Supplementary Material (ESI) for Journal of Materials Chemistry This journal is © The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 1145 # Submission details _Publ_contact_author ; Jekabs Grins Department of Inorganic Chemistry Stockholm University SE - 106 91 Stockholm SWEDEN ; _Publ_contact_author_name 'Jekabs Grins' _Publ_contact_author_adress ; Jekabs Grins Department of Inorganic Chemistry Stockholm University SE - 106 91 Stockholm SWEDEN ; _Publ_contact_author_phone '+46-8-162365' _Publ_contact_author_fax '+46-8-152187' _Publ_contact_author_email 'mat@inorg.su.se' _Publ_requested_journal ; Journal of Materials Chemistry ; # Title and author list _publ_section_title ; The structures of the Ce and La N-phases RE3Si8-xAlxN11-xO4+x (x == 1.75 for RE == Ce, x == 1.5 for RE == La), determined respectively by single-crystal X-ray and time-of-flight neutron powder diffraction ; loop_ _publ_author_name _publ_author_adress 'Grins, Jekabs' ; Stockholm University Department of Inorganic Chemistry Stockholm University SE - 106 91 Stockholm SWEDEN ; 'Shen, Zhijian' ; Stockholm University Inorganic Chemistry Stockholm University SE - 106 91 Stockholm SWEDEN ; 'Esmaeilzadeh, Saeid' ; Stockholm University Inorganic Chemistry Stockholm University SE - 106 91 Stockholm SWEDEN ; 'Berastegui, Pedro' ; Stockholm University Inorganic Chemistry Stockholm University SE - 106 91 Stockholm SWEDEN ; data_phaseN _database_code_CSD 166083 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_formula_sum 'Ce3 Si6.25 Al1.75 N9.25 O5.75' _chemical_formula_weight 3458.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ce' 'Ce' -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M I2/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z' 'x+1/2, y+1/2, z+1/2' 'x+1, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, y, -z' '-x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z+1/2' _cell_length_a 15.7980(10) _cell_length_b 4.8939(3) _cell_length_c 17.9900(10) _cell_angle_alpha 90.00 _cell_angle_beta 114.816(4) _cell_angle_gamma 90.00 _cell_volume 1262.44(13) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_radiation 'Cu K\a1' _cell_measurement_reflns_used 72 _cell_measurement_theta_min 5 _cell_measurement_theta_max 35.5 _exptl_crystal_description 'irregular' _exptl_crystal_colour colourless loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -27.00 -4.00 27.00 0.0327 4.00 -3.00 -23.00 0.0313 17.00 7.00 11.00 0.0280 -9.00 2.00 -11.00 0.0285 -2.00 2.00 13.00 0.0290 14.00 0.00 -5.00 0.0290 8.00 0.00 13.00 0.0241 -29.00 10.00 -12.00 0.0411 -23.00 -7.00 25.00 0.0267 10.00 0.00 -23.00 0.0297 -3.00 8.00 20.00 0.0283 -6.00 2.00 -29.00 0.0307 -23.00 -3.00 16.00 0.0303 19.00 -1.00 -10.00 0.0345 21.00 3.00 4.00 0.0278 -30.00 -4.00 5.00 0.0301 -21.00 0.00 2.00 0.0377 6.00 -2.00 27.00 0.0294 -3.00 12.00 16.00 0.0356 -3.00 -3.00 -28.00 0.0230 _exptl_crystal_density_diffrn 4.550 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1580 _exptl_absorpt_coefficient_mu 11.408 _exptl_absorpt_correction_type 'numerical from crystal shape' _exptl_absorpt_correction_T_min 0.5457 _exptl_absorpt_correction_T_max 0.6677 _exptl_absorpt_process_details 'X-red,1996' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS' _diffrn_measurement_method 'Phi rotation' _diffrn_reflns_number 3454 _diffrn_reflns_av_R_equivalents 0.0274 _diffrn_reflns_av_sigmaI/netI 0.0235 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.49 _diffrn_reflns_theta_max 23.82 _reflns_number_total 977 _reflns_number_gt 740 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE IPDS/EXPOSE' _computing_cell_refinement 'least squares from Guinier film data' _computing_data_reduction 'STOE IPDS/INTEGRATE' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w==1/[\s^2^(Fo^2^)+(0.0174P)^2^+61.0206P] where P==(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_method none _refine_ls_number_reflns 977 _refine_ls_number_parameters 62 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0446 _refine_ls_R_factor_gt 0.0313 _refine_ls_wR_factor_ref 0.0671 _refine_ls_wR_factor_gt 0.0639 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ce1 Ce 0.0000 0.0000 0.0000 0.0468(3) Uani 1 2 d S . . Ce2 Ce 0.21100(3) 0.00456(14) 0.88356(3) 0.01281(18) Uani 1 1 d . . . T1A Si 0.14345(15) 0.4792(6) 0.97892(12) 0.0033(5) Uiso 0.78 1 d P . . T1B Al 0.14345(15) 0.4792(6) 0.97892(12) 0.0033(5) Uiso 0.22 1 d P . . T2A Si 0.34552(15) 0.5227(6) 0.85294(12) 0.0039(5) Uiso 0.78 1 d P . . T2B Al 0.34552(15) 0.5227(6) 0.85294(12) 0.0039(5) Uiso 0.22 1 d P . . T3A Si 0.49535(15) 0.5538(5) 0.79972(13) 0.0024(5) Uiso 0.78 1 d P . . T3B Al 0.49535(15) 0.5538(5) 0.79972(13) 0.0024(5) Uiso 0.22 1 d P . . T4A Si 0.36679(14) 0.0252(6) 0.77010(12) 0.0036(5) Uiso 0.78 1 d P . . T4B Al 0.36679(14) 0.0252(6) 0.77010(12) 0.0036(5) Uiso 0.22 1 d P . . X1A O 0.3954(5) 0.3931(15) 0.9501(4) 0.0111(15) Uiso 0.42 1 d P . . X1B N 0.3954(5) 0.3931(15) 0.9501(4) 0.0111(15) Uiso 0.58 1 d P . . X2A N 0.4304(5) 0.1726(15) 0.6075(4) 0.0099(15) Uiso 0.58 1 d P . . X2B O 0.4304(5) 0.1726(15) 0.6075(4) 0.0099(15) Uiso 0.42 1 d P . . X3A N 0.2307(4) 0.4527(15) 0.8205(4) 0.0104(15) Uiso 0.58 1 d P . . X3B O 0.2307(4) 0.4527(15) 0.8205(4) 0.0104(15) Uiso 0.42 1 d P . . X4A N 0.6435(5) 0.3707(16) 0.6479(4) 0.0136(16) Uiso 0.58 1 d P . . X4B O 0.6435(5) 0.3707(16) 0.6479(4) 0.0136(16) Uiso 0.42 1 d P . . X5A N 0.2500 0.337(2) 0.0000 0.013(2) Uiso 0.58 2 d SP . . X5B O 0.2500 0.337(2) 0.0000 0.013(2) Uiso 0.42 2 d SP . . N1 N 0.3984(5) 0.3682(17) 0.7947(4) 0.0088(16) Uiso 1 1 d . . . N2 N 0.4447(5) 0.8461(16) 0.7409(4) 0.0095(16) Uiso 1 1 d . . . O O 0.3536(4) 0.8146(13) 0.0232(4) 0.0125(14) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ce1 0.0120(4) 0.0372(6) 0.0831(8) -0.0406(7) 0.0119(5) -0.0132(5) Ce2 0.0158(3) 0.0141(3) 0.0116(3) 0.0058(3) 0.0088(2) 0.0052(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Ce1 X1B 2.448(7) 6_656 ? Ce1 X1A 2.448(7) 6_656 ? Ce1 X1B 2.448(7) 2_454 ? Ce1 X1A 2.448(7) 2_454 ? Ce1 O 2.676(6) 6_645 ? Ce1 O 2.676(6) 2_465 ? Ce1 X4B 2.749(7) 7 ? Ce1 X4B 2.749(7) 3_444 ? Ce1 X4A 2.749(7) 7 ? Ce1 X4A 2.749(7) 3_444 ? Ce1 T1B 3.391(2) 5_556 ? Ce1 T1A 3.391(2) 5_556 ? Ce2 O 2.481(6) 6_646 ? Ce2 X5B 2.517(7) 1_556 ? Ce2 X5A 2.517(7) 1_556 ? Ce2 X3B 2.547(7) . ? Ce2 X3A 2.547(7) . ? Ce2 X4B 2.670(7) 8_646 ? Ce2 X4A 2.670(7) 8_646 ? Ce2 O 2.738(6) 1_546 ? Ce2 X2B 2.795(7) 7_556 ? Ce2 X2A 2.795(7) 7_556 ? Ce2 X3A 2.995(7) 1_545 ? Ce2 N1 3.002(7) 7_556 ? T1A O 1.643(7) 6_656 ? T1A X2B 1.675(7) 7_556 ? T1A X2A 1.675(7) 7_556 ? T1A X1B 1.686(7) 6_657 ? T1A X1A 1.686(7) 6_657 ? T1A X5B 1.710(5) 1_556 ? T1A X5A 1.710(5) 1_556 ? T1A Ce1 3.391(2) 1_556 ? T1A Ce2 3.468(2) 6_657 ? T1A Ce2 3.497(2) 1_565 ? T1B O 1.643(7) 6_656 ? T1B X2B 1.675(7) 7_556 ? T1B X2A 1.675(7) 7_556 ? T1B X1B 1.686(7) 6_657 ? T1B X1A 1.686(7) 6_657 ? T1B X5B 1.710(5) 1_556 ? T1B X5A 1.710(5) 1_556 ? T1B T2B 2.963(3) 6_657 ? T1B Ce1 3.391(2) 1_556 ? T1B Ce2 3.468(2) 6_657 ? T1B Ce2 3.497(2) 1_565 ? T2A X3B 1.691(7) . ? T2A X3A 1.691(7) . ? T2A X1B 1.709(7) . ? T2A X1A 1.709(7) . ? T2A X4B 1.713(9) 8_656 ? T2A X4A 1.713(9) 8_656 ? T2A N1 1.761(8) . ? T2A T3B 2.906(3) . ? T2A Ce2 3.371(3) 1_565 ? T2B X3B 1.691(7) . ? T2B X3A 1.691(7) . ? T2B X1B 1.709(7) . ? T2B X1A 1.709(7) . ? T2B X4B 1.713(9) 8_656 ? T2B X4A 1.713(9) 8_656 ? T2B N1 1.761(8) . ? T2B T3B 2.906(3) . ? T2B T3A 2.906(3) . ? T2B T4B 2.947(4) . ? T2B T1B 2.963(3) 6_657 ? T2B T4B 2.967(4) 1_565 ? T3A X2B 1.691(7) 8_656 ? T3A X2A 1.691(7) 8_656 ? T3A N2 1.745(8) 8_646 ? T3A N1 1.750(8) . ? T3A N2 1.760(8) . ? T3B X2B 1.691(7) 8_656 ? T3B X2A 1.691(7) 8_656 ? T3B N2 1.745(8) 8_646 ? T3B N1 1.750(8) . ? T3B N2 1.760(8) . ? T3B T4B 2.939(3) 8_656 ? T3B T4B 2.970(4) 1_565 ? T3B Ce2 3.544(2) 7_556 ? T4A X3B 1.713(6) 7_556 ? T4A X3A 1.713(6) 7_556 ? T4A X4B 1.724(7) 8_646 ? T4A X4A 1.724(7) 8_646 ? T4A N1 1.754(8) . ? T4A N2 1.761(8) 1_545 ? T4A Ce2 3.405(2) 7_556 ? T4B X3B 1.713(6) 7_556 ? T4B X3A 1.713(6) 7_556 ? T4B X4B 1.724(7) 8_646 ? T4B X4A 1.724(7) 8_646 ? T4B N1 1.754(8) . ? T4B N2 1.761(8) 1_545 ? T4B T3B 2.939(3) 8_646 ? T4B T2B 2.967(4) 1_545 ? T4B T3B 2.970(4) 1_545 ? T4B Ce2 3.405(2) 7_556 ? X1A T1B 1.686(7) 6_657 ? X1A T1A 1.686(7) 6_657 ? X1A Ce1 2.448(7) 2_556 ? X1B T1B 1.686(7) 6_657 ? X1B T1A 1.686(7) 6_657 ? X1B Ce1 2.448(7) 2_556 ? X2A T1B 1.675(7) 7_556 ? X2A T1A 1.675(7) 7_556 ? X2A T3B 1.691(7) 8_646 ? X2A T3A 1.691(7) 8_646 ? X2A Ce2 2.795(7) 7_556 ? X2B T1B 1.675(7) 7_556 ? X2B T1A 1.675(7) 7_556 ? X2B T3B 1.691(7) 8_646 ? X2B T3A 1.691(7) 8_646 ? X2B Ce2 2.795(7) 7_556 ? X3A T4B 1.713(6) 7_556 ? X3A T4A 1.713(6) 7_556 ? X3A Ce2 2.995(7) 1_565 ? X3B T4B 1.713(6) 7_556 ? X3B T4A 1.713(6) 7_556 ? X4A T2B 1.713(8) 8_646 ? X4A T2A 1.713(8) 8_646 ? X4A T4B 1.724(7) 8_656 ? X4A T4A 1.724(7) 8_656 ? X4A Ce2 2.670(7) 8_656 ? X4A Ce1 2.749(7) 3 ? X4B T2B 1.713(8) 8_646 ? X4B T2A 1.713(8) 8_646 ? X4B T4B 1.724(7) 8_656 ? X4B T4A 1.724(7) 8_656 ? X4B Ce2 2.670(7) 8_656 ? X4B Ce1 2.749(7) 3 ? X5A T1B 1.710(5) 6_656 ? X5A T1A 1.710(5) 6_656 ? X5A T1B 1.710(5) 1_554 ? X5A T1A 1.710(5) 1_554 ? X5A Ce2 2.517(7) 1_554 ? X5A Ce2 2.517(7) 6_656 ? X5B T1B 1.710(5) 6_656 ? X5B T1A 1.710(5) 6_656 ? X5B T1B 1.710(5) 1_554 ? X5B T1A 1.710(5) 1_554 ? X5B Ce2 2.517(7) 1_554 ? X5B Ce2 2.517(7) 6_656 ? N1 Ce2 3.002(7) 7_556 ? N2 T3B 1.745(8) 8_656 ? N2 T3A 1.745(8) 8_656 ? N2 T4B 1.761(8) 1_565 ? N2 T4A 1.761(8) 1_565 ? O T1B 1.643(7) 6_656 ? O T1A 1.643(7) 6_656 ? O Ce2 2.481(6) 6_666 ? O Ce1 2.676(6) 2_565 ? O Ce2 2.738(6) 1_564 ? 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 X1B Ce1 X1A 0.0(6) 6_656 6_656 ? X1B Ce1 X1B 180.0(2) 6_656 2_454 ? X1A Ce1 X1B 180.0(2) 6_656 2_454 ? X1B Ce1 X1A 180.0(2) 6_656 2_454 ? X1A Ce1 X1A 180.0(2) 6_656 2_454 ? X1B Ce1 X1A 0.0(6) 2_454 2_454 ? X1B Ce1 O 80.1(2) 6_656 6_645 ? X1A Ce1 O 80.1(2) 6_656 6_645 ? X1B Ce1 O 99.9(2) 2_454 6_645 ? X1A Ce1 O 99.9(2) 2_454 6_645 ? X1B Ce1 O 99.9(2) 6_656 2_465 ? X1A Ce1 O 99.9(2) 6_656 2_465 ? X1B Ce1 O 80.1(2) 2_454 2_465 ? X1A Ce1 O 80.1(2) 2_454 2_465 ? O Ce1 O 180.0(3) 6_645 2_465 ? X1B Ce1 X4B 109.2(2) 6_656 7 ? X1A Ce1 X4B 109.2(2) 6_656 7 ? X1B Ce1 X4B 70.8(2) 2_454 7 ? X1A Ce1 X4B 70.8(2) 2_454 7 ? O Ce1 X4B 110.0(2) 6_645 7 ? O Ce1 X4B 70.0(2) 2_465 7 ? X1B Ce1 X4B 70.8(2) 6_656 3_444 ? X1A Ce1 X4B 70.8(2) 6_656 3_444 ? X1B Ce1 X4B 109.2(2) 2_454 3_444 ? X1A Ce1 X4B 109.2(2) 2_454 3_444 ? O Ce1 X4B 70.0(2) 6_645 3_444 ? O Ce1 X4B 110.0(2) 2_465 3_444 ? X4B Ce1 X4B 180.0(6) 7 3_444 ? X1B Ce1 X4A 109.2(2) 6_656 7 ? X1A Ce1 X4A 109.2(2) 6_656 7 ? X1B Ce1 X4A 70.8(2) 2_454 7 ? X1A Ce1 X4A 70.8(2) 2_454 7 ? O Ce1 X4A 110.0(2) 6_645 7 ? O Ce1 X4A 70.0(2) 2_465 7 ? X4B Ce1 X4A 0.0(6) 7 7 ? X4B Ce1 X4A 180.0(5) 3_444 7 ? X1B Ce1 X4A 70.8(2) 6_656 3_444 ? X1A Ce1 X4A 70.8(2) 6_656 3_444 ? X1B Ce1 X4A 109.2(2) 2_454 3_444 ? X1A Ce1 X4A 109.2(2) 2_454 3_444 ? O Ce1 X4A 70.0(2) 6_645 3_444 ? O Ce1 X4A 110.0(2) 2_465 3_444 ? X4B Ce1 X4A 180.0(6) 7 3_444 ? X4B Ce1 X4A 0.0(6) 3_444 3_444 ? X4A Ce1 X4A 180.0(6) 7 3_444 ? X1B Ce1 T1B 151.93(16) 6_656 5_556 ? X1A Ce1 T1B 151.93(16) 6_656 5_556 ? X1B Ce1 T1B 28.07(16) 2_454 5_556 ? X1A Ce1 T1B 28.07(16) 2_454 5_556 ? O Ce1 T1B 116.43(14) 6_645 5_556 ? O Ce1 T1B 63.57(14) 2_465 5_556 ? X4B Ce1 T1B 87.09(16) 7 5_556 ? X4B Ce1 T1B 92.91(16) 3_444 5_556 ? X4A Ce1 T1B 87.09(16) 7 5_556 ? X4A Ce1 T1B 92.91(16) 3_444 5_556 ? X1B Ce1 T1A 151.93(16) 6_656 5_556 ? X1A Ce1 T1A 151.93(16) 6_656 5_556 ? X1B Ce1 T1A 28.07(16) 2_454 5_556 ? X1A Ce1 T1A 28.07(16) 2_454 5_556 ? O Ce1 T1A 116.43(14) 6_645 5_556 ? O Ce1 T1A 63.57(14) 2_465 5_556 ? X4B Ce1 T1A 87.09(16) 7 5_556 ? X4B Ce1 T1A 92.91(16) 3_444 5_556 ? X4A Ce1 T1A 87.09(16) 7 5_556 ? X4A Ce1 T1A 92.91(16) 3_444 5_556 ? T1B Ce1 T1A 0.00(9) 5_556 5_556 ? O Ce2 X5B 72.9(2) 6_646 1_556 ? O Ce2 X5A 72.9(2) 6_646 1_556 ? X5B Ce2 X5A 0.000(2) 1_556 1_556 ? O Ce2 X3B 141.7(2) 6_646 . ? X5B Ce2 X3B 77.3(2) 1_556 . ? X5A Ce2 X3B 77.3(2) 1_556 . ? O Ce2 X3A 141.7(2) 6_646 . ? X5B Ce2 X3A 77.3(2) 1_556 . ? X5A Ce2 X3A 77.3(2) 1_556 . ? X3B Ce2 X3A 0.0(3) . . ? O Ce2 X4B 133.4(2) 6_646 8_646 ? X5B Ce2 X4B 113.79(16) 1_556 8_646 ? X5A Ce2 X4B 113.79(16) 1_556 8_646 ? X3B Ce2 X4B 80.8(2) . 8_646 ? X3A Ce2 X4B 80.8(2) . 8_646 ? O Ce2 X4A 133.4(2) 6_646 8_646 ? X5B Ce2 X4A 113.79(16) 1_556 8_646 ? X5A Ce2 X4A 113.79(16) 1_556 8_646 ? X3B Ce2 X4A 80.8(2) . 8_646 ? X3A Ce2 X4A 80.8(2) . 8_646 ? X4B Ce2 X4A 0.0(4) 8_646 8_646 ? O Ce2 O 70.5(2) 6_646 1_546 ? X5B Ce2 O 68.7(2) 1_556 1_546 ? X5A Ce2 O 68.7(2) 1_556 1_546 ? X3B Ce2 O 119.6(2) . 1_546 ? X3A Ce2 O 119.6(2) . 1_546 ? X4B Ce2 O 70.2(2) 8_646 1_546 ? X4A Ce2 O 70.2(2) 8_646 1_546 ? O Ce2 X2B 66.9(2) 6_646 7_556 ? X5B Ce2 X2B 60.57(16) 1_556 7_556 ? X5A Ce2 X2B 60.57(16) 1_556 7_556 ? X3B Ce2 X2B 77.8(2) . 7_556 ? X3A Ce2 X2B 77.8(2) . 7_556 ? X4B Ce2 X2B 158.6(2) 8_646 7_556 ? X4A Ce2 X2B 158.6(2) 8_646 7_556 ? O Ce2 X2B 120.54(19) 1_546 7_556 ? O Ce2 X2A 66.9(2) 6_646 7_556 ? X5B Ce2 X2A 60.57(16) 1_556 7_556 ? X5A Ce2 X2A 60.57(16) 1_556 7_556 ? X3B Ce2 X2A 77.8(2) . 7_556 ? X3A Ce2 X2A 77.8(2) . 7_556 ? X4B Ce2 X2A 158.6(2) 8_646 7_556 ? X4A Ce2 X2A 158.6(2) 8_646 7_556 ? O Ce2 X2A 120.54(19) 1_546 7_556 ? X2B Ce2 X2A 0.0(3) 7_556 7_556 ? O Ce2 X3A 93.2(2) 6_646 1_545 ? X5B Ce2 X3A 150.5(2) 1_556 1_545 ? X5A Ce2 X3A 150.5(2) 1_556 1_545 ? X3B Ce2 X3A 123.8(2) . 1_545 ? X3A Ce2 X3A 123.8(2) . 1_545 ? X4B Ce2 X3A 57.5(2) 8_646 1_545 ? X4A Ce2 X3A 57.5(2) 8_646 1_545 ? O Ce2 X3A 82.25(18) 1_546 1_545 ? X2B Ce2 X3A 138.1(2) 7_556 1_545 ? X2A Ce2 X3A 138.1(2) 7_556 1_545 ? O Ce2 N1 125.8(2) 6_646 7_556 ? X5B Ce2 N1 125.8(2) 1_556 7_556 ? X5A Ce2 N1 125.8(2) 1_556 7_556 ? X3B Ce2 N1 57.9(2) . 7_556 ? X3A Ce2 N1 57.9(2) . 7_556 ? X4B Ce2 N1 89.1(2) 8_646 7_556 ? X4A Ce2 N1 89.1(2) 8_646 7_556 ? O Ce2 N1 159.0(2) 1_546 7_556 ? X2B Ce2 N1 80.1(2) 7_556 7_556 ? X2A Ce2 N1 80.1(2) 7_556 7_556 ? X3A Ce2 N1 83.5(2) 1_545 7_556 ? O T1A X2B 115.9(4) 6_656 7_556 ? O T1A X2A 115.9(4) 6_656 7_556 ? X2B T1A X2A 0.0(7) 7_556 7_556 ? O T1A X1B 106.9(4) 6_656 6_657 ? X2B T1A X1B 105.0(4) 7_556 6_657 ? X2A T1A X1B 105.0(4) 7_556 6_657 ? O T1A X1A 106.9(4) 6_656 6_657 ? X2B T1A X1A 105.0(4) 7_556 6_657 ? X2A T1A X1A 105.0(4) 7_556 6_657 ? X1B T1A X1A 0.0(6) 6_657 6_657 ? O T1A X5B 112.1(4) 6_656 1_556 ? X2B T1A X5B 105.2(3) 7_556 1_556 ? X2A T1A X5B 105.2(3) 7_556 1_556 ? X1B T1A X5B 111.6(3) 6_657 1_556 ? X1A T1A X5B 111.6(3) 6_657 1_556 ? O T1A X5A 112.1(4) 6_656 1_556 ? X2B T1A X5A 105.2(3) 7_556 1_556 ? X2A T1A X5A 105.2(3) 7_556 1_556 ? X1B T1A X5A 111.6(3) 6_657 1_556 ? X1A T1A X5A 111.6(3) 6_657 1_556 ? X5B T1A X5A 0.0(7) 1_556 1_556 ? O T1A Ce2 132.0(3) 6_656 . ? X2B T1A Ce2 57.3(2) 7_556 . ? X2A T1A Ce2 57.3(2) 7_556 . ? X1B T1A Ce2 121.0(3) 6_657 . ? X1A T1A Ce2 121.0(3) 6_657 . ? X5B T1A Ce2 47.9(2) 1_556 . ? X5A T1A Ce2 47.9(2) 1_556 . ? O T1A Ce1 136.1(3) 6_656 1_556 ? X2B T1A Ce1 63.8(2) 7_556 1_556 ? X2A T1A Ce1 63.8(2) 7_556 1_556 ? X1B T1A Ce1 43.1(3) 6_657 1_556 ? X1A T1A Ce1 43.1(3) 6_657 1_556 ? X5B T1A Ce1 109.6(3) 1_556 1_556 ? X5A T1A Ce1 109.6(3) 1_556 1_556 ? Ce2 T1A Ce1 87.06(6) . 1_556 ? O T1A Ce2 132.0(3) 6_656 6_657 ? X2B T1A Ce2 111.1(3) 7_556 6_657 ? X2A T1A Ce2 111.1(3) 7_556 6_657 ? X1B T1A Ce2 68.6(3) 6_657 6_657 ? X1A T1A Ce2 68.6(3) 6_657 6_657 ? X5B T1A Ce2 43.4(2) 1_556 6_657 ? X5A T1A Ce2 43.4(2) 1_556 6_657 ? Ce2 T1A Ce2 68.85(5) . 6_657 ? Ce1 T1A Ce2 74.41(5) 1_556 6_657 ? O T1A Ce2 40.2(2) 6_656 1_565 ? X2B T1A Ce2 96.2(3) 7_556 1_565 ? X2A T1A Ce2 96.2(3) 7_556 1_565 ? X1B T1A Ce2 147.0(3) 6_657 1_565 ? X1A T1A Ce2 147.0(3) 6_657 1_565 ? X5B T1A Ce2 86.1(3) 1_556 1_565 ? X5A T1A Ce2 86.1(3) 1_556 1_565 ? Ce2 T1A Ce2 91.75(5) . 1_565 ? Ce1 T1A Ce2 156.80(7) 1_556 1_565 ? Ce2 T1A Ce2 126.51(6) 6_657 1_565 ? O T1B X2B 115.9(4) 6_656 7_556 ? O T1B X2A 115.9(4) 6_656 7_556 ? X2B T1B X2A 0.0(7) 7_556 7_556 ? O T1B X1B 106.9(4) 6_656 6_657 ? X2B T1B X1B 105.0(4) 7_556 6_657 ? X2A T1B X1B 105.0(4) 7_556 6_657 ? O T1B X1A 106.9(4) 6_656 6_657 ? X2B T1B X1A 105.0(4) 7_556 6_657 ? X2A T1B X1A 105.0(4) 7_556 6_657 ? X1B T1B X1A 0.0(6) 6_657 6_657 ? O T1B X5B 112.1(4) 6_656 1_556 ? X2B T1B X5B 105.2(3) 7_556 1_556 ? X2A T1B X5B 105.2(3) 7_556 1_556 ? X1B T1B X5B 111.6(3) 6_657 1_556 ? X1A T1B X5B 111.6(3) 6_657 1_556 ? O T1B X5A 112.1(4) 6_656 1_556 ? X2B T1B X5A 105.2(3) 7_556 1_556 ? X2A T1B X5A 105.2(3) 7_556 1_556 ? X1B T1B X5A 111.6(3) 6_657 1_556 ? X1A T1B X5A 111.6(3) 6_657 1_556 ? X5B T1B X5A 0.0(7) 1_556 1_556 ? O T1B T2B 87.8(2) 6_656 6_657 ? X2B T1B T2B 134.3(3) 7_556 6_657 ? X2A T1B T2B 134.3(3) 7_556 6_657 ? X1B T1B T2B 29.4(3) 6_657 6_657 ? X1A T1B T2B 29.4(3) 6_657 6_657 ? X5B T1B T2B 99.91(10) 1_556 6_657 ? X5A T1B T2B 99.91(10) 1_556 6_657 ? O T1B Ce2 132.0(3) 6_656 . ? X2B T1B Ce2 57.3(2) 7_556 . ? X2A T1B Ce2 57.3(2) 7_556 . ? X1B T1B Ce2 121.0(3) 6_657 . ? X1A T1B Ce2 121.0(3) 6_657 . ? X5B T1B Ce2 47.9(2) 1_556 . ? X5A T1B Ce2 47.9(2) 1_556 . ? T2B T1B Ce2 133.16(10) 6_657 . ? O T1B Ce1 136.1(3) 6_656 1_556 ? X2B T1B Ce1 63.8(2) 7_556 1_556 ? X2A T1B Ce1 63.8(2) 7_556 1_556 ? X1B T1B Ce1 43.1(3) 6_657 1_556 ? X1A T1B Ce1 43.1(3) 6_657 1_556 ? X5B T1B Ce1 109.6(3) 1_556 1_556 ? X5A T1B Ce1 109.6(3) 1_556 1_556 ? T2B T1B Ce1 72.02(7) 6_657 1_556 ? Ce2 T1B Ce1 87.06(6) . 1_556 ? O T1B Ce2 132.0(3) 6_656 6_657 ? X2B T1B Ce2 111.1(3) 7_556 6_657 ? X2A T1B Ce2 111.1(3) 7_556 6_657 ? X1B T1B Ce2 68.6(3) 6_657 6_657 ? X1A T1B Ce2 68.6(3) 6_657 6_657 ? X5B T1B Ce2 43.4(2) 1_556 6_657 ? X5A T1B Ce2 43.4(2) 1_556 6_657 ? T2B T1B Ce2 65.34(6) 6_657 6_657 ? Ce2 T1B Ce2 68.85(5) . 6_657 ? Ce1 T1B Ce2 74.41(5) 1_556 6_657 ? O T1B Ce2 40.2(2) 6_656 1_565 ? X2B T1B Ce2 96.2(3) 7_556 1_565 ? X2A T1B Ce2 96.2(3) 7_556 1_565 ? X1B T1B Ce2 147.0(3) 6_657 1_565 ? X1A T1B Ce2 147.0(3) 6_657 1_565 ? X5B T1B Ce2 86.1(3) 1_556 1_565 ? X5A T1B Ce2 86.1(3) 1_556 1_565 ? T2B T1B Ce2 123.27(10) 6_657 1_565 ? Ce2 T1B Ce2 91.75(5) . 1_565 ? Ce1 T1B Ce2 156.80(7) 1_556 1_565 ? Ce2 T1B Ce2 126.51(6) 6_657 1_565 ? X3B T2A X3A 0.0(5) . . ? X3B T2A X1B 104.2(3) . . ? X3A T2A X1B 104.2(3) . . ? X3B T2A X1A 104.2(3) . . ? X3A T2A X1A 104.2(3) . . ? X1B T2A X1A 0.0(5) . . ? X3B T2A X4B 107.3(4) . 8_656 ? X3A T2A X4B 107.3(4) . 8_656 ? X1B T2A X4B 111.9(4) . 8_656 ? X1A T2A X4B 111.9(4) . 8_656 ? X3B T2A X4A 107.3(4) . 8_656 ? X3A T2A X4A 107.3(4) . 8_656 ? X1B T2A X4A 111.9(4) . 8_656 ? X1A T2A X4A 111.9(4) . 8_656 ? X4B T2A X4A 0.0(5) 8_656 8_656 ? X3B T2A N1 114.6(4) . . ? X3A T2A N1 114.6(4) . . ? X1B T2A N1 108.6(4) . . ? X1A T2A N1 108.6(4) . . ? X4B T2A N1 110.3(4) 8_656 . ? X4A T2A N1 110.3(4) 8_656 . ? X3B T2A T3B 143.3(2) . . ? X3A T2A T3B 143.3(2) . . ? X1B T2A T3B 105.5(2) . . ? X1A T2A T3B 105.5(2) . . ? X4B T2A T3B 81.1(3) 8_656 . ? X4A T2A T3B 81.1(3) 8_656 . ? N1 T2A T3B 34.0(3) . . ? X3B T2A Ce2 62.6(3) . 1_565 ? X3A T2A Ce2 62.6(3) . 1_565 ? X1B T2A Ce2 98.3(3) . 1_565 ? X1A T2A Ce2 98.3(3) . 1_565 ? X4B T2A Ce2 51.6(2) 8_656 1_565 ? X4A T2A Ce2 51.6(2) 8_656 1_565 ? N1 T2A Ce2 152.5(3) . 1_565 ? T3B T2A Ce2 132.36(10) . 1_565 ? X3B T2A Ce2 43.3(2) . . ? X3A T2A Ce2 43.3(2) . . ? X1B T2A Ce2 67.6(3) . . ? X1A T2A Ce2 67.6(3) . . ? X4B T2A Ce2 142.5(3) 8_656 . ? X4A T2A Ce2 142.5(3) 8_656 . ? N1 T2A Ce2 104.7(3) . . ? T3B T2A Ce2 136.27(10) . . ? Ce2 T2A Ce2 90.86(5) 1_565 . ? X3B T2B X3A 0.0(5) . . ? X3B T2B X1B 104.2(3) . . ? X3A T2B X1B 104.2(3) . . ? X3B T2B X1A 104.2(3) . . ? X3A T2B X1A 104.2(3) . . ? X1B T2B X1A 0.0(5) . . ? X3B T2B X4B 107.3(4) . 8_656 ? X3A T2B X4B 107.3(4) . 8_656 ? X1B T2B X4B 111.9(4) . 8_656 ? X1A T2B X4B 111.9(4) . 8_656 ? X3B T2B X4A 107.3(4) . 8_656 ? X3A T2B X4A 107.3(4) . 8_656 ? X1B T2B X4A 111.9(4) . 8_656 ? X1A T2B X4A 111.9(4) . 8_656 ? X4B T2B X4A 0.0(5) 8_656 8_656 ? X3B T2B N1 114.6(4) . . ? X3A T2B N1 114.6(4) . . ? X1B T2B N1 108.6(4) . . ? X1A T2B N1 108.6(4) . . ? X4B T2B N1 110.3(4) 8_656 . ? X4A T2B N1 110.3(4) 8_656 . ? X3B T2B T3B 143.3(2) . . ? X3A T2B T3B 143.3(2) . . ? X1B T2B T3B 105.5(2) . . ? X1A T2B T3B 105.5(2) . . ? X4B T2B T3B 81.1(3) 8_656 . ? X4A T2B T3B 81.1(3) 8_656 . ? N1 T2B T3B 34.0(3) . . ? X3B T2B T3A 143.3(2) . . ? X3A T2B T3A 143.3(2) . . ? X1B T2B T3A 105.5(2) . . ? X1A T2B T3A 105.5(2) . . ? X4B T2B T3A 81.1(3) 8_656 . ? X4A T2B T3A 81.1(3) 8_656 . ? N1 T2B T3A 34.0(3) . . ? T3B T2B T3A 0.00(7) . . ? X3B T2B T4B 89.5(3) . . ? X3A T2B T4B 89.5(3) . . ? X1B T2B T4B 96.3(3) . . ? X1A T2B T4B 96.3(3) . . ? X4B T2B T4B 141.6(3) 8_656 . ? X4A T2B T4B 141.6(3) 8_656 . ? N1 T2B T4B 33.0(3) . . ? T3B T2B T4B 66.11(8) . . ? T3A T2B T4B 66.11(8) . . ? X3B T2B T1B 86.1(2) . 6_657 ? X3A T2B T1B 86.1(2) . 6_657 ? X1B T2B T1B 29.0(2) . 6_657 ? X1A T2B T1B 29.0(2) . 6_657 ? X4B T2B T1B 96.8(3) 8_656 6_657 ? X4A T2B T1B 96.8(3) 8_656 6_657 ? N1 T2B T1B 137.5(3) . 6_657 ? T3B T2B T1B 129.27(9) . 6_657 ? T3A T2B T1B 129.27(9) . 6_657 ? T4B T2B T1B 119.11(11) . 6_657 ? X3B T2B T4B 109.0(3) . 1_565 ? X3A T2B T4B 109.0(3) . 1_565 ? X1B T2B T4B 136.1(3) . 1_565 ? X1A T2B T4B 136.1(3) . 1_565 ? X4B T2B T4B 30.4(2) 8_656 1_565 ? X4A T2B T4B 30.4(2) 8_656 1_565 ? N1 T2B T4B 82.8(3) . 1_565 ? T3B T2B T4B 60.76(8) . 1_565 ? T3A T2B T4B 60.76(8) . 1_565 ? T4B T2B T4B 111.70(9) . 1_565 ? T1B T2B T4B 127.00(11) 6_657 1_565 ? X2B T3A X2A 0.0(4) 8_656 8_656 ? X2B T3A N2 109.9(4) 8_656 8_646 ? X2A T3A N2 109.9(4) 8_656 8_646 ? X2B T3A N1 117.3(4) 8_656 . ? X2A T3A N1 117.3(4) 8_656 . ? N2 T3A N1 107.1(4) 8_646 . ? X2B T3A N2 105.5(4) 8_656 . ? X2A T3A N2 105.5(4) 8_656 . ? N2 T3A N2 114.3(2) 8_646 . ? N1 T3A N2 102.9(4) . . ? X2B T3A T2B 90.9(2) 8_656 . ? X2A T3A T2B 90.9(2) 8_656 . ? N2 T3A T2B 140.2(3) 8_646 . ? N1 T3A T2B 34.3(3) . . ? N2 T3A T2B 90.7(3) . . ? X2B T3B X2A 0.0(4) 8_656 8_656 ? X2B T3B N2 109.9(4) 8_656 8_646 ? X2A T3B N2 109.9(4) 8_656 8_646 ? X2B T3B N1 117.3(4) 8_656 . ? X2A T3B N1 117.3(4) 8_656 . ? N2 T3B N1 107.1(4) 8_646 . ? X2B T3B N2 105.5(4) 8_656 . ? X2A T3B N2 105.5(4) 8_656 . ? N2 T3B N2 114.3(2) 8_646 . ? N1 T3B N2 102.9(4) . . ? X2B T3B T2A 90.9(2) 8_656 . ? X2A T3B T2A 90.9(2) 8_656 . ? N2 T3B T2A 140.2(3) 8_646 . ? N1 T3B T2A 34.3(3) . . ? N2 T3B T2A 90.7(3) . . ? X2B T3B T2B 90.9(2) 8_656 . ? X2A T3B T2B 90.9(2) 8_656 . ? N2 T3B T2B 140.2(3) 8_646 . ? N1 T3B T2B 34.3(3) . . ? N2 T3B T2B 90.7(3) . . ? T2A T3B T2B 0.00(3) . . ? X2B T3B T4B 96.1(2) 8_656 8_656 ? X2A T3B T4B 96.1(2) 8_656 8_656 ? N2 T3B T4B 33.2(3) 8_646 8_656 ? N1 T3B T4B 138.0(3) . 8_656 ? N2 T3B T4B 90.8(3) . 8_656 ? T2A T3B T4B 172.11(11) . 8_656 ? T2B T3B T4B 172.11(11) . 8_656 ? X2B T3B T4B 92.8(3) 8_656 1_565 ? X2A T3B T4B 92.8(3) 8_656 1_565 ? N2 T3B T4B 145.9(3) 8_646 1_565 ? N1 T3B T4B 82.9(3) . 1_565 ? N2 T3B T4B 32.5(3) . 1_565 ? T2A T3B T4B 60.63(8) . 1_565 ? T2B T3B T4B 60.63(8) . 1_565 ? T4B T3B T4B 122.26(11) 8_656 1_565 ? X2B T3B Ce2 158.9(3) 8_656 7_556 ? X2A T3B Ce2 158.9(3) 8_656 7_556 ? N2 T3B Ce2 90.7(3) 8_646 7_556 ? N1 T3B Ce2 57.8(2) . 7_556 ? N2 T3B Ce2 59.8(3) . 7_556 ? T2A T3B Ce2 75.16(6) . 7_556 ? T2B T3B Ce2 75.16(6) . 7_556 ? T4B T3B Ce2 98.97(7) 8_656 7_556 ? T4B T3B Ce2 66.61(6) 1_565 7_556 ? X3B T4A X3A 0.0(4) 7_556 7_556 ? X3B T4A X4B 118.2(3) 7_556 8_646 ? X3A T4A X4B 118.2(3) 7_556 8_646 ? X3B T4A X4A 118.2(3) 7_556 8_646 ? X3A T4A X4A 118.2(3) 7_556 8_646 ? X4B T4A X4A 0.0(7) 8_646 8_646 ? X3B T4A N1 103.1(4) 7_556 . ? X3A T4A N1 103.1(4) 7_556 . ? X4B T4A N1 108.8(4) 8_646 . ? X4A T4A N1 108.8(4) 8_646 . ? X3B T4A N2 102.0(3) 7_556 1_545 ? X3A T4A N2 102.0(3) 7_556 1_545 ? X4B T4A N2 111.4(4) 8_646 1_545 ? X4A T4A N2 111.4(4) 8_646 1_545 ? N1 T4A N2 113.0(4) . 1_545 ? X3B T4A Ce2 46.4(2) 7_556 7_556 ? X3A T4A Ce2 46.4(2) 7_556 7_556 ? X4B T4A Ce2 149.2(3) 8_646 7_556 ? X4A T4A Ce2 149.2(3) 8_646 7_556 ? N1 T4A Ce2 61.7(2) . 7_556 ? N2 T4A Ce2 98.8(3) 1_545 7_556 ? X3B T4B X3A 0.0(4) 7_556 7_556 ? X3B T4B X4B 118.2(3) 7_556 8_646 ? X3A T4B X4B 118.2(3) 7_556 8_646 ? X3B T4B X4A 118.2(3) 7_556 8_646 ? X3A T4B X4A 118.2(3) 7_556 8_646 ? X4B T4B X4A 0.0(7) 8_646 8_646 ? X3B T4B N1 103.1(4) 7_556 . ? X3A T4B N1 103.1(4) 7_556 . ? X4B T4B N1 108.8(4) 8_646 . ? X4A T4B N1 108.8(4) 8_646 . ? X3B T4B N2 102.0(3) 7_556 1_545 ? X3A T4B N2 102.0(3) 7_556 1_545 ? X4B T4B N2 111.4(4) 8_646 1_545 ? X4A T4B N2 111.4(4) 8_646 1_545 ? N1 T4B N2 113.0(4) . 1_545 ? X3B T4B T3B 97.0(2) 7_556 8_646 ? X3A T4B T3B 97.0(2) 7_556 8_646 ? X4B T4B T3B 137.6(3) 8_646 8_646 ? X4A T4B T3B 137.6(3) 8_646 8_646 ? N1 T4B T3B 83.1(3) . 8_646 ? N2 T4B T3B 32.9(3) 1_545 8_646 ? X3B T4B T2B 100.5(3) 7_556 . ? X3A T4B T2B 100.5(3) 7_556 . ? X4B T4B T2B 81.8(3) 8_646 . ? X4A T4B T2B 81.8(3) 8_646 . ? N1 T4B T2B 33.1(2) . . ? N2 T4B T2B 143.6(3) 1_545 . ? T3B T4B T2B 116.05(11) 8_646 . ? X3B T4B T2B 106.5(3) 7_556 1_545 ? X3A T4B T2B 106.5(3) 7_556 1_545 ? X4B T4B T2B 30.2(3) 8_646 1_545 ? X4A T4B T2B 30.2(3) 8_646 1_545 ? N1 T4B T2B 138.3(3) . 1_545 ? N2 T4B T2B 88.7(3) 1_545 1_545 ? T3B T4B T2B 120.97(11) 8_646 1_545 ? T2B T4B T2B 111.70(9) . 1_545 ? X3B T4B T3B 119.6(3) 7_556 1_545 ? X3A T4B T3B 119.6(3) 7_556 1_545 ? X4B T4B T3B 79.0(3) 8_646 1_545 ? X4A T4B T3B 79.0(3) 8_646 1_545 ? N1 T4B T3B 126.7(3) . 1_545 ? N2 T4B T3B 32.5(3) 1_545 1_545 ? T3B T4B T3B 62.62(7) 8_646 1_545 ? T2B T4B T3B 139.96(9) . 1_545 ? T2B T4B T3B 58.61(8) 1_545 1_545 ? X3B T4B Ce2 46.4(2) 7_556 7_556 ? X3A T4B Ce2 46.4(2) 7_556 7_556 ? X4B T4B Ce2 149.2(3) 8_646 7_556 ? X4A T4B Ce2 149.2(3) 8_646 7_556 ? N1 T4B Ce2 61.7(2) . 7_556 ? N2 T4B Ce2 98.8(3) 1_545 7_556 ? T3B T4B Ce2 72.58(7) 8_646 7_556 ? T2B T4B Ce2 76.90(8) . 7_556 ? T2B T4B Ce2 152.82(9) 1_545 7_556 ? T3B T4B Ce2 131.09(8) 1_545 7_556 ? T1B X1A T1A 0.00(11) 6_657 6_657 ? T1B X1A T2A 121.6(4) 6_657 . ? T1A X1A T2A 121.6(4) 6_657 . ? T1B X1A T2B 121.6(4) 6_657 . ? T1A X1A T2B 121.6(4) 6_657 . ? T2A X1A T2B 0.0(2) . . ? T1B X1A Ce1 108.8(3) 6_657 2_556 ? T1A X1A Ce1 108.8(3) 6_657 2_556 ? T2A X1A Ce1 128.1(4) . 2_556 ? T2B X1A Ce1 128.1(4) . 2_556 ? T1B X1B T1A 0.00(11) 6_657 6_657 ? T1B X1B T2A 121.6(4) 6_657 . ? T1A X1B T2A 121.6(4) 6_657 . ? T1B X1B T2B 121.6(4) 6_657 . ? T1A X1B T2B 121.6(4) 6_657 . ? T2A X1B T2B 0.0(2) . . ? T1B X1B Ce1 108.8(3) 6_657 2_556 ? T1A X1B Ce1 108.8(3) 6_657 2_556 ? T2A X1B Ce1 128.1(4) . 2_556 ? T2B X1B Ce1 128.1(4) . 2_556 ? T1B X2A T1A 0.0(2) 7_556 7_556 ? T1B X2A T3B 133.5(5) 7_556 8_646 ? T1A X2A T3B 133.5(5) 7_556 8_646 ? T1B X2A T3A 133.5(5) 7_556 8_646 ? T1A X2A T3A 133.5(5) 7_556 8_646 ? T3B X2A T3A 0.00(19) 8_646 8_646 ? T1B X2A Ce2 92.4(3) 7_556 7_556 ? T1A X2A Ce2 92.4(3) 7_556 7_556 ? T3B X2A Ce2 112.2(3) 8_646 7_556 ? T3A X2A Ce2 112.2(3) 8_646 7_556 ? T1B X2B T1A 0.0(2) 7_556 7_556 ? T1B X2B T3B 133.5(5) 7_556 8_646 ? T1A X2B T3B 133.5(5) 7_556 8_646 ? T1B X2B T3A 133.5(5) 7_556 8_646 ? T1A X2B T3A 133.5(5) 7_556 8_646 ? T3B X2B T3A 0.00(19) 8_646 8_646 ? T1B X2B Ce2 92.4(3) 7_556 7_556 ? T1A X2B Ce2 92.4(3) 7_556 7_556 ? T3B X2B Ce2 112.2(3) 8_646 7_556 ? T3A X2B Ce2 112.2(3) 8_646 7_556 ? T2B X3A T2A 0.00(14) . . ? T2B X3A T4B 136.1(4) . 7_556 ? T2A X3A T4B 136.1(4) . 7_556 ? T2B X3A T4A 136.1(4) . 7_556 ? T2A X3A T4A 136.1(4) . 7_556 ? T4B X3A T4A 0.00(13) 7_556 7_556 ? T2B X3A Ce2 109.6(3) . . ? T2A X3A Ce2 109.6(3) . . ? T4B X3A Ce2 104.4(3) 7_556 . ? T4A X3A Ce2 104.4(3) 7_556 . ? T2B X3A Ce2 87.3(3) . 1_565 ? T2A X3A Ce2 87.3(3) . 1_565 ? T4B X3A Ce2 96.3(3) 7_556 1_565 ? T4A X3A Ce2 96.3(3) 7_556 1_565 ? Ce2 X3A Ce2 123.8(2) . 1_565 ? T2B X3B T2A 0.00(14) . . ? T2B X3B T4B 136.1(4) . 7_556 ? T2A X3B T4B 136.1(4) . 7_556 ? T2B X3B T4A 136.1(4) . 7_556 ? T2A X3B T4A 136.1(4) . 7_556 ? T4B X3B T4A 0.00(13) 7_556 7_556 ? T2B X3B Ce2 109.6(3) . . ? T2A X3B Ce2 109.6(3) . . ? T4B X3B Ce2 104.4(3) 7_556 . ? T4A X3B Ce2 104.4(3) 7_556 . ? T2B X4A T2A 0.00(15) 8_646 8_646 ? T2B X4A T4B 119.4(4) 8_646 8_656 ? T2A X4A T4B 119.4(4) 8_646 8_656 ? T2B X4A T4A 119.4(4) 8_646 8_656 ? T2A X4A T4A 119.4(4) 8_646 8_656 ? T4B X4A T4A 0.00(12) 8_656 8_656 ? T2B X4A Ce2 98.2(3) 8_646 8_656 ? T2A X4A Ce2 98.2(3) 8_646 8_656 ? T4B X4A Ce2 118.2(4) 8_656 8_656 ? T4A X4A Ce2 118.2(4) 8_656 8_656 ? T2B X4A Ce1 105.4(3) 8_646 3 ? T2A X4A Ce1 105.4(3) 8_646 3 ? T4B X4A Ce1 113.1(3) 8_656 3 ? T4A X4A Ce1 113.1(3) 8_656 3 ? Ce2 X4A Ce1 99.9(2) 8_656 3 ? T2B X4B T2A 0.00(15) 8_646 8_646 ? T2B X4B T4B 119.4(4) 8_646 8_656 ? T2A X4B T4B 119.4(4) 8_646 8_656 ? T2B X4B T4A 119.4(4) 8_646 8_656 ? T2A X4B T4A 119.4(4) 8_646 8_656 ? T4B X4B T4A 0.00(12) 8_656 8_656 ? T2B X4B Ce2 98.2(3) 8_646 8_656 ? T2A X4B Ce2 98.2(3) 8_646 8_656 ? T4B X4B Ce2 118.2(4) 8_656 8_656 ? T4A X4B Ce2 118.2(4) 8_656 8_656 ? T2B X4B Ce1 105.4(3) 8_646 3 ? T2A X4B Ce1 105.4(3) 8_646 3 ? T4B X4B Ce1 113.1(3) 8_656 3 ? T4A X4B Ce1 113.1(3) 8_656 3 ? Ce2 X4B Ce1 99.9(2) 8_656 3 ? T1B X5A T1A 0.0(2) 6_656 6_656 ? T1B X5A T1B 132.1(7) 6_656 1_554 ? T1A X5A T1B 132.1(7) 6_656 1_554 ? T1B X5A T1A 132.1(7) 6_656 1_554 ? T1A X5A T1A 132.1(7) 6_656 1_554 ? T1B X5A T1A 0.00(13) 1_554 1_554 ? T1B X5A Ce2 108.77(16) 6_656 1_554 ? T1A X5A Ce2 108.77(16) 6_656 1_554 ? T1B X5A Ce2 101.77(16) 1_554 1_554 ? T1A X5A Ce2 101.77(16) 1_554 1_554 ? T1B X5A Ce2 101.77(16) 6_656 6_656 ? T1A X5A Ce2 101.77(16) 6_656 6_656 ? T1B X5A Ce2 108.77(16) 1_554 6_656 ? T1A X5A Ce2 108.77(16) 1_554 6_656 ? Ce2 X5A Ce2 99.4(4) 1_554 6_656 ? T1B X5B T1A 0.0(2) 6_656 6_656 ? T1B X5B T1B 132.1(7) 6_656 1_554 ? T1A X5B T1B 132.1(7) 6_656 1_554 ? T1B X5B T1A 132.1(7) 6_656 1_554 ? T1A X5B T1A 132.1(7) 6_656 1_554 ? T1B X5B T1A 0.00(13) 1_554 1_554 ? T1B X5B Ce2 108.77(16) 6_656 1_554 ? T1A X5B Ce2 108.77(16) 6_656 1_554 ? T1B X5B Ce2 101.77(16) 1_554 1_554 ? T1A X5B Ce2 101.77(16) 1_554 1_554 ? T1B X5B Ce2 101.77(16) 6_656 6_656 ? T1A X5B Ce2 101.77(16) 6_656 6_656 ? T1B X5B Ce2 108.77(16) 1_554 6_656 ? T1A X5B Ce2 108.77(16) 1_554 6_656 ? Ce2 X5B Ce2 99.4(4) 1_554 6_656 ? T3B N1 T3A 0.00(13) . . ? T3B N1 T4B 131.3(5) . . ? T3A N1 T4B 131.3(5) . . ? T3B N1 T4A 131.3(5) . . ? T3A N1 T4A 131.3(5) . . ? T4B N1 T4A 0.00(15) . . ? T3B N1 T2B 111.7(4) . . ? T3A N1 T2B 111.7(4) . . ? T4B N1 T2B 113.9(4) . . ? T4A N1 T2B 113.9(4) . . ? T3B N1 T2A 111.7(4) . . ? T3A N1 T2A 111.7(4) . . ? T4B N1 T2A 113.9(4) . . ? T4A N1 T2A 113.9(4) . . ? T2B N1 T2A 0.00(11) . . ? T3B N1 Ce2 92.6(3) . 7_556 ? T3A N1 Ce2 92.6(3) . 7_556 ? T4B N1 Ce2 87.3(3) . 7_556 ? T4A N1 Ce2 87.3(3) . 7_556 ? T2B N1 Ce2 110.0(3) . 7_556 ? T2A N1 Ce2 110.0(3) . 7_556 ? T3B N2 T3A 0.00(12) 8_656 8_656 ? T3B N2 T3A 122.4(4) 8_656 . ? T3A N2 T3A 122.4(4) 8_656 . ? T3B N2 T3B 122.4(4) 8_656 . ? T3A N2 T3B 122.4(4) 8_656 . ? T3A N2 T3B 0.00(16) . . ? T3B N2 T4B 113.9(4) 8_656 1_565 ? T3A N2 T4B 113.9(4) 8_656 1_565 ? T3A N2 T4B 115.0(4) . 1_565 ? T3B N2 T4B 115.0(4) . 1_565 ? T3B N2 T4A 113.9(4) 8_656 1_565 ? T3A N2 T4A 113.9(4) 8_656 1_565 ? T3A N2 T4A 115.0(4) . 1_565 ? T3B N2 T4A 115.0(4) . 1_565 ? T4B N2 T4A 0.00(11) 1_565 1_565 ? T1B O T1A 0.000(9) 6_656 6_656 ? T1B O Ce2 114.5(3) 6_656 6_666 ? T1A O Ce2 114.5(3) 6_656 6_666 ? T1B O Ce1 107.4(3) 6_656 2_565 ? T1A O Ce1 107.4(3) 6_656 2_565 ? Ce2 O Ce1 127.3(3) 6_666 2_565 ? T1B O Ce2 109.8(3) 6_656 1_564 ? T1A O Ce2 109.8(3) 6_656 1_564 ? Ce2 O Ce2 94.6(2) 6_666 1_564 ? Ce1 O Ce2 100.0(2) 2_565 1_564 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 23.82 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.070 _refine_diff_density_min -2.806 _refine_diff_density_rms 0.214