53 Er1 74.2(4) . . ?
C53 C54 C50 106.9(7) . . ?
C53 C54 Er1 75.5(4) . . ?
C50 C54 Er1 74.1(4) . . ?
C64 C60 C61 110.1(7) . . ?
C64 C60 Er2 76.1(4) . . ?
C61 C60 Er2 74.3(4) . . ?
C60 C61 C62 104.4(7) . . ?
C60 C61 Er2 75.8(4) . . ?
C62 C61 Er2 73.5(4) . . ?
C63 C62 C61 109.0(7) . . ?
C63 C62 Er2 75.5(4) . . ?
C61 C62 Er2 75.5(4) . . ?
C64 C63 C62 108.1(7) . . ?
C64 C63 Er2 77.5(4) . . ?
C62 C63 Er2 74.4(4) . . ?
C63 C64 C60 108.4(7) . . ?
C63 C64 Er2 73.3(4) . . ?
C60 C64 Er2 74.4(4) . . ?
C66 C65 C69 107.9(6) . . ?
C66 C65 Er2 75.1(4) . . ?
C69 C65 Er2 72.7(3) . . ?
C65 C66 C67 108.1(6) . . ?
C65 C66 Er2 75.3(4) . . ?
C67 C66 Er2 73.9(4) . . ?
C68 C67 C66 107.8(6) . . ?
C68 C67 Er2 73.4(4) . . ?
C66 C67 Er2 76.3(4) . . ?
C67 C68 C69 108.4(6) . . ?
C67 C68 Er2 76.6(4) . . ?
C69 C68 Er2 75.2(4) . . ?
C65 C69 C68 107.7(6) . . ?
C65 C69 Er2 77.4(4) . . ?
C68 C69 Er2 74.3(4) . . ?
C74 C70 C71 107.6(6) . . ?
C74 C70 Er2 74.9(4) . . ?
C71 C70 Er2 74.0(4) . . ?
C72 C71 C70 107.3(7) . . ?
C72 C71 Er2 73.7(4) . . ?
C70 C71 Er2 76.4(4) . . ?
C71 C72 C73 109.7(7) . . ?
C71 C72 Er2 76.6(4) . . ?
C73 C72 Er2 75.8(4) . . ?
C72 C73 C74 106.1(7) . . ?
C72 C73 Er2 74.2(4) . . ?
C74 C73 Er2 76.5(4) . . ?
C70 C74 C73 109.2(7) . . ?
C70 C74 Er2 75.8(4) . . ?
C73 C74 Er2 73.7(4) . . ?
C101 C100 C105 118.4(11) . . ?
C100 C101 C102 121.5(11) . . ?
C101 C102 C103 122.1(9) . . ?
C104 C103 C102 119.1(9) . . ?
C104 C103 C106 120.7(9) . . ?
C102 C103 C106 120.2(9) . . ?
C103 C104 C105 119.2(10) . . ?
C100 C105 C104 119.6(10) . . ?
C115 C110 C111 116.3(18) . . ?
C112 C111 C110 123.6(18) . . ?
C111 C112 C116 117(2) . . ?
C111 C112 C113 120(2) . . ?
C116 C112 C113 123(3) . . ?
C114 C113 C112 122(3) . . ?
C113 C114 C115 121(3) . . ?
C110 C115 C114 115.8(19) . . ?
Er1 Cl1 Er2 149.84(6) . . ?
Cl2 Er1 N13 95.72(10) . . ?
Cl2 Er1 N12 77.24(11) . . ?
N13 Er1 N12 69.96(13) . . ?
Cl2 Er1 C51 84.95(17) . . ?
N13 Er1 C51 167.0(2) . . ?
N12 Er1 C51 97.70(19) . . ?
Cl2 Er1 N23 145.73(10) . . ?
N13 Er1 N23 69.28(12) . . ?
N12 Er1 N23 68.74(13) . . ?
C51 Er1 N23 103.13(19) . . ?
Cl2 Er1 C50 114.21(17) . . ?
N13 Er1 C50 144.40(18) . . ?
N12 Er1 C50 97.24(18) . . ?
C51 Er1 C50 30.0(2) . . ?
N23 Er1 C50 75.12(17) . . ?
Cl2 Er1 C54 130.05(15) . . ?
N13 Er1 C54 132.99(17) . . ?
N12 Er1 C54 123.8(2) . . ?
C51 Er1 C54 50.5(2) . . ?
N23 Er1 C54 75.44(18) . . ?
C50 Er1 C54 30.7(2) . . ?
Cl2 Er1 C52 80.54(17) . . ?
N13 Er1 C52 162.3(2) . . ?
N12 Er1 C52 125.1(2) . . ?
C51 Er1 C52 30.5(2) . . ?
N23 Er1 C52 122.55(18) . . ?
C50 Er1 C52 49.5(2) . . ?
C54 Er1 C52 49.8(2) . . ?
Cl2 Er1 C53 106.19(19) . . ?
N13 Er1 C53 140.61(19) . . ?
N12 Er1 C53 146.13(18) . . ?
C51 Er1 C53 50.3(2) . . ?
N23 Er1 C53 104.3(2) . . ?
C50 Er1 C53 50.0(2) . . ?
C54 Er1 C53 30.3(2) . . ?
C52 Er1 C53 30.0(2) . . ?
Cl2 Er1 Cl1 89.92(5) . . ?
N13 Er1 Cl1 72.37(10) . . ?
N12 Er1 Cl1 138.49(9) . . ?
C51 Er1 Cl1 120.59(18) . . ?
N23 Er1 Cl1 112.78(9) . . ?
C50 Er1 Cl1 123.79(17) . . ?
C54 Er1 Cl1 94.74(19) . . ?
C52 Er1 Cl1 90.31(19) . . ?
C53 Er1 Cl1 75.30(16) . . ?
Cl2 Er1 Ti1 80.33(4) . . ?
N13 Er1 Ti1 34.89(9) . . ?
N12 Er1 Ti1 35.91(9) . . ?
C51 Er1 Ti1 133.36(17) . . ?
N23 Er1 Ti1 69.90(9) . . ?
C50 Er1 Ti1 129.21(15) . . ?
C54 Er1 Ti1 144.89(16) . . ?
C52 Er1 Ti1 156.32(19) . . ?
C53 Er1 Ti1 173.29(19) . . ?
Cl1 Er1 Ti1 103.48(4) . . ?
Cl2 Er1 Ti3 127.74(4) . . ?
N13 Er1 Ti3 35.10(9) . . ?
N12 Er1 Ti3 70.22(10) . . ?
C51 Er1 Ti3 138.08(17) . . ?
N23 Er1 Ti3 34.96(8) . . ?
C50 Er1 Ti3 109.60(15) . . ?
C54 Er1 Ti3 102.11(15) . . ?
C52 Er1 Ti3 151.69(17) . . ?
C53 Er1 Ti3 123.68(19) . . ?
Cl1 Er1 Ti3 88.53(4) . . ?
Ti1 Er1 Ti3 49.61(2) . . ?
C68 Er2 C69 30.4(2) . . ?
C68 Er2 C62 104.2(2) . . ?
C69 Er2 C62 120.3(2) . . ?
C68 Er2 C72 102.8(2) . . ?
C69 Er2 C72 119.3(2) . . ?
C62 Er2 C72 102.1(3) . . ?
C68 Er2 C63 117.3(2) . . ?
C69 Er2 C63 143.7(2) . . ?
C62 Er2 C63 30.1(2) . . ?
C72 Er2 C63 72.9(2) . . ?
C68 Er2 C61 119.8(2) . . ?
C69 Er2 C61 119.1(2) . . ?
C62 Er2 C61 31.1(2) . . ?
C72 Er2 C61 119.4(2) . . ?
C63 Er2 C61 50.6(2) . . ?
C68 Er2 C67 29.95(19) . . ?
C69 Er2 C67 49.7(2) . . ?
C62 Er2 C67 75.0(2) . . ?
C72 Er2 C67 115.5(2) . . ?
C63 Er2 C67 93.9(2) . . ?
C61 Er2 C67 90.9(2) . . ?
C68 Er2 C73 73.3(2) . . ?
C69 Er2 C73 90.6(2) . . ?
C62 Er2 C73 114.1(3) . . ?
C72 Er2 C73 30.0(2) . . ?
C63 Er2 C73 91.0(2) . . ?
C61 Er2 C73 141.6(2) . . ?
C67 Er2 C73 91.2(2) . . ?
C68 Er2 C60 149.6(2) . . ?
C69 Er2 C60 142.5(2) . . ?
C62 Er2 C60 49.1(2) . . ?
C72 Er2 C60 97.8(2) . . ?
C63 Er2 C60 48.9(2) . . ?
C61 Er2 C60 29.9(2) . . ?
C67 Er2 C60 120.1(2) . . ?
C73 Er2 C60 126.9(3) . . ?
C68 Er2 C71 117.8(2) . . ?
C69 Er2 C71 118.6(2) . . ?
C62 Er2 C71 118.6(3) . . ?
C72 Er2 C71 29.7(2) . . ?
C63 Er2 C71 89.1(3) . . ?
C61 Er2 C71 120.0(2) . . ?
C67 Er2 C71 140.7(2) . . ?
C73 Er2 C71 49.5(2) . . ?
C60 Er2 C71 90.8(3) . . ?
C68 Er2 C66 49.3(2) . . ?
C69 Er2 C66 49.3(2) . . ?
C62 Er2 C66 71.8(2) . . ?
C72 Er2 C66 145.3(2) . . ?
C63 Er2 C66 99.9(2) . . ?
C61 Er2 C66 73.1(2) . . ?
C67 Er2 C66 29.87(19) . . ?
C73 Er2 C66 120.1(2) . . ?
C60 Er2 C66 102.4(2) . . ?
C71 Er2 C66 166.8(2) . . ?
C68 Er2 C65 49.5(2) . . ?
C69 Er2 C65 29.87(18) . . ?
C62 Er2 C65 98.7(3) . . ?
C72 Er2 C65 149.1(2) . . ?
C63 Er2 C65 128.3(2) . . ?
C61 Er2 C65 89.8(2) . . ?
C67 Er2 C65 49.2(2) . . ?
C73 Er2 C65 119.6(2) . . ?
C60 Er2 C65 113.1(2) . . ?
C71 Er2 C65 142.6(2) . . ?
C66 Er2 C65 29.59(19) . . ?
Ti3 N1 Ti2 96.12(18) . . ?
Ti3 N1 Ti1 95.34(19) . . ?
Ti2 N1 Ti1 95.52(19) . . ?
Ti2 N12 Ti1 92.98(19) . . ?
Ti2 N12 Er1 96.39(17) . . ?
Ti1 N12 Er1 93.72(16) . . ?
Ti1 N13 Ti3 93.52(18) . . ?
Ti1 N13 Er1 95.21(15) . . ?
Ti3 N13 Er1 95.30(15) . . ?
Ti3 N23 Ti2 93.62(17) . . ?
Ti3 N23 Er1 94.76(15) . . ?
Ti2 N23 Er1 95.34(16) . . ?
N1 Ti1 N13 85.75(18) . . ?
N1 Ti1 N12 85.15(18) . . ?
N13 Ti1 N12 98.87(17) . . ?
N1 Ti1 C10 98.4(2) . . ?
N13 Ti1 C10 123.1(2) . . ?
N12 Ti1 C10 138.0(2) . . ?
N1 Ti1 C11 111.3(2) . . ?
N13 Ti1 C11 151.7(2) . . ?
N12 Ti1 C11 104.8(2) . . ?
C10 Ti1 C11 35.1(2) . . ?
N1 Ti1 C12 145.2(2) . . ?
N13 Ti1 C12 128.0(2) . . ?
N12 Ti1 C12 96.2(2) . . ?
C10 Ti1 C12 58.3(2) . . ?
C11 Ti1 C12 34.7(2) . . ?
N1 Ti1 C14 118.7(2) . . ?
N13 Ti1 C14 94.13(19) . . ?
N12 Ti1 C14 153.7(2) . . ?
C10 Ti1 C14 35.1(2) . . ?
C11 Ti1 C14 58.1(2) . . ?
C12 Ti1 C14 58.1(2) . . ?
N1 Ti1 C13 153.2(2) . . ?
N13 Ti1 C13 97.11(19) . . ?
N12 Ti1 C13 120.4(2) . . ?
C10 Ti1 C13 57.9(2) . . ?
C11 Ti1 C13 57.5(2) . . ?
C12 Ti1 C13 34.6(2) . . ?
C14 Ti1 C13 34.7(2) . . ?
N1 Ti1 Ti3 42.27(13) . . ?
N13 Ti1 Ti3 43.50(13) . . ?
N12 Ti1 Ti3 91.57(13) . . ?
C10 Ti1 Ti3 118.92(19) . . ?
C11 Ti1 Ti3 148.3(2) . . ?
C12 Ti1 Ti3 169.67(16) . . ?
C14 Ti1 Ti3 113.31(15) . . ?
C13 Ti1 Ti3 135.06(15) . . ?
N1 Ti1 Ti2 42.25(12) . . ?
N13 Ti1 Ti2 92.38(12) . . ?
N12 Ti1 Ti2 42.91(13) . . ?
C10 Ti1 Ti2 127.51(17) . . ?
C11 Ti1 Ti2 115.53(16) . . ?
C12 Ti1 Ti2 129.81(16) . . ?
C14 Ti1 Ti2 159.20(17) . . ?
C13 Ti1 Ti2 162.27(16) . . ?
Ti3 Ti1 Ti2 60.32(4) . . ?
N1 Ti1 Er1 92.74(12) . . ?
N13 Ti1 Er1 49.90(11) . . ?
N12 Ti1 Er1 50.38(12) . . ?
C10 Ti1 Er1 166.49(17) . . ?
C11 Ti1 Er1 144.9(2) . . ?
C12 Ti1 Er1 114.89(18) . . ?
C14 Ti1 Er1 131.77(16) . . ?
C13 Ti1 Er1 109.50(15) . . ?
Ti3 Ti1 Er1 65.46(3) . . ?
Ti2 Ti1 Er1 66.00(3) . . ?
N1 Ti2 N12 86.34(18) . . ?
N1 Ti2 N23 84.79(17) . . ?
N12 Ti2 N23 97.90(18) . . ?
N1 Ti2 C23 100.5(2) . . ?
N12 Ti2 C23 120.8(2) . . ?
N23 Ti2 C23 141.1(2) . . ?
N1 Ti2 C24 109.5(2) . . ?
N12 Ti2 C24 151.9(2) . . ?
N23 Ti2 C24 106.3(2) . . ?
C23 Ti2 C24 35.4(2) . . ?
N1 Ti2 C22 123.5(2) . . ?
N12 Ti2 C22 93.6(2) . . ?
N23 Ti2 C22 150.2(2) . . ?
C23 Ti2 C22 35.0(2) . . ?
C24 Ti2 C22 58.4(2) . . ?
N1 Ti2 C20 142.7(2) . . ?
N12 Ti2 C20 130.3(2) . . ?
N23 Ti2 C20 94.79(19) . . ?
C23 Ti2 C20 58.1(2) . . ?
C24 Ti2 C20 35.1(2) . . ?
C22 Ti2 C20 57.5(2) . . ?
N1 Ti2 C21 157.1(2) . . ?
N12 Ti2 C21 98.87(19) . . ?
N23 Ti2 C21 116.2(2) . . ?
C23 Ti2 C21 57.6(2) . . ?
C24 Ti2 C21 57.8(2) . . ?
C22 Ti2 C21 34.4(2) . . ?
C20 Ti2 C21 34.18(19) . . ?
N1 Ti2 Ti1 42.24(13) . . ?
N12 Ti2 Ti1 44.11(12) . . ?
N23 Ti2 Ti1 90.99(12) . . ?
C23 Ti2 Ti1 118.87(16) . . ?
C24 Ti2 Ti1 146.26(18) . . ?
C22 Ti2 Ti1 115.89(15) . . ?
C20 Ti2 Ti1 172.73(16) . . ?
C21 Ti2 Ti1 138.66(15) . . ?
N1 Ti2 Ti3 41.87(13) . . ?
N12 Ti2 Ti3 91.95(13) . . ?
N23 Ti2 Ti3 42.93(11) . . ?
C23 Ti2 Ti3 130.95(19) . . ?
C24 Ti2 Ti3 115.44(16) . . ?
C22 Ti2 Ti3 163.89(18) . . ?
C20 Ti2 Ti3 127.51(15) . . ?
C21 Ti2 Ti3 158.14(16) . . ?
Ti1 Ti2 Ti3 59.70(3) . . ?
N1 Ti2 Er1 91.45(13) . . ?
N12 Ti2 Er1 49.26(13) . . ?
N23 Ti2 Er1 49.67(12) . . ?
C23 Ti2 Er1 164.2(2) . . ?
C24 Ti2 Er1 147.55(19) . . ?
C22 Ti2 Er1 129.27(17) . . ?
C20 Ti2 Er1 116.49(15) . . ?
C21 Ti2 Er1 108.91(15) . . ?
Ti1 Ti2 Er1 64.46(3) . . ?
Ti3 Ti2 Er1 64.69(3) . . ?
N1 Ti3 N23 85.44(17) . . ?
N1 Ti3 N13 85.35(18) . . ?
N23 Ti3 N13 98.55(17) . . ?
N1 Ti3 C30 107.9(2) . . ?
N23 Ti3 C30 116.03(19) . . ?
N13 Ti3 C30 143.42(19) . . ?
N1 Ti3 C34 113.27(19) . . ?
N23 Ti3 C34 148.06(19) . . ?
N13 Ti3 C34 108.22(19) . . ?
C30 Ti3 C34 35.22(19) . . ?
N1 Ti3 C31 132.2(2) . . ?
N23 Ti3 C31 89.85(18) . . ?
N13 Ti3 C31 142.23(19) . . ?
C30 Ti3 C31 35.38(19) . . ?
C34 Ti3 C31 58.29(19) . . ?
N1 Ti3 C33 143.07(19) . . ?
N23 Ti3 C33 131.39(19) . . ?
N13 Ti3 C33 90.51(18) . . ?
C30 Ti3 C33 58.18(19) . . ?
C34 Ti3 C33 34.60(19) . . ?
C31 Ti3 C33 57.90(19) . . ?
N1 Ti3 C32 165.49(19) . . ?
N23 Ti3 C32 98.19(19) . . ?
N13 Ti3 C32 107.83(18) . . ?
C30 Ti3 C32 57.90(19) . . ?
C34 Ti3 C32 57.54(19) . . ?
C31 Ti3 C32 34.40(18) . . ?
C33 Ti3 C32 34.65(19) . . ?
N1 Ti3 Ti1 42.39(13) . . ?
N23 Ti3 Ti1 91.61(13) . . ?
N13 Ti3 Ti1 42.98(12) . . ?
C30 Ti3 Ti1 139.72(15) . . ?
C34 Ti3 Ti1 119.84(14) . . ?
C31 Ti3 Ti1 174.17(15) . . ?
C33 Ti3 Ti1 124.31(14) . . ?
C32 Ti3 Ti1 150.56(14) . . ?
N1 Ti3 Ti2 42.01(12) . . ?
N23 Ti3 Ti2 43.45(12) . . ?
N13 Ti3 Ti2 91.68(12) . . ?
C30 Ti3 Ti2 121.26(15) . . ?
C34 Ti3 Ti2 148.02(15) . . ?
C31 Ti3 Ti2 118.19(14) . . ?
C33 Ti3 Ti2 174.70(15) . . ?
C32 Ti3 Ti2 140.09(14) . . ?
Ti1 Ti3 Ti2 59.97(4) . . ?
N1 Ti3 Er1 92.38(13) . . ?
N23 Ti3 Er1 50.28(12) . . ?
N13 Ti3 Er1 49.60(11) . . ?
C30 Ti3 Er1 155.35(15) . . ?
C34 Ti3 Er1 145.93(15) . . ?
C31 Ti3 Er1 120.00(14) . . ?
C33 Ti3 Er1 112.47(14) . . ?
C32 Ti3 Er1 100.77(13) . . ?
Ti1 Ti3 Er1 64.93(3) . . ?
Ti2 Ti3 Er1 65.70(3) . . ?
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
C10 C11 1.418(9) . ?
C10 C14 1.428(9) . ?
C10 C15 1.504(9) . ?
C10 Ti1 2.352(6) . ?
C11 C12 1.414(9) . ?
C11 C16 1.517(9) . ?
C11 Ti1 2.354(6) . ?
C12 C13 1.427(8) . ?
C12 C17 1.513(9) . ?
C12 Ti1 2.380(6) . ?
C13 C14 1.432(8) . ?
C13 C18 1.517(8) . ?
C13 Ti1 2.416(5) . ?
C14 C19 1.503(8) . ?
C14 Ti1 2.383(5) . ?
C20 C21 1.420(8) . ?
C20 C24 1.435(8) . ?
C20 C25 1.509(8) . ?
C20 Ti2 2.401(5) . ?
C21 C22 1.427(8) . ?
C21 C26 1.490(8) . ?
C21 Ti2 2.431(6) . ?
C22 C23 1.427(9) . ?
C22 C27 1.518(9) . ?
C22 Ti2 2.396(6) . ?
C23 C24 1.435(9) . ?
C23 C28 1.529(9) . ?
C23 Ti2 2.354(6) . ?
C24 C29 1.496(9) . ?
C24 Ti2 2.363(6) . ?
C30 C34 1.428(8) . ?
C30 C31 1.440(8) . ?
C30 C35 1.515(8) . ?
C30 Ti3 2.358(5) . ?
C31 C32 1.420(7) . ?
C31 C36 1.514(8) . ?
C31 Ti3 2.381(5) . ?
C32 C33 1.436(8) . ?
C32 C37 1.508(8) . ?
C32 Ti3 2.419(6) . ?
C33 C34 1.418(8) . ?
C33 C38 1.513(8) . ?
C33 Ti3 2.403(5) . ?
C34 C39 1.517(8) . ?
C34 Ti3 2.362(5) . ?
C50 C51 1.367(9) . ?
C50 C54 1.411(9) . ?
C50 Er1 2.657(6) . ?
C51 C52 1.393(9) . ?
C51 Er1 2.623(6) . ?
C52 C53 1.387(10) . ?
C52 Er1 2.676(6) . ?
C53 C54 1.400(9) . ?
C53 Er1 2.687(6) . ?
C54 Er1 2.670(6) . ?
C60 C64 1.397(9) . ?
C60 C61 1.405(10) . ?
C60 Er2 2.732(6) . ?
C61 C62 1.446(10) . ?
C61 Er2 2.713(6) . ?
C62 C63 1.397(10) . ?
C62 Er2 2.687(6) . ?
C63 C64 1.378(10) . ?
C63 Er2 2.701(7) . ?
C64 Er2 2.753(6) . ?
C65 C66 1.402(9) . ?
C65 C69 1.401(9) . ?
C65 Er2 2.745(6) . ?
C66 C67 1.407(9) . ?
C66 Er2 2.744(6) . ?
C67 C68 1.392(9) . ?
C67 Er2 2.714(6) . ?
C68 C69 1.407(9) . ?
C68 Er2 2.673(6) . ?
C69 Er2 2.685(6) . ?
C70 C74 1.395(9) . ?
C70 C71 1.406(10) . ?
C70 Er2 2.764(6) . ?
C71 C72 1.391(9) . ?
C71 Er2 2.733(6) . ?
C72 C73 1.400(10) . ?
C72 Er2 2.697(6) . ?
C73 C74 1.405(9) . ?
C73 Er2 2.717(6) . ?
C74 Er2 2.753(6) . ?
C100 C101 1.337(12) . ?
C100 C105 1.420(14) . ?
C101 C102 1.341(11) . ?
C102 C103 1.395(10) . ?
C103 C104 1.342(11) . ?
C103 C106 1.476(11) . ?
C104 C105 1.422(13) . ?
C110 C115 1.41(2) . ?
C110 C111 1.42(2) . ?
C111 C112 1.31(2) . ?
C112 C116 1.39(2) . ?
C112 C113 1.39(2) . ?
C113 C114 1.25(4) . ?
C114 C115 1.53(4) . ?
Cl1 Er1 2.6960(15) . ?
Cl1 Er2 2.7652(15) . ?
Cl2 Er1 2.5816(16) . ?
Er1 N13 2.600(4) . ?
Er1 N12 2.613(4) . ?
Er1 N23 2.624(4) . ?
Er1 Ti1 3.3854(11) . ?
Er1 Ti3 3.3999(11) . ?
N1 Ti3 1.923(4) . ?
N1 Ti2 1.928(4) . ?
N1 Ti1 1.928(4) . ?
N12 Ti2 1.946(5) . ?
N12 Ti1 1.990(4) . ?
N13 Ti1 1.944(4) . ?
N13 Ti3 1.963(4) . ?
N23 Ti3 1.955(4) . ?
N23 Ti2 1.974(4) . ?
Ti1 Ti3 2.8469(14) . ?
Ti1 Ti2 2.8546(14) . ?
Ti2 Ti3 2.8647(15) . ?
