#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179788 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/84/7008483.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_7008483
loop_
_publ_author_name
'Martín, Avelino'
'Mena, Miguel'
'Pérez-Redondo, Adrián'
'Yélamos, Carlos'
_publ_section_title
;
 Amido-bridged double-cube nitrido complexes containing titanium and
 magnesium/calcium.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2116
_journal_page_last               2119
_journal_paper_doi               10.1039/b503405a
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C96 H154 Mg2 N11 Ti6'
_chemical_formula_sum            'C96 H154 Mg2 N11 Ti6'
_chemical_formula_weight         1798.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-03-02T16:15:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 127.482(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.934(8)
_cell_length_b                   20.209(4)
_cell_length_c                   28.592(6)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     19686(8)
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.1085
_diffrn_reflns_av_unetI/netI     0.1544
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            65898
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         5
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.762
_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    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7704
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;Two and a half molecules of disordered hexane were found in the
difference fourier map, but it was not possible to get a chemical sensible
model for them, so Squeeze procedure was used to remove their
contribution to the structure factors.
;
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         22091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0668
_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)+(0.0954P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                12024
_reflns_number_total             22091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503405a.txt
_cod_data_source_block           7
_cod_original_cell_volume        19686(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7008483
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.10523(10) 0.3584(2) 0.29854(17) 0.0235(9) Uani 1 1 d . . .
C12 C 0.10197(10) 0.40649(19) 0.25936(17) 0.0219(9) Uani 1 1 d . . .
C13 C 0.13458(11) 0.44898(19) 0.29164(17) 0.0231(9) Uani 1 1 d . . .
C14 C 0.15840(10) 0.42858(19) 0.35151(16) 0.0197(8) Uani 1 1 d . . .
C15 C 0.14047(10) 0.3728(2) 0.35595(16) 0.0220(9) Uani 1 1 d . . .
C16 C 0.07526(11) 0.3063(2) 0.28218(19) 0.0329(10) Uani 1 1 d . . .
H16A H 0.0876 0.2708 0.3116 0.049 Uiso 1 1 calc R . .
H16B H 0.0647 0.2881 0.2434 0.049 Uiso 1 1 calc R . .
H16C H 0.0539 0.3259 0.2809 0.049 Uiso 1 1 calc R . .
C17 C 0.06803(11) 0.4119(2) 0.19494(17) 0.0321(10) Uani 1 1 d . . .
H17A H 0.0458 0.4332 0.1904 0.048 Uiso 1 1 calc R . .
H17B H 0.0603 0.3675 0.1775 0.048 Uiso 1 1 calc R . .
H17C H 0.0759 0.4384 0.175 0.048 Uiso 1 1 calc R . .
C18 C 0.14205(12) 0.5074(2) 0.26648(18) 0.0284(10) Uani 1 1 d . . .
H18A H 0.1215 0.5408 0.2525 0.043 Uiso 1 1 calc R . .
H18B H 0.1417 0.4926 0.2336 0.043 Uiso 1 1 calc R . .
H18C H 0.1677 0.5268 0.2972 0.043 Uiso 1 1 calc R . .
C19 C 0.19537(11) 0.4600(2) 0.40253(17) 0.0322(10) Uani 1 1 d . . .
H19A H 0.1902 0.4829 0.4274 0.048 Uiso 1 1 calc R . .
H19B H 0.2048 0.492 0.3879 0.048 Uiso 1 1 calc R . .
H19C H 0.2154 0.4259 0.4257 0.048 Uiso 1 1 calc R . .
C20 C 0.15522(13) 0.3382(2) 0.41290(18) 0.0351(11) Uani 1 1 d . . .
H20A H 0.1395 0.2984 0.4042 0.053 Uiso 1 1 calc R . .
H20B H 0.1529 0.3681 0.4377 0.053 Uiso 1 1 calc R . .
H20C H 0.1828 0.3258 0.4338 0.053 Uiso 1 1 calc R . .
C21 C 0.30137(10) 0.3053(2) 0.39757(17) 0.0266(10) Uani 1 1 d . . .
C22 C 0.29105(10) 0.3678(2) 0.40763(17) 0.0275(10) Uani 1 1 d . . .
C23 C 0.28005(10) 0.41000(19) 0.36119(17) 0.0236(9) Uani 1 1 d . . .
C24 C 0.28390(10) 0.37525(18) 0.32215(16) 0.0199(9) Uani 1 1 d . . .
C25 C 0.29691(10) 0.31027(19) 0.34442(18) 0.0239(9) Uani 1 1 d . . .
C26 C 0.31507(12) 0.2454(2) 0.4368(2) 0.0495(14) Uani 1 1 d . . .
H26A H 0.3023 0.2058 0.4125 0.074 Uiso 1 1 calc R . .
H26B H 0.3082 0.2504 0.4636 0.074 Uiso 1 1 calc R . .
H26C H 0.3436 0.2411 0.4598 0.074 Uiso 1 1 calc R . .
C27 C 0.29362(12) 0.3847(3) 0.46174(19) 0.0528(15) Uani 1 1 d . . .
H27A H 0.321 0.3814 0.4971 0.079 Uiso 1 1 calc R . .
H27B H 0.2774 0.3538 0.4649 0.079 Uiso 1 1 calc R . .
H27C H 0.2841 0.43 0.4581 0.079 Uiso 1 1 calc R . .
C28 C 0.26828(12) 0.4819(2) 0.3529(2) 0.0404(12) Uani 1 1 d . . .
H28A H 0.2656 0.4952 0.3832 0.061 Uiso 1 1 calc R . .
H28B H 0.2431 0.4881 0.3138 0.061 Uiso 1 1 calc R . .
H28C H 0.2884 0.5091 0.3561 0.061 Uiso 1 1 calc R . .
C29 C 0.27817(11) 0.4020(2) 0.26806(17) 0.0329(11) Uani 1 1 d . . .
H29A H 0.2657 0.4456 0.2583 0.049 Uiso 1 1 calc R . .
H29B H 0.2614 0.3717 0.2349 0.049 Uiso 1 1 calc R . .
H29C H 0.3037 0.4059 0.2759 0.049 Uiso 1 1 calc R . .
C30 C 0.30676(12) 0.2569(2) 0.3181(2) 0.0396(12) Uani 1 1 d . . .
H30A H 0.333 0.2648 0.3294 0.059 Uiso 1 1 calc R . .
H30B H 0.2875 0.2578 0.2751 0.059 Uiso 1 1 calc R . .
H30C H 0.3061 0.2135 0.3328 0.059 Uiso 1 1 calc R . .
C31 C 0.17254(11) 0.09806(18) 0.26967(17) 0.0225(9) Uani 1 1 d . . .
C32 C 0.14727(11) 0.11659(18) 0.28420(17) 0.0235(9) Uani 1 1 d . . .
C33 C 0.17157(11) 0.13231(19) 0.34478(17) 0.0229(9) Uani 1 1 d . . .
C34 C 0.21136(11) 0.12351(18) 0.36789(17) 0.0256(9) Uani 1 1 d . . .
C35 C 0.21178(11) 0.10305(19) 0.32081(17) 0.0236(9) Uani 1 1 d . . .
C36 C 0.15943(12) 0.0742(2) 0.21032(17) 0.0299(10) Uani 1 1 d . . .
H36A H 0.1781 0.0892 0.2036 0.045 Uiso 1 1 calc R . .
H36B H 0.1334 0.0922 0.1795 0.045 Uiso 1 1 calc R . .
H36C H 0.1583 0.0258 0.2092 0.045 Uiso 1 1 calc R . .
C37 C 0.10344(11) 0.1158(2) 0.24374(18) 0.0316(10) Uani 1 1 d . . .
H37A H 0.094 0.0735 0.2476 0.047 Uiso 1 1 calc R . .
H37B H 0.094 0.1214 0.203 0.047 Uiso 1 1 calc R . .
H37C H 0.0935 0.1521 0.2541 0.047 Uiso 1 1 calc R . .
C38 C 0.15793(12) 0.1543(2) 0.37986(19) 0.0356(11) Uani 1 1 d . . .
H38A H 0.1346 0.1823 0.3552 0.053 Uiso 1 1 calc R . .
H38B H 0.1788 0.1796 0.4143 0.053 Uiso 1 1 calc R . .
H38C H 0.1515 0.1155 0.393 0.053 Uiso 1 1 calc R . .
C39 C 0.24612(11) 0.1323(2) 0.43219(17) 0.0322(10) Uani 1 1 d . . .
H39A H 0.2705 0.1257 0.437 0.048 Uiso 1 1 calc R . .
H39B H 0.2446 0.0997 0.4561 0.048 Uiso 1 1 calc R . .
H39C H 0.2457 0.177 0.445 0.048 Uiso 1 1 calc R . .
C40 C 0.24685(11) 0.0853(2) 0.32364(18) 0.0302(10) Uani 1 1 d . . .
H40A H 0.2473 0.0374 0.3189 0.045 Uiso 1 1 calc R . .
H40B H 0.2709 0.0989 0.3619 0.045 Uiso 1 1 calc R . .
H40C H 0.2453 0.1081 0.292 0.045 Uiso 1 1 calc R . .
C41 C -0.00044(10) 0.41067(19) -0.08567(16) 0.0203(9) Uani 1 1 d . . .
C42 C -0.00220(10) 0.36038(18) -0.05222(16) 0.0182(8) Uani 1 1 d . . .
C43 C -0.01325(10) 0.29993(19) -0.08416(17) 0.0212(9) Uani 1 1 d . . .
C44 C -0.01899(10) 0.3128(2) -0.13747(16) 0.0222(9) Uani 1 1 d . . .
C45 C -0.01090(10) 0.38111(19) -0.13864(16) 0.0210(9) Uani 1 1 d . . .
C46 C 0.00987(11) 0.48214(18) -0.06904(18) 0.0258(9) Uani 1 1 d . . .
H46A H 0.0227 0.4994 -0.0855 0.039 Uiso 1 1 calc R . .
H46B H 0.0277 0.4862 -0.026 0.039 Uiso 1 1 calc R . .
H46C H -0.0141 0.5075 -0.0848 0.039 Uiso 1 1 calc R . .
C47 C 0.00394(11) 0.3704(2) 0.00473(17) 0.0245(9) Uani 1 1 d . . .
H47A H -0.0214 0.3792 -0.0033 0.037 Uiso 1 1 calc R . .
H47B H 0.0216 0.408 0.0259 0.037 Uiso 1 1 calc R . .
H47C H 0.0156 0.3304 0.0289 0.037 Uiso 1 1 calc R . .
C48 C -0.02001(11) 0.2352(2) -0.06602(19) 0.0297(10) Uani 1 1 d . . .
H48A H -0.0031 0.2324 -0.0229 0.045 Uiso 1 1 calc R . .
H48B H -0.0138 0.1987 -0.0818 0.045 Uiso 1 1 calc R . .
H48C H -0.0475 0.2321 -0.0815 0.045 Uiso 1 1 calc R . .
C49 C -0.03332(12) 0.2638(2) -0.18698(18) 0.0369(11) Uani 1 1 d . . .
H49A H -0.062 0.2659 -0.2152 0.055 Uiso 1 1 calc R . .
H49B H -0.0253 0.2191 -0.1707 0.055 Uiso 1 1 calc R . .
H49C H -0.0219 0.275 -0.2071 0.055 Uiso 1 1 calc R . .
C50 C -0.01492(12) 0.4163(2) -0.18892(17) 0.0341(11) Uani 1 1 d . . .
H50A H -0.0029 0.3895 -0.2026 0.051 Uiso 1 1 calc R . .
H50B H -0.0017 0.4594 -0.1752 0.051 Uiso 1 1 calc R . .
H50C H -0.0428 0.423 -0.2215 0.051 Uiso 1 1 calc R . .
C51 C 0.17530(11) 0.44917(19) 0.00892(17) 0.0234(9) Uani 1 1 d . . .
C52 C 0.14145(10) 0.49008(18) -0.01810(17) 0.0220(9) Uani 1 1 d . . .
C53 C 0.11734(10) 0.47632(19) -0.07976(17) 0.0223(9) Uani 1 1 d . . .
C54 C 0.13586(10) 0.42738(18) -0.09013(16) 0.0196(8) Uani 1 1 d . . .
C55 C 0.17235(10) 0.41105(18) -0.03496(16) 0.0201(9) Uani 1 1 d . . .
C56 C 0.21001(11) 0.4501(2) 0.07349(17) 0.0299(10) Uani 1 1 d . . .
H56A H 0.2262 0.4891 0.0818 0.045 Uiso 1 1 calc R . .
H56B H 0.2257 0.41 0.0832 0.045 Uiso 1 1 calc R . .
H56C H 0.2006 0.4517 0.0973 0.045 Uiso 1 1 calc R . .
C57 C 0.13311(12) 0.54090(19) 0.01122(18) 0.0274(10) Uani 1 1 d . . .
H57A H 0.1446 0.5266 0.0514 0.041 Uiso 1 1 calc R . .
H57B H 0.1047 0.546 -0.0112 0.041 Uiso 1 1 calc R . .
H57C H 0.1447 0.5833 0.0125 0.041 Uiso 1 1 calc R . .
C58 C 0.07930(11) 0.5101(2) -0.12760(18) 0.0275(9) Uani 1 1 d . . .
H58A H 0.0849 0.5486 -0.1422 0.041 Uiso 1 1 calc R . .
H58B H 0.0657 0.5246 -0.1115 0.041 Uiso 1 1 calc R . .
H58C H 0.0626 0.479 -0.1601 0.041 Uiso 1 1 calc R . .
C59 C 0.11971(12) 0.4004(2) -0.15009(17) 0.0323(10) Uani 1 1 d . . .
H59A H 0.1122 0.4371 -0.1774 0.048 Uiso 1 1 calc R . .
H59B H 0.0966 0.373 -0.1646 0.048 Uiso 1 1 calc R . .
H59C H 0.1398 0.3734 -0.1472 0.048 Uiso 1 1 calc R . .
C60 C 0.20320(11) 0.3657(2) -0.02521(18) 0.0296(10) Uani 1 1 d . . .
H60A H 0.1912 0.3337 -0.0576 0.044 Uiso 1 1 calc R . .
H60B H 0.2156 0.3421 0.0122 0.044 Uiso 1 1 calc R . .
H60C H 0.2231 0.3915 -0.0238 0.044 Uiso 1 1 calc R . .
C61 C 0.12296(11) 0.12506(19) -0.02383(17) 0.0244(9) Uani 1 1 d . . .
C62 C 0.14688(11) 0.15748(19) -0.03587(17) 0.0259(9) Uani 1 1 d . . .
C63 C 0.12226(11) 0.17866(19) -0.09513(17) 0.0230(9) Uani 1 1 d . . .
C64 C 0.08320(11) 0.16081(18) -0.11983(17) 0.0237(9) Uani 1 1 d . . .
C65 C 0.08393(11) 0.12710(18) -0.07485(16) 0.0215(9) Uani 1 1 d . . .
C66 C 0.13754(13) 0.0907(2) 0.03221(18) 0.0333(10) Uani 1 1 d . . .
H66A H 0.1161 0.0867 0.0353 0.05 Uiso 1 1 calc R . .
H66B H 0.159 0.1164 0.0657 0.05 Uiso 1 1 calc R . .
H66C H 0.1471 0.0465 0.0325 0.05 Uiso 1 1 calc R . .
C67 C 0.19120(11) 0.1637(2) 0.00665(19) 0.0366(11) Uani 1 1 d . . .
H67A H 0.2032 0.1219 0.0077 0.055 Uiso 1 1 calc R . .
H67B H 0.1993 0.1739 0.0461 0.055 Uiso 1 1 calc R . .
H67C H 0.1997 0.1993 -0.0065 0.055 Uiso 1 1 calc R . .
C68 C 0.13494(13) 0.2145(2) -0.1273(2) 0.0344(11) Uani 1 1 d . . .
H68A H 0.1635 0.2203 -0.1009 0.052 Uiso 1 1 calc R . .
H68B H 0.1222 0.258 -0.1402 0.052 Uiso 1 1 calc R . .
H68C H 0.1273 0.1886 -0.1618 0.052 Uiso 1 1 calc R . .
C69 C 0.04786(12) 0.1729(2) -0.18270(17) 0.0345(11) Uani 1 1 d . . .
H69A H 0.047 0.2197 -0.1925 0.052 Uiso 1 1 calc R . .
H69B H 0.0239 0.1617 -0.1873 0.052 Uiso 1 1 calc R . .
H69C H 0.0497 0.1453 -0.2092 0.052 Uiso 1 1 calc R . .
C70 C 0.04925(12) 0.0984(2) -0.0823(2) 0.0360(11) Uani 1 1 d . . .
H70A H 0.0475 0.051 -0.0909 0.054 Uiso 1 1 calc R . .
H70B H 0.0254 0.1206 -0.115 0.054 Uiso 1 1 calc R . .
H70C H 0.052 0.1046 -0.046 0.054 Uiso 1 1 calc R . .
C301 C 0.14703(10) 0.44387(18) 0.13923(15) 0.0165(8) Uani 1 1 d . . .
C302 C 0.10724(10) 0.45985(19) 0.11043(16) 0.0184(8) Uani 1 1 d . . .
H302 H 0.088 0.4258 0.0914 0.022 Uiso 1 1 calc R . .
C303 C 0.09551(10) 0.52470(18) 0.10930(16) 0.0187(8) Uani 1 1 d . . .
H303 H 0.0684 0.5335 0.089 0.022 Uiso 1 1 calc R . .
C304 C 0.12196(10) 0.57659(18) 0.13669(16) 0.0195(8) Uani 1 1 d . . .
C305 C 0.16156(10) 0.56074(18) 0.16541(16) 0.0197(8) Uani 1 1 d . . .
H305 H 0.1807 0.5949 0.1845 0.024 Uiso 1 1 calc R . .
C306 C 0.17343(10) 0.49695(18) 0.16663(16) 0.0195(8) Uani 1 1 d . . .
H306 H 0.2006 0.4886 0.1869 0.023 Uiso 1 1 calc R . .
C307 C 0.10886(11) 0.64582(19) 0.13630(18) 0.0288(10) Uani 1 1 d . . .
H30D H 0.0882 0.6441 0.1412 0.043 Uiso 1 1 calc R . .
H30E H 0.0987 0.6672 0.0987 0.043 Uiso 1 1 calc R . .
H30F H 0.1312 0.6712 0.1687 0.043 Uiso 1 1 calc R . .
C401 C 0.20644(10) 0.22753(18) 0.14941(15) 0.0177(8) Uani 1 1 d . . .
C402 C 0.22658(10) 0.16696(18) 0.17060(16) 0.0199(8) Uani 1 1 d . . .
H402 H 0.2148 0.1312 0.1762 0.024 Uiso 1 1 calc R . .
C403 C 0.26293(10) 0.15762(19) 0.18350(16) 0.0222(9) Uani 1 1 d . . .
H403 H 0.2753 0.1157 0.1974 0.027 Uiso 1 1 calc R . .
C404 C 0.28174(11) 0.2078(2) 0.17668(17) 0.0240(9) Uani 1 1 d . . .
C405 C 0.26244(10) 0.26864(19) 0.15593(16) 0.0227(9) Uani 1 1 d . . .
H405 H 0.2745 0.3039 0.1503 0.027 Uiso 1 1 calc R . .
C406 C 0.22609(10) 0.27860(19) 0.14337(16) 0.0192(8) Uani 1 1 d . . .
H406 H 0.2141 0.321 0.1303 0.023 Uiso 1 1 calc R . .
C407 C 0.32186(12) 0.1984(2) 0.1911(2) 0.0372(11) Uani 1 1 d . . .
H40D H 0.3331 0.1563 0.2118 0.056 Uiso 1 1 calc R . .
H40E H 0.3392 0.2348 0.2162 0.056 Uiso 1 1 calc R . .
H40F H 0.3192 0.1979 0.1545 0.056 Uiso 1 1 calc R . .
C501 C 0.07481(9) 0.22913(18) 0.10230(15) 0.0172(8) Uani 1 1 d . . .
C502 C 0.08000(10) 0.16953(18) 0.08393(15) 0.0195(8) Uani 1 1 d . . .
H502 H 0.0993 0.1669 0.0777 0.023 Uiso 1 1 calc R . .
C503 C 0.05813(10) 0.11366(19) 0.07427(17) 0.0250(9) Uani 1 1 d . . .
H503 H 0.063 0.074 0.0619 0.03 Uiso 1 1 calc R . .
C504 C 0.02912(11) 0.1142(2) 0.08232(18) 0.0289(10) Uani 1 1 d . . .
C505 C 0.02422(10) 0.1728(2) 0.10150(18) 0.0302(10) Uani 1 1 d . . .
H505 H 0.0052 0.1747 0.1084 0.036 Uiso 1 1 calc R . .
C506 C 0.04605(10) 0.2301(2) 0.11143(16) 0.0227(9) Uani 1 1 d . . .
H506 H 0.0414 0.2696 0.1243 0.027 Uiso 1 1 calc R . .
C507 C 0.00558(12) 0.0532(2) 0.0733(2) 0.0456(13) Uani 1 1 d . . .
H50D H -0.008 0.0604 0.0906 0.068 Uiso 1 1 calc R . .
H50E H 0.0233 0.0152 0.0923 0.068 Uiso 1 1 calc R . .
H50F H -0.0138 0.0445 0.031 0.068 Uiso 1 1 calc R . .
N1 N 0.20592(8) 0.28847(15) 0.35066(12) 0.0183(7) Uani 1 1 d . . .
N2 N 0.07784(8) 0.31892(15) -0.09090(12) 0.0167(7) Uani 1 1 d . . .
N3 N 0.15823(8) 0.37962(14) 0.13863(13) 0.0169(7) Uani 1 1 d . . .
H3 H 0.1829 0.3819 0.1474 0.02 Uiso 1 1 calc R . .
N4 N 0.16950(8) 0.23830(15) 0.13545(13) 0.0173(7) Uani 1 1 d . . .
H4 H 0.1578 0.1972 0.1291 0.021 Uiso 1 1 calc R . .
N5 N 0.09750(8) 0.28491(15) 0.11227(13) 0.0181(7) Uani 1 1 d . . .
H5 H 0.0836 0.3223 0.1089 0.022 Uiso 1 1 calc R . .
N12 N 0.18862(8) 0.37773(15) 0.27002(13) 0.0184(7) Uani 1 1 d . . .
H12 H 0.1905 0.4227 0.2652 0.022 Uiso 1 1 calc R . .
N13 N 0.13824(8) 0.26492(15) 0.24696(13) 0.0192(7) Uani 1 1 d . . .
H13 H 0.1131 0.2492 0.23 0.023 Uiso 1 1 calc R . .
N23 N 0.21475(8) 0.24301(15) 0.27219(13) 0.0194(7) Uani 1 1 d . . .
N45 N 0.08975(8) 0.39181(15) -0.00471(13) 0.0193(7) Uani 1 1 d . . .
H45 H 0.085 0.4337 0.003 0.023 Uiso 1 1 calc R . .
N46 N 0.07240(8) 0.24917(15) -0.01816(13) 0.0199(7) Uani 1 1 d . . .
H46 H 0.0582 0.2146 -0.0179 0.024 Uiso 1 1 calc R . .
N56 N 0.14710(8) 0.29729(15) 0.01088(13) 0.0204(7) Uani 1 1 d . . .
H56 H 0.173 0.2882 0.0266 0.024 Uiso 1 1 calc R . .
Mg1 Mg 0.15967(3) 0.29767(6) 0.19097(5) 0.0171(3) Uani 1 1 d . . .
Mg2 Mg 0.12453(3) 0.30610(6) 0.06951(5) 0.0163(3) Uani 1 1 d . . .
Ti1 Ti 0.159918(18) 0.34186(3) 0.29665(3) 0.01841(17) Uani 1 1 d . . .
Ti2 Ti 0.233282(18) 0.32126(3) 0.32135(3) 0.01816(17) Uani 1 1 d . . .
Ti3 Ti 0.185076(18) 0.21280(3) 0.29940(3) 0.01936(17) Uani 1 1 d . . .
Ti4 Ti 0.048672(18) 0.33142(3) -0.06047(3) 0.01746(17) Uani 1 1 d . . .
Ti5 Ti 0.120162(18) 0.37637(3) -0.03277(3) 0.01801(17) Uani 1 1 d . . .
Ti6 Ti 0.103418(18) 0.23997(3) -0.04580(3) 0.01866(17) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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
8 -1 -4 0.14
9 3 2 0.235
-5 0 1 0.097
10 -17 16 0.35
-6 12 -11 0.299
-5 0 -1 0.213
-4 -2 1 0.104
4 2 -1 0.221
-4 -1 6 0.422
12 1 -9 0.141
1 1 0 0.222
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
C12 C11 C15 107.0(3) . . ?
C12 C11 C16 125.4(4) . . ?
C15 C11 C16 127.5(4) . . ?
C12 C11 Ti1 73.0(2) . . ?
C15 C11 Ti1 71.9(2) . . ?
C16 C11 Ti1 124.0(3) . . ?
C13 C12 C11 108.6(3) . . ?
C13 C12 C17 126.6(4) . . ?
C11 C12 C17 124.8(4) . . ?
C13 C12 Ti1 72.1(2) . . ?
C11 C12 Ti1 72.6(2) . . ?
C17 C12 Ti1 123.5(3) . . ?
C12 C13 C14 108.3(3) . . ?
C12 C13 C18 125.3(4) . . ?
C14 C13 C18 126.4(4) . . ?
C12 C13 Ti1 73.8(2) . . ?
C14 C13 Ti1 72.4(2) . . ?
C18 C13 Ti1 121.0(2) . . ?
C15 C14 C13 107.9(3) . . ?
C15 C14 C19 124.4(3) . . ?
C13 C14 C19 127.7(4) . . ?
C15 C14 Ti1 72.9(2) . . ?
C13 C14 Ti1 73.0(2) . . ?
C19 C14 Ti1 121.2(2) . . ?
C14 C15 C11 108.2(3) . . ?
C14 C15 C20 124.8(3) . . ?
C11 C15 C20 126.8(4) . . ?
C14 C15 Ti1 72.5(2) . . ?
C11 C15 Ti1 73.4(2) . . ?
C20 C15 Ti1 123.1(3) . . ?
C25 C21 C22 107.4(3) . . ?
C25 C21 C26 126.4(4) . . ?
C22 C21 C26 126.2(4) . . ?
C25 C21 Ti2 73.7(2) . . ?
C22 C21 Ti2 72.8(2) . . ?
C26 C21 Ti2 119.8(3) . . ?
C23 C22 C21 108.5(3) . . ?
C23 C22 C27 127.0(4) . . ?
C21 C22 C27 124.5(4) . . ?
C23 C22 Ti2 73.7(2) . . ?
C21 C22 Ti2 72.3(2) . . ?
C27 C22 Ti2 121.8(3) . . ?
C22 C23 C24 108.2(3) . . ?
C22 C23 C28 128.7(4) . . ?
C24 C23 C28 122.9(4) . . ?
C22 C23 Ti2 72.3(2) . . ?
C24 C23 Ti2 73.7(2) . . ?
C28 C23 Ti2 122.8(2) . . ?
C23 C24 C25 108.0(3) . . ?
C23 C24 C29 127.4(4) . . ?
C25 C24 C29 124.4(4) . . ?
C23 C24 Ti2 72.2(2) . . ?
C25 C24 Ti2 72.1(2) . . ?
C29 C24 Ti2 124.5(2) . . ?
C24 C25 C21 107.9(3) . . ?
C24 C25 C30 126.1(4) . . ?
C21 C25 C30 125.9(4) . . ?
C24 C25 Ti2 73.7(2) . . ?
C21 C25 Ti2 71.9(2) . . ?
C30 C25 Ti2 123.0(3) . . ?
C35 C31 C32 108.6(3) . . ?
C35 C31 C36 125.7(4) . . ?
C32 C31 C36 125.7(3) . . ?
C35 C31 Ti3 72.3(2) . . ?
C32 C31 Ti3 72.0(2) . . ?
C36 C31 Ti3 123.7(3) . . ?
C33 C32 C31 106.9(3) . . ?
C33 C32 C37 126.5(4) . . ?
C31 C32 C37 126.5(4) . . ?
C33 C32 Ti3 71.4(2) . . ?
C31 C32 Ti3 73.4(2) . . ?
C37 C32 Ti3 122.9(3) . . ?
C32 C33 C34 109.0(3) . . ?
C32 C33 C38 126.0(4) . . ?
C34 C33 C38 125.0(4) . . ?
C32 C33 Ti3 74.1(2) . . ?
C34 C33 Ti3 73.4(2) . . ?
C38 C33 Ti3 119.2(3) . . ?
C33 C34 C35 107.5(3) . . ?
C33 C34 C39 124.6(4) . . ?
C35 C34 C39 127.8(4) . . ?
C33 C34 Ti3 71.8(2) . . ?
C35 C34 Ti3 73.4(2) . . ?
C39 C34 Ti3 122.2(3) . . ?
C31 C35 C34 107.9(3) . . ?
C31 C35 C40 124.4(4) . . ?
C34 C35 C40 127.6(4) . . ?
C31 C35 Ti3 73.6(2) . . ?
C34 C35 Ti3 72.1(2) . . ?
C40 C35 Ti3 122.8(3) . . ?
C45 C41 C42 107.6(3) . . ?
C45 C41 C46 125.6(4) . . ?
C42 C41 C46 126.7(3) . . ?
C45 C41 Ti4 71.8(2) . . ?
C42 C41 Ti4 73.6(2) . . ?
C46 C41 Ti4 121.0(2) . . ?
C43 C42 C41 108.3(3) . . ?
C43 C42 C47 125.7(3) . . ?
C41 C42 C47 125.9(3) . . ?
C43 C42 Ti4 72.3(2) . . ?
C41 C42 Ti4 71.7(2) . . ?
C47 C42 Ti4 124.7(2) . . ?
C44 C43 C42 107.8(3) . . ?
C44 C43 C48 126.2(4) . . ?
C42 C43 C48 125.9(4) . . ?
C44 C43 Ti4 72.0(2) . . ?
C42 C43 Ti4 73.2(2) . . ?
C48 C43 Ti4 123.3(2) . . ?
C43 C44 C45 108.6(3) . . ?
C43 C44 C49 126.3(4) . . ?
C45 C44 C49 125.1(4) . . ?
C43 C44 Ti4 73.6(2) . . ?
C45 C44 Ti4 72.0(2) . . ?
C49 C44 Ti4 122.7(3) . . ?
C41 C45 C44 107.7(3) . . ?
C41 C45 C50 126.3(4) . . ?
C44 C45 C50 125.9(4) . . ?
C41 C45 Ti4 73.3(2) . . ?
C44 C45 Ti4 72.9(2) . . ?
C50 C45 Ti4 121.9(2) . . ?
C55 C51 C52 109.0(3) . . ?
C55 C51 C56 125.6(3) . . ?
C52 C51 C56 125.3(4) . . ?
C55 C51 Ti5 72.3(2) . . ?
C52 C51 Ti5 73.4(2) . . ?
C56 C51 Ti5 123.8(3) . . ?
C51 C52 C53 106.9(3) . . ?
C51 C52 C57 127.3(4) . . ?
C53 C52 C57 125.7(3) . . ?
C51 C52 Ti5 72.2(2) . . ?
C53 C52 Ti5 71.7(2) . . ?
C57 C52 Ti5 123.7(2) . . ?
C54 C53 C52 108.6(3) . . ?
C54 C53 C58 124.3(3) . . ?
C52 C53 C58 127.0(4) . . ?
C54 C53 Ti5 71.5(2) . . ?
C52 C53 Ti5 73.7(2) . . ?
C58 C53 Ti5 123.2(2) . . ?
C53 C54 C55 108.0(3) . . ?
C53 C54 C59 124.5(3) . . ?
C55 C54 C59 127.5(3) . . ?
C53 C54 Ti5 74.0(2) . . ?
C55 C54 Ti5 73.5(2) . . ?
C59 C54 Ti5 120.3(3) . . ?
C51 C55 C54 107.5(3) . . ?
C51 C55 C60 125.5(3) . . ?
C54 C55 C60 126.9(3) . . ?
C51 C55 Ti5 73.4(2) . . ?
C54 C55 Ti5 71.38(19) . . ?
C60 C55 Ti5 123.8(3) . . ?
C65 C61 C62 108.4(3) . . ?
C65 C61 C66 125.9(4) . . ?
C62 C61 C66 125.5(4) . . ?
C65 C61 Ti6 72.2(2) . . ?
C62 C61 Ti6 71.5(2) . . ?
C66 C61 Ti6 125.4(3) . . ?
C63 C62 C61 107.8(3) . . ?
C63 C62 C67 126.5(4) . . ?
C61 C62 C67 125.6(4) . . ?
C63 C62 Ti6 71.6(2) . . ?
C61 C62 Ti6 74.0(2) . . ?
C67 C62 Ti6 123.1(3) . . ?
C64 C63 C62 108.4(3) . . ?
C64 C63 C68 125.2(4) . . ?
C62 C63 C68 126.4(4) . . ?
C64 C63 Ti6 72.5(2) . . ?
C62 C63 Ti6 73.8(2) . . ?
C68 C63 Ti6 119.6(3) . . ?
C63 C64 C65 107.5(3) . . ?
C63 C64 C69 125.5(4) . . ?
C65 C64 C69 127.0(4) . . ?
C63 C64 Ti6 72.6(2) . . ?
C65 C64 Ti6 73.9(2) . . ?
C69 C64 Ti6 120.9(3) . . ?
C61 C65 C64 107.8(3) . . ?
C61 C65 C70 126.6(4) . . ?
C64 C65 C70 125.5(3) . . ?
C61 C65 Ti6 73.9(2) . . ?
C64 C65 Ti6 70.9(2) . . ?
C70 C65 Ti6 121.9(3) . . ?
N3 C301 C306 123.6(3) . . ?
N3 C301 C302 120.8(3) . . ?
C306 C301 C302 115.5(3) . . ?
C303 C302 C301 121.3(3) . . ?
C304 C303 C302 122.5(3) . . ?
C303 C304 C305 116.3(3) . . ?
C303 C304 C307 121.7(3) . . ?
C305 C304 C307 122.1(3) . . ?
C306 C305 C304 121.7(3) . . ?
C305 C306 C301 122.7(3) . . ?
N4 C401 C402 123.5(3) . . ?
N4 C401 C406 120.7(3) . . ?
C402 C401 C406 115.7(3) . . ?
C403 C402 C401 122.2(3) . . ?
C402 C403 C404 121.6(3) . . ?
C403 C404 C405 117.4(3) . . ?
C403 C404 C407 122.2(4) . . ?
C405 C404 C407 120.5(4) . . ?
C406 C405 C404 121.4(4) . . ?
C405 C406 C401 121.7(3) . . ?
C502 C501 N5 121.6(3) . . ?
C502 C501 C506 116.3(3) . . ?
N5 C501 C506 122.0(3) . . ?
C503 C502 C501 122.6(3) . . ?
C502 C503 C504 121.7(4) . . ?
C505 C504 C503 116.2(4) . . ?
C505 C504 C507 121.5(4) . . ?
C503 C504 C507 122.3(4) . . ?
C504 C505 C506 123.0(4) . . ?
C505 C506 C501 120.2(4) . . ?
Ti3 N1 Ti2 93.79(13) . . ?
Ti3 N1 Ti1 93.42(12) . . ?
Ti2 N1 Ti1 93.29(13) . . ?
Ti6 N2 Ti5 93.86(12) . . ?
Ti6 N2 Ti4 93.95(13) . . ?
Ti5 N2 Ti4 93.56(13) . . ?
C301 N3 Mg2 127.3(2) . . ?
C301 N3 Mg1 124.1(2) . . ?
Mg2 N3 Mg1 80.34(11) . . ?
C401 N4 Mg2 126.9(2) . . ?
C401 N4 Mg1 123.7(2) . . ?
Mg2 N4 Mg1 79.92(10) . . ?
C501 N5 Mg2 125.8(2) . . ?
C501 N5 Mg1 123.9(2) . . ?
Mg2 N5 Mg1 79.86(10) . . ?
Ti2 N12 Ti1 93.17(13) . . ?
Ti2 N12 Mg1 91.31(12) . . ?
Ti1 N12 Mg1 91.66(12) . . ?
Ti1 N13 Ti3 93.46(13) . . ?
Ti1 N13 Mg1 93.49(12) . . ?
Ti3 N13 Mg1 91.60(11) . . ?
Ti2 N23 Ti3 92.62(13) . . ?
Ti2 N23 Mg1 93.17(12) . . ?
Ti3 N23 Mg1 91.86(11) . . ?
Ti4 N45 Ti5 93.66(14) . . ?
Ti4 N45 Mg2 92.17(12) . . ?
Ti5 N45 Mg2 92.07(12) . . ?
Ti6 N46 Ti4 93.36(13) . . ?
Ti6 N46 Mg2 92.09(12) . . ?
Ti4 N46 Mg2 92.44(12) . . ?
Ti5 N56 Ti6 93.44(13) . . ?
Ti5 N56 Mg2 93.01(12) . . ?
Ti6 N56 Mg2 91.81(12) . . ?
N3 Mg1 N5 83.10(11) . . ?
N3 Mg1 N4 81.96(12) . . ?
N5 Mg1 N4 81.23(11) . . ?
N3 Mg1 N23 128.22(11) . . ?
N5 Mg1 N23 144.29(12) . . ?
N4 Mg1 N23 86.44(11) . . ?
N3 Mg1 N13 143.47(11) . . ?
N5 Mg1 N13 86.04(11) . . ?
N4 Mg1 N13 130.54(12) . . ?
N23 Mg1 N13 76.85(11) . . ?
N3 Mg1 N12 85.31(11) . . ?
N5 Mg1 N12 129.86(11) . . ?
N4 Mg1 N12 144.53(11) . . ?
N23 Mg1 N12 75.83(11) . . ?
N13 Mg1 N12 75.29(11) . . ?
N3 Mg1 Mg2 49.31(8) . . ?
N5 Mg1 Mg2 49.39(8) . . ?
N4 Mg1 Mg2 49.25(8) . . ?
N23 Mg1 Mg2 134.93(9) . . ?
N13 Mg1 Mg2 135.15(9) . . ?
N12 Mg1 Mg2 133.97(9) . . ?
N3 Mg1 Ti3 160.02(9) . . ?
N5 Mg1 Ti3 115.00(9) . . ?
N4 Mg1 Ti3 108.10(9) . . ?
N23 Mg1 Ti3 38.94(7) . . ?
N13 Mg1 Ti3 38.49(7) . . ?
N12 Mg1 Ti3 76.57(8) . . ?
Mg2 Mg1 Ti3 149.45(5) . . ?
N3 Mg1 Ti2 106.55(9) . . ?
N5 Mg1 Ti2 160.79(9) . . ?
N4 Mg1 Ti2 116.09(8) . . ?
N23 Mg1 Ti2 38.20(8) . . ?
N13 Mg1 Ti2 76.35(8) . . ?
N12 Mg1 Ti2 38.01(7) . . ?
Mg2 Mg1 Ti2 148.46(5) . . ?
Ti3 Mg1 Ti2 53.65(3) . . ?
N3 Mg1 Ti1 114.88(9) . . ?
N5 Mg1 Ti1 107.78(9) . . ?
N4 Mg1 Ti1 161.31(9) . . ?
N23 Mg1 Ti1 76.76(8) . . ?
N13 Mg1 Ti1 37.59(8) . . ?
N12 Mg1 Ti1 38.08(7) . . ?
Mg2 Mg1 Ti1 148.28(5) . . ?
Ti3 Mg1 Ti1 53.37(3) . . ?
Ti2 Mg1 Ti1 53.21(3) . . ?
N3 Mg2 N4 83.91(11) . . ?
N3 Mg2 N5 84.92(12) . . ?
N4 Mg2 N5 83.38(11) . . ?
N3 Mg2 N56 110.94(11) . . ?
N4 Mg2 N56 92.06(11) . . ?
N5 Mg2 N56 163.02(12) . . ?
N3 Mg2 N46 163.03(11) . . ?
N4 Mg2 N46 111.98(12) . . ?
N5 Mg2 N46 90.87(11) . . ?
N56 Mg2 N46 75.63(11) . . ?
N3 Mg2 N45 91.27(11) . . ?
N4 Mg2 N45 163.34(11) . . ?
N5 Mg2 N45 112.14(11) . . ?
N56 Mg2 N45 74.75(11) . . ?
N46 Mg2 N45 75.09(11) . . ?
N3 Mg2 Mg1 50.35(8) . . ?
N4 Mg2 Mg1 50.83(8) . . ?
N5 Mg2 Mg1 50.75(8) . . ?
N56 Mg2 Mg1 135.51(9) . . ?
N46 Mg2 Mg1 135.55(9) . . ?
N45 Mg2 Mg1 134.63(9) . . ?
N3 Mg2 Ti6 148.58(9) . . ?
N4 Mg2 Ti6 100.31(9) . . ?
N5 Mg2 Ti6 126.43(9) . . ?
N56 Mg2 Ti6 38.32(7) . . ?
N46 Mg2 Ti6 37.87(7) . . ?
N45 Mg2 Ti6 75.77(8) . . ?
Mg1 Mg2 Ti6 149.59(5) . . ?
N3 Mg2 Ti5 99.58(9) . . ?
N4 Mg2 Ti5 127.47(9) . . ?
N5 Mg2 Ti5 149.03(9) . . ?
N56 Mg2 Ti5 37.50(7) . . ?
N46 Mg2 Ti5 75.90(8) . . ?
N45 Mg2 Ti5 37.70(7) . . ?
Mg1 Mg2 Ti5 148.54(5) . . ?
Ti6 Mg2 Ti5 53.19(3) . . ?
N3 Mg2 Ti4 126.80(9) . . ?
N4 Mg2 Ti4 149.21(9) . . ?
N5 Mg2 Ti4 99.92(8) . . ?
N56 Mg2 Ti4 75.84(8) . . ?
N46 Mg2 Ti4 37.92(7) . . ?
N45 Mg2 Ti4 37.66(7) . . ?
Mg1 Mg2 Ti4 148.63(5) . . ?
Ti6 Mg2 Ti4 53.13(3) . . ?
Ti5 Mg2 Ti4 52.99(3) . . ?
N13 Ti1 N1 86.49(12) . . ?
N13 Ti1 N12 98.60(13) . . ?
N1 Ti1 N12 86.44(13) . . ?
N13 Ti1 C14 152.64(12) . . ?
N1 Ti1 C14 108.00(13) . . ?
N12 Ti1 C14 105.20(13) . . ?
N13 Ti1 C13 133.72(13) . . ?
N1 Ti1 C13 139.52(13) . . ?
N12 Ti1 C13 90.73(13) . . ?
C14 Ti1 C13 34.65(12) . . ?
N13 Ti1 C15 121.08(13) . . ?
N1 Ti1 C15 102.00(13) . . ?
N12 Ti1 C15 139.62(14) . . ?
C14 Ti1 C15 34.53(13) . . ?
C13 Ti1 C15 57.38(13) . . ?
N13 Ti1 C11 95.08(13) . . ?
N1 Ti1 C11 126.61(13) . . ?
N12 Ti1 C11 144.98(13) . . ?
C14 Ti1 C11 57.60(13) . . ?
C13 Ti1 C11 57.32(13) . . ?
C15 Ti1 C11 34.75(12) . . ?
N13 Ti1 C12 101.91(13) . . ?
N1 Ti1 C12 159.06(13) . . ?
N12 Ti1 C12 110.80(13) . . ?
C14 Ti1 C12 57.12(13) . . ?
C13 Ti1 C12 34.08(13) . . ?
C15 Ti1 C12 57.20(13) . . ?
C11 Ti1 C12 34.43(13) . . ?
N13 Ti1 Ti3 43.41(9) . . ?
N1 Ti1 Ti3 43.12(9) . . ?
N12 Ti1 Ti3 91.87(9) . . ?
C14 Ti1 Ti3 146.19(10) . . ?
C13 Ti1 Ti3 176.47(9) . . ?
C15 Ti1 Ti3 121.28(10) . . ?
C11 Ti1 Ti3 119.53(10) . . ?
C12 Ti1 Ti3 142.43(10) . . ?
N13 Ti1 Ti2 91.74(9) . . ?
N1 Ti1 Ti2 43.29(9) . . ?
N12 Ti1 Ti2 43.21(9) . . ?
C14 Ti1 Ti2 114.83(9) . . ?
C13 Ti1 Ti2 123.36(10) . . ?
C15 Ti1 Ti2 133.21(9) . . ?
C11 Ti1 Ti2 167.45(10) . . ?
C12 Ti1 Ti2 152.85(10) . . ?
Ti3 Ti1 Ti2 60.09(2) . . ?
N13 Ti1 Mg1 48.92(9) . . ?
N1 Ti1 Mg1 90.77(9) . . ?
N12 Ti1 Mg1 50.26(9) . . ?
C14 Ti1 Mg1 149.01(10) . . ?
C13 Ti1 Mg1 117.70(10) . . ?
C15 Ti1 Mg1 163.70(9) . . ?
C11 Ti1 Mg1 128.94(10) . . ?
C12 Ti1 Mg1 109.27(10) . . ?
Ti3 Ti1 Mg1 62.55(3) . . ?
Ti2 Ti1 Mg1 63.06(3) . . ?
N12 Ti2 N1 86.98(13) . . ?
N12 Ti2 N23 98.75(13) . . ?
N1 Ti2 N23 86.84(13) . . ?
N12 Ti2 C21 151.44(14) . . ?
N1 Ti2 C21 106.82(13) . . ?
N23 Ti2 C21 106.72(14) . . ?
N12 Ti2 C22 118.81(14) . . ?
N1 Ti2 C22 102.19(13) . . ?
N23 Ti2 C22 141.54(13) . . ?
C21 Ti2 C22 34.83(14) . . ?
N12 Ti2 C23 94.38(13) . . ?
N1 Ti2 C23 127.24(13) . . ?
N23 Ti2 C23 144.13(13) . . ?
C21 Ti2 C23 57.26(13) . . ?
C22 Ti2 C23 33.96(13) . . ?
N12 Ti2 C25 134.73(14) . . ?
N1 Ti2 C25 137.86(13) . . ?
N23 Ti2 C25 91.15(13) . . ?
C21 Ti2 C25 34.47(13) . . ?
C22 Ti2 C25 57.17(13) . . ?
C23 Ti2 C25 56.97(13) . . ?
N12 Ti2 C24 102.25(13) . . ?
N1 Ti2 C24 158.74(13) . . ?
N23 Ti2 C24 110.19(13) . . ?
C21 Ti2 C24 57.03(13) . . ?
C22 Ti2 C24 56.57(13) . . ?
C23 Ti2 C24 34.05(13) . . ?
C25 Ti2 C24 34.21(13) . . ?
N12 Ti2 Ti1 43.62(9) . . ?
N1 Ti2 Ti1 43.42(9) . . ?
N23 Ti2 Ti1 92.06(9) . . ?
C21 Ti2 Ti1 144.73(11) . . ?
C22 Ti2 Ti1 120.24(10) . . ?
C23 Ti2 Ti1 119.66(9) . . ?
C25 Ti2 Ti1 176.63(10) . . ?
C24 Ti2 Ti1 143.05(9) . . ?
N12 Ti2 Ti3 92.03(9) . . ?
N1 Ti2 Ti3 43.00(9) . . ?
N23 Ti2 Ti3 43.90(9) . . ?
C21 Ti2 Ti3 115.26(10) . . ?
C22 Ti2 Ti3 134.43(11) . . ?
C23 Ti2 Ti3 168.01(10) . . ?
C25 Ti2 Ti3 123.35(10) . . ?
C24 Ti2 Ti3 152.73(10) . . ?
Ti1 Ti2 Ti3 59.91(3) . . ?
N12 Ti2 Mg1 50.68(9) . . ?
N1 Ti2 Mg1 91.41(9) . . ?
N23 Ti2 Mg1 48.64(9) . . ?
C21 Ti2 Mg1 149.29(11) . . ?
C22 Ti2 Mg1 162.76(11) . . ?
C23 Ti2 Mg1 128.80(10) . . ?
C25 Ti2 Mg1 118.01(10) . . ?
C24 Ti2 Mg1 109.30(9) . . ?
Ti1 Ti2 Mg1 63.73(3) . . ?
Ti3 Ti2 Mg1 62.75(3) . . ?
N1 Ti3 N13 86.55(13) . . ?
N1 Ti3 N23 86.62(13) . . ?
N13 Ti3 N23 98.27(13) . . ?
N1 Ti3 C33 106.56(13) . . ?
N13 Ti3 C33 108.31(13) . . ?
N23 Ti3 C33 150.74(13) . . ?
N1 Ti3 C34 102.01(13) . . ?
N13 Ti3 C34 143.10(13) . . ?
N23 Ti3 C34 117.85(13) . . ?
C33 Ti3 C34 34.80(13) . . ?
N1 Ti3 C32 137.19(14) . . ?
N13 Ti3 C32 91.80(13) . . ?
N23 Ti3 C32 135.72(14) . . ?
C33 Ti3 C32 34.47(13) . . ?
C34 Ti3 C32 57.61(13) . . ?
N1 Ti3 C35 127.79(13) . . ?
N13 Ti3 C35 144.32(13) . . ?
N23 Ti3 C35 93.70(13) . . ?
C33 Ti3 C35 57.46(13) . . ?
C34 Ti3 C35 34.52(13) . . ?
C32 Ti3 C35 57.45(13) . . ?
N1 Ti3 C31 158.96(13) . . ?
N13 Ti3 C31 110.28(13) . . ?
N23 Ti3 C31 102.70(13) . . ?
C33 Ti3 C31 57.02(13) . . ?
C34 Ti3 C31 56.95(13) . . ?
C32 Ti3 C31 34.52(13) . . ?
C35 Ti3 C31 34.06(13) . . ?
N1 Ti3 Ti1 43.46(9) . . ?
N13 Ti3 Ti1 43.13(9) . . ?
N23 Ti3 Ti1 91.81(9) . . ?
C33 Ti3 Ti1 115.88(10) . . ?
C34 Ti3 Ti1 135.14(10) . . ?
C32 Ti3 Ti1 122.84(10) . . ?
C35 Ti3 Ti1 169.33(10) . . ?
C31 Ti3 Ti1 152.03(9) . . ?
N1 Ti3 Ti2 43.21(9) . . ?
N13 Ti3 Ti2 91.45(9) . . ?
N23 Ti3 Ti2 43.48(9) . . ?
C33 Ti3 Ti2 143.88(10) . . ?
C34 Ti3 Ti2 119.41(10) . . ?
C32 Ti3 Ti2 176.75(10) . . ?
C35 Ti3 Ti2 119.44(10) . . ?
C31 Ti3 Ti2 143.46(10) . . ?
Ti1 Ti3 Ti2 60.00(3) . . ?
N1 Ti3 Mg1 92.27(9) . . ?
N13 Ti3 Mg1 49.92(9) . . ?
N23 Ti3 Mg1 49.20(9) . . ?
C33 Ti3 Mg1 151.02(10) . . ?
C34 Ti3 Mg1 160.52(11) . . ?
C32 Ti3 Mg1 118.67(10) . . ?
C35 Ti3 Mg1 126.09(10) . . ?
C31 Ti3 Mg1 108.15(10) . . ?
Ti1 Ti3 Mg1 64.08(3) . . ?
Ti2 Ti3 Mg1 63.60(3) . . ?
N45 Ti4 N2 86.42(12) . . ?
N45 Ti4 N46 99.07(13) . . ?
N2 Ti4 N46 86.01(13) . . ?
N45 Ti4 C45 115.58(13) . . ?
N2 Ti4 C45 104.79(13) . . ?
N46 Ti4 C45 143.99(13) . . ?
N45 Ti4 C44 148.60(13) . . ?
N2 Ti4 C44 108.96(13) . . ?
N46 Ti4 C44 108.93(13) . . ?
C45 Ti4 C44 35.07(13) . . ?
N45 Ti4 C41 91.17(13) . . ?
N2 Ti4 C41 130.53(13) . . ?
N46 Ti4 C41 142.78(13) . . ?
C45 Ti4 C41 34.88(12) . . ?
C44 Ti4 C41 57.87(13) . . ?
N45 Ti4 C43 134.51(13) . . ?
N2 Ti4 C43 138.72(13) . . ?
N46 Ti4 C43 91.14(13) . . ?
C45 Ti4 C43 57.96(13) . . ?
C44 Ti4 C43 34.44(13) . . ?
C41 Ti4 C43 57.84(13) . . ?
N45 Ti4 C42 101.13(13) . . ?
N2 Ti4 C42 162.46(12) . . ?
N46 Ti4 C42 108.09(13) . . ?
C45 Ti4 C42 57.67(12) . . ?
C44 Ti4 C42 57.22(13) . . ?
C41 Ti4 C42 34.70(12) . . ?
C43 Ti4 C42 34.46(12) . . ?
N45 Ti4 Ti5 43.17(9) . . ?
N2 Ti4 Ti5 43.30(9) . . ?
N46 Ti4 Ti5 91.84(9) . . ?
C45 Ti4 Ti5 119.77(10) . . ?
C44 Ti4 Ti5 145.22(10) . . ?
C41 Ti4 Ti5 118.76(9) . . ?
C43 Ti4 Ti5 176.57(10) . . ?
C42 Ti4 Ti5 142.50(9) . . ?
N45 Ti4 Ti6 91.82(9) . . ?
N2 Ti4 Ti6 42.94(9) . . ?
N46 Ti4 Ti6 43.14(9) . . ?
C45 Ti4 Ti6 138.17(10) . . ?
C44 Ti4 Ti6 118.28(10) . . ?
C41 Ti4 Ti6 172.54(10) . . ?
C43 Ti4 Ti6 123.38(10) . . ?
C42 Ti4 Ti6 150.51(9) . . ?
Ti5 Ti4 Ti6 60.05(3) . . ?
N45 Ti4 Mg2 50.17(9) . . ?
N2 Ti4 Mg2 91.26(9) . . ?
N46 Ti4 Mg2 49.65(9) . . ?
C45 Ti4 Mg2 158.47(10) . . ?
C44 Ti4 Mg2 150.44(10) . . ?
C41 Ti4 Mg2 123.67(10) . . ?
C43 Ti4 Mg2 117.55(10) . . ?
C42 Ti4 Mg2 105.77(9) . . ?
Ti5 Ti4 Mg2 63.46(3) . . ?
Ti6 Ti4 Mg2 63.12(3) . . ?
N56 Ti5 N2 86.46(13) . . ?
N56 Ti5 N45 99.02(13) . . ?
N2 Ti5 N45 86.26(12) . . ?
N56 Ti5 C54 120.12(13) . . ?
N2 Ti5 C54 100.46(13) . . ?
N45 Ti5 C54 140.48(13) . . ?
N56 Ti5 C55 93.30(13) . . ?
N2 Ti5 C55 124.09(13) . . ?
N45 Ti5 C55 148.00(13) . . ?
C54 Ti5 C55 35.10(12) . . ?
N56 Ti5 C53 150.84(13) . . ?
N2 Ti5 C53 108.96(13) . . ?
N45 Ti5 C53 106.37(13) . . ?
C54 Ti5 C53 34.54(13) . . ?
C55 Ti5 C53 57.54(12) . . ?
N56 Ti5 C51 99.51(13) . . ?
N2 Ti5 C51 157.31(13) . . ?
N45 Ti5 C51 114.03(13) . . ?
C54 Ti5 C51 57.57(13) . . ?
C55 Ti5 C51 34.30(13) . . ?
C53 Ti5 C51 57.15(13) . . ?
N56 Ti5 C52 131.63(13) . . ?
N2 Ti5 C52 141.23(13) . . ?
N45 Ti5 C52 93.11(13) . . ?
C54 Ti5 C52 57.72(13) . . ?
C55 Ti5 C52 57.47(13) . . ?
C53 Ti5 C52 34.57(13) . . ?
C51 Ti5 C52 34.41(12) . . ?
N56 Ti5 Ti4 92.11(9) . . ?
N2 Ti5 Ti4 43.14(9) . . ?
N45 Ti5 Ti4 43.17(9) . . ?
C54 Ti5 Ti4 132.10(9) . . ?
C55 Ti5 Ti4 165.72(10) . . ?
C53 Ti5 Ti4 116.21(9) . . ?
C51 Ti5 Ti4 156.29(10) . . ?
C52 Ti5 Ti4 126.10(9) . . ?
N56 Ti5 Ti6 43.62(9) . . ?
N2 Ti5 Ti6 42.91(9) . . ?
N45 Ti5 Ti6 91.75(9) . . ?
C54 Ti5 Ti6 119.63(10) . . ?
C55 Ti5 Ti6 116.91(9) . . ?
C53 Ti5 Ti6 146.33(10) . . ?
C51 Ti5 Ti6 139.59(10) . . ?
C52 Ti5 Ti6 173.87(9) . . ?
Ti4 Ti5 Ti6 59.98(2) . . ?
N56 Ti5 Mg2 49.49(9) . . ?
N2 Ti5 Mg2 91.22(9) . . ?
N45 Ti5 Mg2 50.23(9) . . ?
C54 Ti5 Mg2 164.17(9) . . ?
C55 Ti5 Mg2 129.08(9) . . ?
C53 Ti5 Mg2 149.00(10) . . ?
C51 Ti5 Mg2 109.37(10) . . ?
C52 Ti5 Mg2 117.73(10) . . ?
Ti4 Ti5 Mg2 63.55(3) . . ?
Ti6 Ti5 Mg2 63.13(3) . . ?
N2 Ti6 N46 86.54(13) . . ?
N2 Ti6 N56 86.11(12) . . ?
N46 Ti6 N56 99.06(13) . . ?
N2 Ti6 C63 107.38(13) . . ?
N46 Ti6 C63 150.42(13) . . ?
N56 Ti6 C63 107.64(13) . . ?
N2 Ti6 C64 102.31(13) . . ?
N46 Ti6 C64 117.70(13) . . ?
N56 Ti6 C64 142.51(13) . . ?
C63 Ti6 C64 34.90(13) . . ?
N2 Ti6 C62 138.25(14) . . ?
N46 Ti6 C62 134.75(14) . . ?
N56 Ti6 C62 91.67(13) . . ?
C63 Ti6 C62 34.59(13) . . ?
C64 Ti6 C62 57.79(13) . . ?
N2 Ti6 C65 128.40(13) . . ?
N46 Ti6 C65 92.94(13) . . ?
N56 Ti6 C65 144.22(13) . . ?
C63 Ti6 C65 57.83(13) . . ?
C64 Ti6 C65 35.21(13) . . ?
C62 Ti6 C65 57.28(13) . . ?
N2 Ti6 C61 159.71(13) . . ?
N46 Ti6 C61 101.73(13) . . ?
N56 Ti6 C61 110.43(13) . . ?
C63 Ti6 C61 57.32(13) . . ?
C64 Ti6 C61 57.42(13) . . ?
C62 Ti6 C61 34.51(13) . . ?
C65 Ti6 C61 33.82(12) . . ?
N2 Ti6 Ti4 43.11(9) . . ?
N46 Ti6 Ti4 43.50(9) . . ?
N56 Ti6 Ti4 91.58(9) . . ?
C63 Ti6 Ti4 144.59(10) . . ?
C64 Ti6 Ti4 119.61(9) . . ?
C62 Ti6 Ti4 176.59(10) . . ?
C65 Ti6 Ti4 119.31(9) . . ?
C61 Ti6 Ti4 142.72(10) . . ?
N2 Ti6 Ti5 43.23(9) . . ?
N46 Ti6 Ti5 92.05(9) . . ?
N56 Ti6 Ti5 42.94(9) . . ?
C63 Ti6 Ti5 116.13(10) . . ?
C64 Ti6 Ti5 135.08(10) . . ?
C62 Ti6 Ti5 123.36(10) . . ?
C65 Ti6 Ti5 169.90(10) . . ?
C61 Ti6 Ti5 152.29(10) . . ?
Ti4 Ti6 Ti5 59.97(3) . . ?
N2 Ti6 Mg2 91.90(9) . . ?
N46 Ti6 Mg2 50.04(9) . . ?
N56 Ti6 Mg2 49.87(9) . . ?
C63 Ti6 Mg2 150.12(10) . . ?
C64 Ti6 Mg2 161.06(10) . . ?
C62 Ti6 Mg2 117.87(10) . . ?
C65 Ti6 Mg2 125.89(10) . . ?
C61 Ti6 Mg2 107.66(9) . . ?
Ti4 Ti6 Mg2 63.75(3) . . ?
Ti5 Ti6 Mg2 63.68(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
C11 C12 1.425(5) . ?
C11 C15 1.430(5) . ?
C11 C16 1.500(5) . ?
C11 Ti1 2.404(4) . ?
C12 C13 1.406(5) . ?
C12 C17 1.504(5) . ?
C12 Ti1 2.409(3) . ?
C13 C14 1.420(5) . ?
C13 C18 1.516(5) . ?
C13 Ti1 2.388(4) . ?
C14 C15 1.414(5) . ?
C14 C19 1.495(5) . ?
C14 Ti1 2.379(4) . ?
C15 C20 1.512(5) . ?
C15 Ti1 2.384(4) . ?
C21 C25 1.415(5) . ?
C21 C22 1.424(6) . ?
C21 C26 1.505(6) . ?
C21 Ti2 2.376(4) . ?
C22 C23 1.397(6) . ?
C22 C27 1.522(6) . ?
C22 Ti2 2.382(4) . ?
C23 C24 1.411(5) . ?
C23 C28 1.509(6) . ?
C23 Ti2 2.400(4) . ?
C24 C25 1.417(5) . ?
C24 C29 1.510(5) . ?
C24 Ti2 2.419(4) . ?
C25 C30 1.516(6) . ?
C25 Ti2 2.399(3) . ?
C31 C35 1.410(5) . ?
C31 C32 1.428(5) . ?
C31 C36 1.505(5) . ?
C31 Ti3 2.415(4) . ?
C32 C33 1.411(5) . ?
C32 C37 1.494(5) . ?
C32 Ti3 2.397(4) . ?
C33 C34 1.419(5) . ?
C33 C38 1.504(6) . ?
C33 Ti3 2.363(4) . ?
C34 C35 1.419(5) . ?
C34 C39 1.516(5) . ?
C34 Ti3 2.382(4) . ?
C35 C40 1.501(5) . ?
C35 Ti3 2.399(4) . ?
C41 C45 1.423(5) . ?
C41 C42 1.429(5) . ?
C41 C46 1.501(5) . ?
C41 Ti4 2.384(4) . ?
C42 C43 1.423(5) . ?
C42 C47 1.496(5) . ?
C42 Ti4 2.407(3) . ?
C43 C44 1.413(5) . ?
C43 C48 1.500(5) . ?
C43 Ti4 2.396(3) . ?
C44 C45 1.428(5) . ?
C44 C49 1.517(5) . ?
C44 Ti4 2.376(4) . ?
C45 C50 1.517(5) . ?
C45 Ti4 2.364(4) . ?
C51 C55 1.411(5) . ?
C51 C52 1.424(5) . ?
C51 C56 1.510(5) . ?
C51 Ti5 2.399(4) . ?
C52 C53 1.427(5) . ?
C52 C57 1.500(5) . ?
C52 Ti5 2.414(4) . ?
C53 C54 1.409(5) . ?
C53 C58 1.512(5) . ?
C53 Ti5 2.388(4) . ?
C54 C55 1.430(5) . ?
C54 C59 1.507(5) . ?
C54 Ti5 2.356(4) . ?
C55 C60 1.491(5) . ?
C55 Ti5 2.385(4) . ?
C61 C65 1.401(5) . ?
C61 C62 1.426(6) . ?
C61 C66 1.490(5) . ?
C61 Ti6 2.419(4) . ?
C62 C63 1.411(5) . ?
C62 C67 1.516(5) . ?
C62 Ti6 2.387(4) . ?
C63 C64 1.414(5) . ?
C63 C68 1.510(5) . ?
C63 Ti6 2.360(4) . ?
C64 C65 1.438(5) . ?
C64 C69 1.508(5) . ?
C64 Ti6 2.357(4) . ?
C65 C70 1.488(5) . ?
C65 Ti6 2.397(4) . ?
C301 N3 1.388(4) . ?
C301 C306 1.403(5) . ?
C301 C302 1.410(5) . ?
C302 C303 1.397(5) . ?
C303 C304 1.386(5) . ?
C304 C305 1.403(5) . ?
C304 C307 1.505(5) . ?
C305 C306 1.379(5) . ?
C401 N4 1.397(4) . ?
C401 C402 1.406(5) . ?
C401 C406 1.409(5) . ?
C402 C403 1.381(5) . ?
C403 C404 1.382(5) . ?
C404 C405 1.396(5) . ?
C404 C407 1.520(5) . ?
C405 C406 1.387(5) . ?
C501 C502 1.385(5) . ?
C501 N5 1.401(4) . ?
C501 C506 1.409(5) . ?
C502 C503 1.384(5) . ?
C503 C504 1.398(5) . ?
C504 C505 1.374(6) . ?
C504 C507 1.513(6) . ?
C505 C506 1.406(5) . ?
N1 Ti3 1.921(3) . ?
N1 Ti2 1.929(3) . ?
N1 Ti1 1.933(3) . ?
N2 Ti6 1.921(3) . ?
N2 Ti5 1.933(3) . ?
N2 Ti4 1.927(3) . ?
N3 Mg2 2.174(3) . ?
N3 Mg1 2.208(3) . ?
N4 Mg2 2.175(3) . ?
N4 Mg1 2.226(3) . ?
N5 Mg2 2.180(3) . ?
N5 Mg1 2.224(3) . ?
N12 Ti2 1.926(3) . ?
N12 Ti1 1.940(3) . ?
N12 Mg1 2.419(3) . ?
N13 Ti1 1.922(3) . ?
N13 Ti3 1.932(3) . ?
N13 Mg1 2.375(3) . ?
N23 Ti2 1.936(3) . ?
N23 Ti3 1.951(3) . ?
N23 Mg1 2.350(3) . ?
N45 Ti4 1.929(3) . ?
N45 Ti5 1.929(3) . ?
N45 Mg2 2.424(3) . ?
N46 Ti6 1.927(3) . ?
N46 Ti4 1.940(3) . ?
N46 Mg2 2.406(3) . ?
N56 Ti5 1.922(3) . ?
N56 Ti6 1.946(3) . ?
N56 Mg2 2.400(3) . ?
Mg1 Mg2 2.8265(19) . ?
Mg1 Ti3 3.1027(15) . ?
Mg1 Ti2 3.1262(16) . ?
Mg1 Ti1 3.1446(15) . ?
Mg2 Ti6 3.1370(15) . ?
Mg2 Ti5 3.1521(15) . ?
Mg2 Ti4 3.1544(16) . ?
Ti1 Ti3 2.8057(10) . ?
Ti1 Ti2 2.8083(10) . ?
Ti2 Ti3 2.8109(10) . ?
Ti4 Ti5 2.8132(10) . ?
Ti4 Ti6 2.8136(10) . ?
Ti5 Ti6 2.8157(11) . ?
