data_General _audit_creation_date '2009-11-20' _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Toshihiro Yamase' _publ_contact_author_email 'tyamase.modevice@nifty.com' _publ_contact_author_fax '+81-76-267-0468' _publ_contact_author_phone '' _publ_requested_journal 'Materials' #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Coordination of {Mo142} Ring to La3+ Provides Elliptical {Mo134La10} Ring with Variety of Coordination Modes ; loop_ _publ_author_name #_publ_author_footnote _publ_author_address ' Eri Ishikawa ' ; Department of Applied Chemistry College of Engineering Chubu University 1200 Matsumoto, Kasugai, Aichi 487-8501 Japan ; ' Yutaka Yano ' ; Chemical Resources Laboratory Tokyo Institute of Technology 4259 Nagatsuta, Midori-ku, Yokohama 226-8503 Japan ; ' Toshihiro Yamase ' ; (Inc.)MO Device 2-14-10 Kanaiwa-higashi, Kanazawa, 920-0335 Japan ; #============================================================================== data__Mo134La #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'H516 Cl4 La10 Mo134 Na10 O664 ' _chemical_formula_moiety 'H516 Cl4 La10 Mo134 Na10 O664 ' _chemical_formula_weight 25760.40 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,1/2+Y,1/2-Z' 3 '-X,-Y,-Z' 4 '+X,1/2-Y,1/2+Z' #------------------------------------------------------------------------------ _cell_length_a 35.530(16) _cell_length_b 37.05(2) _cell_length_c 36.11(2) _cell_angle_alpha 90.0000 _cell_angle_beta 119.85(2) _cell_angle_gamma 90.0000 _cell_volume 41227(38) _cell_formula_units_Z 2 _cell_measurement_reflns_used 275457 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 30.0 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'platelet' _exptl_crystal_colour 'blue' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 2.075 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 24408.00 _exptl_absorpt_coefficient_mu 2.574 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.510 _exptl_absorpt_correction_T_max 0.773 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 388109 _diffrn_reflns_av_R_equivalents 0.102 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.998 _diffrn_ambient_temperature 173.1 _diffrn_reflns_limit_h_min -46 _diffrn_reflns_limit_h_max 46 _diffrn_reflns_limit_k_min -48 _diffrn_reflns_limit_k_max 43 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_limit_l_max 46 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 94422 _reflns_number_gt 52411 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0923 _refine_ls_R_factor_all 0.1606 _refine_ls_wR_factor_ref 0.2841 _refine_ls_hydrogen_treatment ? _refine_ls_number_reflns 94422 _refine_ls_number_parameters 1940 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1629P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0020 _refine_diff_density_max 8.97 _refine_diff_density_min -6.13 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Mo' 'Mo' -1.683 0.686 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'La' 'La' -0.287 2.452 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Cl' 'Cl' 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Na' 'Na' 0.036 0.025 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 La(1) La 0.62613(4) 0.80280(4) 0.82326(4) 0.0618(3) Uani 1.00 1 d . . . La(2) La 0.64313(5) 0.96425(4) 1.03692(4) 0.0653(3) Uani 1.00 1 d . . . La(3) La 0.69956(3) 0.99987(3) 0.60102(3) 0.0367(2) Uani 1.00 1 d . . . La(4) La 0.59711(3) 1.10378(2) 0.70476(3) 0.0333(2) Uani 1.00 1 d . . . La(5) La 0.76273(4) 1.26433(3) 0.94961(4) 0.0471(2) Uani 1.00 1 d . . . Mo(1) Mo 0.86174(5) 0.76006(5) 0.67490(6) 0.0486(3) Uani 1.00 1 d . . . Mo(2) Mo 0.66977(4) 0.81246(4) 0.62309(5) 0.0384(3) Uani 1.00 1 d . . . Mo(3) Mo 0.52792(4) 0.89087(3) 0.64938(4) 0.0262(2) Uani 1.00 1 d . . . Mo(4) Mo 0.49795(4) 0.99419(3) 0.76337(4) 0.0260(2) Uani 1.00 1 d . . . Mo(5) Mo 0.58489(4) 1.09550(3) 0.92609(4) 0.0307(2) Uani 1.00 1 d . . . Mo(6) Mo 0.73326(5) 1.18816(4) 1.07852(5) 0.0377(3) Uani 1.00 1 d . . . Mo(7) Mo 0.92696(5) 1.23403(5) 1.22770(5) 0.0444(3) Uani 1.00 1 d . . . Mo(8) Mo 0.90635(5) 0.68043(4) 0.68087(6) 0.0482(4) Uani 1.00 1 d . . . Mo(9) Mo 0.78622(5) 0.69512(4) 0.63439(6) 0.0499(4) Uani 1.00 1 d . . . Mo(10) Mo 0.67232(4) 0.72159(4) 0.59535(5) 0.0409(3) Uani 1.00 1 d . . . Mo(11) Mo 0.56680(4) 0.76340(3) 0.58237(4) 0.0300(2) Uani 1.00 1 d . . . Mo(12) Mo 0.48789(4) 0.81266(3) 0.60080(4) 0.0253(2) Uani 1.00 1 d . . . Mo(13) Mo 0.43533(4) 0.86842(3) 0.64925(4) 0.0243(2) Uani 1.00 1 d . . . Mo(14) Mo 0.41629(4) 0.92816(3) 0.71974(4) 0.0244(2) Uani 1.00 1 d . . . Mo(15) Mo 0.43712(4) 0.99526(3) 0.81410(4) 0.0236(2) Uani 1.00 1 d . . . Mo(16) Mo 0.49182(4) 1.05398(3) 0.90854(4) 0.0252(2) Uani 1.00 1 d . . . Mo(17) Mo 0.56004(4) 1.11634(3) 1.00021(4) 0.0264(2) Uani 1.00 1 d . . . Mo(18) Mo 0.63865(4) 1.17478(4) 1.08688(4) 0.0288(2) Uani 1.00 1 d . . . Mo(19) Mo 0.74153(4) 1.21874(4) 1.17762(4) 0.0355(3) Uani 1.00 1 d . . . Mo(20) Mo 0.85428(4) 1.24033(5) 1.25928(5) 0.0424(3) Uani 1.00 1 d . . . Mo(21) Mo 0.97349(5) 1.25523(5) 1.33140(5) 0.0509(4) Uani 1.00 1 d . . . Mo(22) Mo 0.90706(5) 0.73724(5) 0.61013(6) 0.0534(4) Uani 1.00 1 d . . . Mo(23) Mo 0.78386(5) 0.75425(5) 0.56390(6) 0.0502(4) Uani 1.00 1 d . . . Mo(24) Mo 0.67732(4) 0.79122(4) 0.53942(5) 0.0425(3) Uani 1.00 1 d . . . Mo(25) Mo 0.57684(4) 0.83509(4) 0.53048(4) 0.0314(2) Uani 1.00 1 d . . . Mo(26) Mo 0.49111(4) 0.87983(3) 0.54246(4) 0.0247(2) Uani 1.00 1 d . . . Mo(27) Mo 0.43128(4) 0.93903(3) 0.59023(4) 0.0238(2) Uani 1.00 1 d . . . Mo(28) Mo 0.41408(4) 0.99882(3) 0.66177(4) 0.0243(2) Uani 1.00 1 d . . . Mo(29) Mo 0.43119(4) 1.06156(3) 0.74972(4) 0.0245(2) Uani 1.00 1 d . . . Mo(30) Mo 0.47699(4) 1.12285(3) 0.84184(4) 0.0243(2) Uani 1.00 1 d . . . Mo(31) Mo 0.55028(4) 1.18399(3) 0.93435(4) 0.0240(2) Uani 1.00 1 d . . . Mo(32) Mo 0.64258(4) 1.23352(3) 1.01899(4) 0.0284(2) Uani 1.00 1 d . . . Mo(33) Mo 0.74386(4) 1.27593(4) 1.10706(4) 0.0325(2) Uani 1.00 1 d . . . Mo(34) Mo 0.85096(4) 1.30470(4) 1.19366(5) 0.0363(3) Uani 1.00 1 d . . . Mo(35) Mo 0.97422(4) 1.32038(4) 1.26850(5) 0.0444(3) Uani 1.00 1 d . . . Mo(36) Mo 0.75902(5) 0.72378(6) 0.71581(6) 0.0635(5) Uani 1.00 1 d . . . Mo(37) Mo 0.65320(4) 0.73913(4) 0.67250(5) 0.0369(3) Uani 1.00 1 d . . . Mo(38) Mo 0.59133(4) 0.79002(4) 0.69565(4) 0.0333(2) Uani 1.00 1 d . . . Mo(39) Mo 0.51810(5) 0.86812(4) 0.76320(4) 0.0352(3) Uani 1.00 1 d . . . Mo(40) Mo 0.49442(4) 0.92361(3) 0.82068(4) 0.0241(2) Uani 1.00 1 d . . . Mo(41) Mo 0.55293(4) 0.97329(3) 0.90771(4) 0.0257(2) Uani 1.00 1 d . . . Mo(42) Mo 0.66685(4) 1.07532(4) 1.07399(5) 0.0365(3) Uani 1.00 1 d . . . Mo(43) Mo 0.72833(4) 1.13280(4) 1.15248(4) 0.0356(3) Uani 1.00 1 d . . . Mo(44) Mo 0.83290(5) 1.14740(5) 1.21956(7) 0.0657(5) Uani 1.00 1 d . . . Mo(45) Mo 0.96538(6) 0.82803(6) 0.65731(9) 0.0854(7) Uani 1.00 1 d . . . Mo(46) Mo 0.85945(5) 0.81563(5) 0.59813(6) 0.0551(4) Uani 1.00 1 d . . . Mo(47) Mo 0.76869(5) 0.85473(5) 0.58500(7) 0.0648(5) Uani 1.00 1 d . . . Mo(48) Mo 0.60362(4) 0.92441(4) 0.58306(4) 0.0306(2) Uani 1.00 1 d . . . Mo(49) Mo 0.51870(4) 0.96090(3) 0.58487(4) 0.0238(2) Uani 1.00 1 d . . . Mo(50) Mo 0.51153(4) 1.01532(3) 0.65426(4) 0.0273(2) Uani 1.00 1 d . . . Mo(51) Mo 0.53284(5) 1.10698(4) 0.77484(5) 0.0368(3) Uani 1.00 1 d . . . Mo(52) Mo 0.56448(4) 1.16496(3) 0.85430(4) 0.0244(2) Uani 1.00 1 d . . . Mo(53) Mo 0.65653(4) 1.20069(3) 0.92925(4) 0.0273(2) Uani 1.00 1 d . . . Mo(54) Mo 0.83463(5) 1.27058(4) 1.08454(5) 0.0390(3) Uani 1.00 1 d . . . Mo(55) Mo 0.92555(5) 1.30407(4) 1.16559(5) 0.0408(3) Uani 1.00 1 d . . . Mo(56) Mo 1.03175(5) 1.29568(6) 1.20508(6) 0.0653(5) Uani 1.00 1 d . . . Mo(57) Mo 0.8226 0.7274 0.8365 0.165 Uiso 1.00 1 d R . . Mo(58) Mo 0.70189(6) 0.75021(7) 0.77971(6) 0.0688(5) Uani 1.00 1 d . . . Mo(59) Mo 0.59262(5) 0.88298(4) 0.88319(5) 0.0393(3) Uani 1.00 1 d . . . Mo(60) Mo 0.78155(5) 1.05503(5) 1.16750(7) 0.0656(5) Uani 1.00 1 d . . . Mo(61) Mo 0.8980 1.0610 1.2463 0.171 Uiso 1.00 1 d R . . Mo(62) Mo 0.9928 0.9268 0.6783 0.171 Uiso 1.00 1 d R . . Mo(63) Mo 0.87708(6) 0.90253(6) 0.62441(10) 0.0949(8) Uani 1.00 1 d . . . Mo(64) Mo 0.60277(4) 1.02042(4) 0.62760(4) 0.0308(2) Uani 1.00 1 d . . . Mo(65) Mo 0.63715(4) 1.16422(4) 0.81833(4) 0.0327(2) Uani 1.00 1 d . . . Mo(66) Mo 0.94434(6) 1.27971(7) 1.08652(7) 0.0698(5) Uani 1.00 1 d . . . Mo(67) Mo 1.0677 1.2675 1.1192 0.165 Uiso 1.00 1 d R . . Cl(1) Cl 0.67870(16) 0.93397(15) 1.00265(17) 0.0593(12) Uiso 1.00 1 d . . . Cl(2) Cl 0.7201(2) 0.9736(2) 1.0839(2) 0.096(2) Uiso 1.00 1 d . . . Na(1) Na 0.5613(3) 1.0281(3) 1.0772(4) 0.104(3) Uani 1.00 1 d . . . Na(2) Na 0.6553(5) 0.8946(3) 0.5172(5) 0.133(5) Uani 1.00 1 d . . . Na(3) Na 0.4980(3) 0.5832(3) 0.9490(4) 0.105(3) Uani 1.00 1 d . . . Na(4) Na 0.4955(4) 0.7740(3) 0.7103(4) 0.109(3) Uani 1.00 1 d . . . Na(5) Na 0.5514(4) 0.5991(3) 0.8450(4) 0.128(4) Uani 1.00 1 d . . . O(1) O 0.8686(4) 0.7631(3) 0.7246(4) 0.057(3) Uiso 1.00 1 d . . . O(2) O 0.6944(3) 0.8526(3) 0.6362(4) 0.050(3) Uiso 1.00 1 d . . . O(3) O 0.5632(2) 0.8748(2) 0.6986(3) 0.028(2) Uiso 1.00 1 d . . . O(4) O 0.5354(3) 1.0169(2) 0.7566(3) 0.031(2) Uiso 1.00 1 d . . . O(5) O 0.6209(3) 1.0614(2) 0.9486(3) 0.036(2) Uiso 1.00 1 d . . . O(6) O 0.7561(3) 1.1878(3) 1.0477(3) 0.046(2) Uiso 1.00 1 d . . . O(7) O 0.9357(3) 1.1884(3) 1.2316(4) 0.052(3) Uiso 1.00 1 d . . . O(8) O 0.8896(4) 0.6377(3) 0.6736(4) 0.058(3) Uiso 1.00 1 d . . . O(9) O 0.7873(4) 0.6495(3) 0.6321(4) 0.056(3) Uiso 1.00 1 d . . . O(10) O 0.6421(3) 0.6844(3) 0.5804(3) 0.044(2) Uiso 1.00 1 d . . . O(11) O 0.5504(3) 0.7218(3) 0.5666(3) 0.037(2) Uiso 1.00 1 d . . . O(12) O 0.4462(3) 0.7860(2) 0.5917(3) 0.031(2) Uiso 1.00 1 d . . . O(13) O 0.4016(3) 0.8335(2) 0.6337(3) 0.030(2) Uiso 1.00 1 d . . . O(14) O 0.3774(3) 0.9108(2) 0.7284(3) 0.034(2) Uiso 1.00 1 d . . . O(15) O 0.3983(3) 0.9707(2) 0.8165(3) 0.031(2) Uiso 1.00 1 d . . . O(16) O 0.4691(3) 1.0493(2) 0.9392(3) 0.032(2) Uiso 1.00 1 d . . . O(17) O 0.5222(3) 1.1029(2) 1.0121(3) 0.032(2) Uiso 1.00 1 d . . . O(18) O 0.6222(3) 1.1789(3) 1.1228(3) 0.041(2) Uiso 1.00 1 d . . . O(19) O 0.7119(3) 1.2180(3) 1.2018(3) 0.045(2) Uiso 1.00 1 d . . . O(20) O 0.8554(4) 1.2460(3) 1.3062(4) 0.053(3) Uiso 1.00 1 d . . . O(21) O 0.9567(4) 1.2584(4) 1.3669(4) 0.062(3) Uiso 1.00 1 d . . . O(22) O 0.8911(4) 0.7329(3) 0.5585(4) 0.061(3) Uiso 1.00 1 d . . . O(23) O 0.7830(4) 0.7487(3) 0.5168(4) 0.060(3) Uiso 1.00 1 d . . . O(24) O 0.6469(4) 0.7966(3) 0.4870(4) 0.052(3) Uiso 1.00 1 d . . . O(25) O 0.5663(3) 0.8365(3) 0.4794(3) 0.037(2) Uiso 1.00 1 d . . . O(26) O 0.4518(3) 0.8964(2) 0.4952(3) 0.036(2) Uiso 1.00 1 d . . . O(27) O 0.3962(3) 0.9486(2) 0.5390(3) 0.032(2) Uiso 1.00 1 d . . . O(28) O 0.3735(3) 1.0271(2) 0.6343(3) 0.034(2) Uiso 1.00 1 d . . . O(29) O 0.3865(3) 1.0802(3) 0.7092(3) 0.038(2) Uiso 1.00 1 d . . . O(30) O 0.4470(3) 1.1598(2) 0.8307(3) 0.035(2) Uiso 1.00 1 d . . . O(31) O 0.5104(2) 1.2129(2) 0.9048(3) 0.028(2) Uiso 1.00 1 d . . . O(32) O 0.6297(3) 1.2776(3) 1.0133(3) 0.038(2) Uiso 1.00 1 d . . . O(33) O 0.7134(3) 1.3125(3) 1.0861(3) 0.042(2) Uiso 1.00 1 d . . . O(34) O 0.8500(3) 1.3496(3) 1.1960(3) 0.046(2) Uiso 1.00 1 d . . . O(35) O 0.9581(4) 1.3639(3) 1.2612(4) 0.052(3) Uiso 1.00 1 d . . . O(36) O 0.7360(5) 0.6659(4) 0.7144(5) 0.081(4) Uiso 1.00 1 d . . . O(37) O 0.7707(4) 0.7694(3) 0.7102(4) 0.061(3) Uiso 1.00 1 d . . . O(38) O 0.6334(3) 0.6971(3) 0.6670(3) 0.045(2) Uiso 1.00 1 d . . . O(39) O 0.5582(3) 0.7339(3) 0.6945(3) 0.042(2) Uiso 1.00 1 d . . . O(40) O 0.6153(3) 0.8277(3) 0.6911(3) 0.045(2) Uiso 1.00 1 d . . . O(41) O 0.4735(3) 0.8300(3) 0.7778(3) 0.044(2) Uiso 1.00 1 d . . . O(42) O 0.5459(3) 0.9017(2) 0.7564(3) 0.037(2) Uiso 1.00 1 d . . . O(43) O 0.4599(3) 0.9000(2) 0.8307(3) 0.030(2) Uiso 1.00 1 d . . . O(44) O 0.5116(3) 0.9392(2) 0.9308(3) 0.033(2) Uiso 1.00 1 d . . . O(45) O 0.5767(3) 0.9968(2) 0.8850(3) 0.031(2) Uiso 1.00 1 d . . . O(46) O 0.6399(3) 1.0649(3) 1.1213(3) 0.040(2) Uiso 1.00 1 d . . . O(47) O 0.6896(3) 1.0865(3) 1.0451(4) 0.052(3) Uiso 1.00 1 d . . . O(48) O 0.7099(3) 1.1273(3) 1.1860(3) 0.039(2) Uiso 1.00 1 d . . . O(49) O 0.8120(4) 1.1323(4) 1.2680(4) 0.067(3) Uiso 1.00 1 d . . . O(50) O 0.8411(4) 1.1612(3) 1.1766(4) 0.053(3) Uiso 1.00 1 d . . . O(51) O 0.9582(5) 0.8380(5) 0.5934(5) 0.089(5) Uiso 1.00 1 d . . . O(52) O 0.9648(4) 0.8158(3) 0.7059(4) 0.057(3) Uiso 1.00 1 d . . . O(53) O 0.8539(5) 0.8177(4) 0.5496(5) 0.078(4) Uiso 1.00 1 d . . . O(54) O 0.7558(7) 0.8606(6) 0.5171(7) 0.119(7) Uiso 1.00 1 d . . . O(55) O 0.7812(5) 0.8384(4) 0.6394(5) 0.078(4) Uiso 1.00 1 d . . . O(56) O 0.7584(6) 0.8974(5) 0.5885(6) 0.099(5) Uiso 1.00 1 d . . . O(57) O 0.5696(3) 0.9501(3) 0.5144(3) 0.046(2) Uiso 1.00 1 d . . . O(58) O 0.6233(3) 0.9050(3) 0.6314(3) 0.039(2) Uiso 1.00 1 d . . . O(59) O 0.4880(3) 0.9797(2) 0.5359(3) 0.033(2) Uiso 1.00 1 d . . . O(60) O 0.4694(3) 1.0516(3) 0.5958(3) 0.040(2) Uiso 1.00 1 d . . . O(61) O 0.5379(3) 0.9834(2) 0.6916(3) 0.031(2) Uiso 1.00 1 d . . . O(62) O 0.4935(3) 1.1565(3) 0.7374(3) 0.047(2) Uiso 1.00 1 d . . . O(63) O 0.5622(3) 1.0733(2) 0.8117(3) 0.035(2) Uiso 1.00 1 d . . . O(64) O 0.5345(3) 1.2017(2) 0.8296(3) 0.029(2) Uiso 1.00 1 d . . . O(65) O 0.6210(3) 1.2550(2) 0.8963(3) 0.033(2) Uiso 1.00 1 d . . . O(66) O 0.6783(3) 1.1609(3) 0.9535(3) 0.040(2) Uiso 1.00 1 d . . . O(67) O 0.8224(4) 1.3328(3) 1.0682(4) 0.056(3) Uiso 1.00 1 d . . . O(68) O 0.8460(3) 1.2272(3) 1.1029(4) 0.050(3) Uiso 1.00 1 d . . . O(69) O 0.9186(4) 1.3481(3) 1.1568(4) 0.053(3) Uiso 1.00 1 d . . . O(70) O 1.0256(4) 1.3539(4) 1.1891(5) 0.072(4) Uiso 1.00 1 d . . . O(71) O 1.0299(4) 1.2493(3) 1.2198(4) 0.062(3) Uiso 1.00 1 d . . . O(72) O 0.8080 0.6869 0.8467 0.165 Uiso 1.00 1 d R . . O(73) O 0.8339 0.7857 0.8174 0.165 Uiso 1.00 1 d R . . O(74) O 0.8771 0.7347 0.8338 0.165 Uiso 1.00 1 d R . . O(75) O 0.8468 0.7515 0.8867 0.165 Uiso 1.00 1 d R . . O(76) O 0.6871(5) 0.7122(4) 0.7873(5) 0.082(4) Uiso 1.00 1 d . . . O(77) O 0.7199(5) 0.8026(5) 0.7571(5) 0.091(5) Uiso 1.00 1 d . . . O(78) O 0.5707(4) 0.8522(3) 0.9035(4) 0.062(3) Uiso 1.00 1 d . . . O(79) O 0.6351(4) 0.9019(3) 0.9298(4) 0.053(3) Uiso 1.00 1 d . . . O(80) O 0.6081(4) 0.9289(3) 0.8501(4) 0.060(3) Uiso 1.00 1 d . . . O(81) O 0.7670(9) 1.0405(8) 1.2056(10) 0.170(10) Uiso 1.00 1 d . . . O(82) O 0.7657(7) 1.0216(7) 1.1365(8) 0.134(8) Uiso 1.00 1 d . . . O(83) O 0.7954(7) 1.0818(6) 1.1178(7) 0.132(7) Uiso 1.00 1 d . . . O(84) O 0.8852 1.0575 1.2832 0.171 Uiso 1.00 1 d R . . O(85) O 0.9087 1.0802 1.2019 0.171 Uiso 1.00 1 d R . . O(86) O 0.9128 1.0205 1.2456 0.171 Uiso 1.00 1 d R . . O(87) O 0.9468 1.0841 1.2965 0.171 Uiso 1.00 1 d R . . O(88) O 0.9908 0.9271 0.6413 0.171 Uiso 1.00 1 d R . . O(89) O 0.9898 0.9188 0.7297 0.171 Uiso 1.00 1 d R . . O(90) O 0.9880 0.9653 0.7015 0.171 Uiso 1.00 1 d R . . O(91) O 0.8704(11) 0.9100(10) 0.5733(11) 0.202(13) Uiso 1.00 1 d . . . O(92) O 0.8438(8) 0.9343(7) 0.6230(8) 0.145(8) Uiso 1.00 1 d . . . O(93) O 0.8858(10) 0.8844(9) 0.6853(10) 0.186(12) Uiso 1.00 1 d . . . O(94) O 0.5796(3) 1.0449(3) 0.5810(3) 0.039(2) Uiso 1.00 1 d . . . O(95) O 0.6222(3) 0.9793(3) 0.6837(3) 0.046(2) Uiso 1.00 1 d . . . O(96) O 0.6147(3) 1.2025(3) 0.7877(3) 0.041(2) Uiso 1.00 1 d . . . O(97) O 0.6915(3) 1.1769(3) 0.8477(3) 0.047(2) Uiso 1.00 1 d . . . O(98) O 0.6588(3) 1.1156(3) 0.8650(3) 0.048(2) Uiso 1.00 1 d . . . O(99) O 0.9387(6) 1.3232(5) 1.0695(6) 0.101(5) Uiso 1.00 1 d . . . O(100) O 0.9096(5) 1.2584(5) 1.0408(5) 0.089(5) Uiso 1.00 1 d . . . O(101) O 0.9465(5) 1.2239(4) 1.1170(5) 0.086(4) Uiso 1.00 1 d . . . O(102) O 1.0440 1.3216 1.0885 0.165 Uiso 1.00 1 d R . . O(103) O 1.0603 1.2272 1.1395 0.165 Uiso 1.00 1 d R . . O(104) O 1.0792 1.2672 1.0852 0.165 Uiso 1.00 1 d R . . O(105) O 0.8942(3) 0.6920(3) 0.6233(3) 0.048(2) Uiso 1.00 1 d . . . O(106) O 0.7859(3) 0.7065(3) 0.5818(3) 0.049(2) Uiso 1.00 1 d . . . O(107) O 0.6537(3) 0.7446(3) 0.5447(3) 0.041(2) Uiso 1.00 1 d . . . O(108) O 0.5615(3) 0.7851(2) 0.5332(3) 0.031(2) Uiso 1.00 1 d . . . O(109) O 0.4596(2) 0.8418(2) 0.5485(3) 0.027(2) Uiso 1.00 1 d . . . O(110) O 0.4081(2) 0.8955(2) 0.5969(3) 0.027(2) Uiso 1.00 1 d . . . O(111) O 0.3857(2) 0.9666(2) 0.6825(2) 0.026(2) Uiso 1.00 1 d . . . O(112) O 0.4043(2) 1.0273(2) 0.7693(2) 0.0233(19) Uiso 1.00 1 d . . . O(113) O 0.4656(2) 1.0994(2) 0.8810(3) 0.026(2) Uiso 1.00 1 d . . . O(114) O 0.5275(2) 1.1558(2) 0.9611(3) 0.026(2) Uiso 1.00 1 d . . . O(115) O 0.6303(3) 1.2214(2) 1.0645(3) 0.031(2) Uiso 1.00 1 d . . . O(116) O 0.7206(3) 1.2586(2) 1.1424(3) 0.035(2) Uiso 1.00 1 d . . . O(117) O 0.8529(3) 1.2912(3) 1.2445(3) 0.041(2) Uiso 1.00 1 d . . . O(118) O 0.9609(3) 1.3046(3) 1.3097(3) 0.047(2) Uiso 1.00 1 d . . . O(119) O 0.9133(4) 0.7411(3) 0.6796(4) 0.052(3) Uiso 1.00 1 d . . . O(120) O 0.7991(3) 0.7554(3) 0.6369(4) 0.050(3) Uiso 1.00 1 d . . . O(121) O 0.7040(3) 0.7823(3) 0.6112(3) 0.039(2) Uiso 1.00 1 d . . . O(122) O 0.6050(3) 0.8224(2) 0.6025(3) 0.034(2) Uiso 1.00 1 d . . . O(123) O 0.5340(2) 0.8603(2) 0.6106(3) 0.026(2) Uiso 1.00 1 d . . . O(124) O 0.4824(2) 0.9151(2) 0.6563(3) 0.028(2) Uiso 1.00 1 d . . . O(125) O 0.4684(2) 0.9622(2) 0.7126(3) 0.026(2) Uiso 1.00 1 d . . . O(126) O 0.4864(2) 1.0244(2) 0.7984(2) 0.0242(19) Uiso 1.00 1 d . . . O(127) O 0.5307(3) 1.0724(2) 0.8765(3) 0.029(2) Uiso 1.00 1 d . . . O(128) O 0.6002(2) 1.1314(2) 0.9681(2) 0.0249(19) Uiso 1.00 1 d . . . O(129) O 0.6742(3) 1.1786(2) 1.0431(3) 0.036(2) Uiso 1.00 1 d . . . O(130) O 0.7716(3) 1.2190(2) 1.1282(3) 0.036(2) Uiso 1.00 1 d . . . O(131) O 0.8675(3) 1.2413(3) 1.2034(3) 0.041(2) Uiso 1.00 1 d . . . O(132) O 0.9804(3) 1.2553(3) 1.2720(3) 0.041(2) Uiso 1.00 1 d . . . O(133) O 0.9667(3) 0.6758(3) 0.6969(3) 0.047(2) Uiso 1.00 1 d . . . O(134) O 0.8502(3) 0.7032(3) 0.6683(4) 0.051(3) Uiso 1.00 1 d . . . O(135) O 0.7251(3) 0.7047(3) 0.6034(3) 0.045(2) Uiso 1.00 1 d . . . O(136) O 0.6322(3) 0.7523(2) 0.6084(3) 0.035(2) Uiso 1.00 1 d . . . O(137) O 0.5183(2) 0.7860(2) 0.5790(2) 0.0257(19) Uiso 1.00 1 d . . . O(138) O 0.4782(2) 0.8517(2) 0.6329(3) 0.027(2) Uiso 1.00 1 d . . . O(139) O 0.4132(2) 0.8992(2) 0.6765(2) 0.0246(19) Uiso 1.00 1 d . . . O(140) O 0.4464(2) 0.9590(2) 0.7752(2) 0.0228(18) Uiso 1.00 1 d . . . O(141) O 0.4526(2) 1.0282(2) 0.8575(2) 0.0253(19) Uiso 1.00 1 d . . . O(142) O 0.5441(3) 1.0824(2) 0.9508(3) 0.030(2) Uiso 1.00 1 d . . . O(143) O 0.5927(3) 1.1527(2) 1.0426(3) 0.028(2) Uiso 1.00 1 d . . . O(144) O 0.7035(3) 1.1839(2) 1.1290(3) 0.035(2) Uiso 1.00 1 d . . . O(145) O 0.7937(3) 1.2376(3) 1.2188(3) 0.044(2) Uiso 1.00 1 d . . . O(146) O 0.9175(3) 1.2391(3) 1.2814(3) 0.047(2) Uiso 1.00 1 d . . . O(147) O 1.0334(3) 1.2676(3) 1.3639(3) 0.048(2) Uiso 1.00 1 d . . . O(148) O 0.8498(3) 0.7600(3) 0.6006(3) 0.047(2) Uiso 1.00 1 d . . . O(149) O 0.7263(3) 0.7643(3) 0.5463(3) 0.046(2) Uiso 1.00 1 d . . . O(150) O 0.6388(3) 0.8178(3) 0.5581(3) 0.039(2) Uiso 1.00 1 d . . . O(151) O 0.5243(3) 0.8512(2) 0.5276(3) 0.029(2) Uiso 1.00 1 d . . . O(152) O 0.4785(2) 0.9163(2) 0.5793(3) 0.026(2) Uiso 1.00 1 d . . . O(153) O 0.4101(2) 0.9662(2) 0.6196(3) 0.027(2) Uiso 1.00 1 d . . . O(154) O 0.4419(2) 1.0228(2) 0.7193(2) 0.0251(19) Uiso 1.00 1 d . . . O(155) O 0.4432(2) 1.0920(2) 0.7963(3) 0.027(2) Uiso 1.00 1 d . . . O(156) O 0.5328(2) 1.1465(2) 0.8873(2) 0.0243(19) Uiso 1.00 1 d . . . O(157) O 0.5891(2) 1.2110(2) 0.9811(3) 0.027(2) Uiso 1.00 1 d . . . O(158) O 0.7061(3) 1.2401(2) 1.0626(3) 0.036(2) Uiso 1.00 1 d . . . O(159) O 0.7933(3) 1.2942(2) 1.1572(3) 0.034(2) Uiso 1.00 1 d . . . O(160) O 0.9169(3) 1.2998(3) 1.2191(3) 0.039(2) Uiso 1.00 1 d . . . O(161) O 0.9255(3) 0.6874(3) 0.7413(3) 0.043(2) Uiso 1.00 1 d . . . O(162) O 0.7846(3) 0.7032(3) 0.6880(3) 0.048(2) Uiso 1.00 1 d . . . O(163) O 0.6992(3) 0.7244(3) 0.6583(3) 0.039(2) Uiso 1.00 1 d . . . O(164) O 0.5938(3) 0.7621(2) 0.6453(3) 0.033(2) Uiso 1.00 1 d . . . O(165) O 0.5343(3) 0.7990(2) 0.6579(3) 0.029(2) Uiso 1.00 1 d . . . O(166) O 0.4800(2) 0.8546(2) 0.7080(3) 0.027(2) Uiso 1.00 1 d . . . O(167) O 0.4699(2) 0.9030(2) 0.7612(2) 0.0237(19) Uiso 1.00 1 d . . . O(168) O 0.4910(2) 0.9681(2) 0.8511(3) 0.028(2) Uiso 1.00 1 d . . . O(169) O 0.5299(2) 1.0104(2) 0.9243(2) 0.0250(19) Uiso 1.00 1 d . . . O(170) O 0.6087(3) 1.0829(2) 1.0353(3) 0.031(2) Uiso 1.00 1 d . . . O(171) O 0.6705(3) 1.1276(2) 1.1004(3) 0.036(2) Uiso 1.00 1 d . . . O(172) O 0.7709(3) 1.1713(3) 1.1896(3) 0.041(2) Uiso 1.00 1 d . . . O(173) O 0.8549(3) 1.1875(3) 1.2534(3) 0.046(2) Uiso 1.00 1 d . . . O(174) O 0.9172(3) 0.7902(3) 0.6224(3) 0.049(2) Uiso 1.00 1 d . . . O(175) O 0.7966(3) 0.8056(3) 0.5777(3) 0.048(2) Uiso 1.00 1 d . . . O(176) O 0.7141(3) 0.8344(3) 0.5565(3) 0.043(2) Uiso 1.00 1 d . . . O(177) O 0.6003(3) 0.8842(2) 0.5511(3) 0.033(2) Uiso 1.00 1 d . . . O(178) O 0.5365(3) 0.9179(2) 0.5626(3) 0.030(2) Uiso 1.00 1 d . . . O(179) O 0.4785(2) 0.9749(2) 0.6067(3) 0.027(2) Uiso 1.00 1 d . . . O(180) O 0.4623(3) 1.0212(2) 0.6578(3) 0.029(2) Uiso 1.00 1 d . . . O(181) O 0.4789(2) 1.0864(2) 0.7472(3) 0.026(2) Uiso 1.00 1 d . . . O(182) O 0.5153(2) 1.1304(2) 0.8179(3) 0.026(2) Uiso 1.00 1 d . . . O(183) O 0.5919(2) 1.1883(2) 0.9123(2) 0.0256(19) Uiso 1.00 1 d . . . O(184) O 0.6595(3) 1.2260(2) 0.9757(3) 0.032(2) Uiso 1.00 1 d . . . O(185) O 0.7807(3) 1.2767(2) 1.0798(3) 0.036(2) Uiso 1.00 1 d . . . O(186) O 0.8622(3) 1.2950(2) 1.1455(3) 0.032(2) Uiso 1.00 1 d . . . O(187) O 0.9836(3) 1.3108(3) 1.2194(3) 0.041(2) Uiso 1.00 1 d . . . O(188) O 0.6780(3) 0.7943(3) 0.6724(3) 0.037(2) Uiso 1.00 1 d . . . O(189) O 0.5296(2) 0.9594(2) 0.8003(2) 0.0241(19) Uiso 1.00 1 d . . . O(190) O 0.7504(3) 1.1468(3) 1.1061(3) 0.040(2) Uiso 1.00 1 d . . . O(191) O 0.8660(3) 0.8055(3) 0.6620(4) 0.051(3) Uiso 1.00 1 d . . . O(192) O 0.5534(2) 0.9306(2) 0.6457(2) 0.0234(19) Uiso 1.00 1 d . . . O(193) O 0.6017(2) 1.1158(2) 0.8920(3) 0.028(2) Uiso 1.00 1 d . . . O(194) O 0.9344(3) 1.2462(3) 1.1839(3) 0.041(2) Uiso 1.00 1 d . . . O(195) O 0.7945(4) 0.7157(4) 0.7685(4) 0.063(3) Uiso 1.00 1 d . . . O(196) O 0.7102(3) 0.7339(3) 0.7279(4) 0.051(3) Uiso 1.00 1 d . . . O(197) O 0.6455(3) 0.7585(3) 0.7187(3) 0.046(2) Uiso 1.00 1 d . . . O(198) O 0.5958(3) 0.7936(3) 0.7456(3) 0.046(2) Uiso 1.00 1 d . . . O(199) O 0.5540(3) 0.8323(3) 0.7829(3) 0.043(2) Uiso 1.00 1 d . . . O(200) O 0.5338(3) 0.8850(2) 0.8228(3) 0.031(2) Uiso 1.00 1 d . . . O(201) O 0.5483(3) 0.9253(2) 0.8781(3) 0.030(2) Uiso 1.00 1 d . . . O(202) O 0.5962(3) 0.9602(2) 0.9560(3) 0.030(2) Uiso 1.00 1 d . . . O(203) O 0.6697(4) 1.0295(3) 1.0752(4) 0.060(3) Uiso 1.00 1 d . . . O(204) O 0.7235(3) 1.0827(3) 1.1323(3) 0.048(2) Uiso 1.00 1 d . . . O(205) O 0.7860(3) 1.1100(3) 1.1838(3) 0.045(2) Uiso 1.00 1 d . . . O(206) O 0.8720(4) 1.1147(4) 1.2441(4) 0.066(3) Uiso 1.00 1 d . . . O(207) O 1.0062(4) 0.7955(3) 0.6622(4) 0.056(3) Uiso 1.00 1 d . . . O(208) O 0.9066(4) 0.8513(3) 0.6285(4) 0.061(3) Uiso 1.00 1 d . . . O(209) O 0.8321(4) 0.8624(4) 0.6016(4) 0.068(3) Uiso 1.00 1 d . . . O(210) O 0.5788(2) 0.9695(2) 0.5941(3) 0.027(2) Uiso 1.00 1 d . . . O(211) O 0.5433(2) 1.0049(2) 0.6209(3) 0.0257(19) Uiso 1.00 1 d . . . O(212) O 0.5414(3) 1.0547(2) 0.6762(3) 0.036(2) Uiso 1.00 1 d . . . O(213) O 0.5506(3) 1.1050(3) 0.7385(3) 0.042(2) Uiso 1.00 1 d . . . O(214) O 0.5765(3) 1.1458(2) 0.8103(3) 0.029(2) Uiso 1.00 1 d . . . O(215) O 0.6240(3) 1.1824(2) 0.8685(3) 0.031(2) Uiso 1.00 1 d . . . O(216) O 0.6982(3) 1.2205(3) 0.9247(3) 0.038(2) Uiso 1.00 1 d . . . O(217) O 0.8188(3) 1.2669(3) 1.0306(3) 0.047(2) Uiso 1.00 1 d . . . O(218) O 0.8981(3) 1.2864(3) 1.1055(3) 0.048(2) Uiso 1.00 1 d . . . O(219) O 0.9724(3) 1.2934(3) 1.1527(4) 0.050(2) Uiso 1.00 1 d . . . O(220) O 1.0596(4) 1.2919(4) 1.1776(4) 0.070(4) Uiso 1.00 1 d . . . O(221) O 0.7567(6) 0.7472(6) 0.8139(6) 0.111(6) Uiso 1.00 1 d . . . O(222) O 0.6832(5) 0.7802(4) 0.8042(5) 0.079(4) Uiso 1.00 1 d . . . O(223) O 0.6184(4) 0.8565(3) 0.8626(4) 0.057(3) Uiso 1.00 1 d . . . O(224) O 0.8352(7) 1.0510(6) 1.2014(7) 0.121(7) Uiso 1.00 1 d . . . O(225) O 0.9904(4) 0.8687(4) 0.6716(5) 0.074(4) Uiso 1.00 1 d . . . O(226) O 0.9280(7) 0.9215(6) 0.6473(7) 0.124(7) Uiso 1.00 1 d . . . O(227) O 0.6474(3) 0.9470(3) 0.5870(3) 0.042(2) Uiso 1.00 1 d . . . O(228) O 0.6537(3) 1.0097(2) 0.6347(3) 0.031(2) Uiso 1.00 1 d . . . O(229) O 0.6128(3) 1.0537(3) 0.6659(3) 0.045(2) Uiso 1.00 1 d . . . O(230) O 0.6348(3) 1.1329(2) 0.7816(3) 0.036(2) Uiso 1.00 1 d . . . O(231) O 0.9947(6) 1.2682(5) 1.0945(6) 0.097(5) Uiso 1.00 1 d . . . O(232) O 0.5587(8) 0.7540(7) 0.7896(8) 0.150(9) Uiso 1.00 1 d . . . O(233) O 0.6455(12) 0.7366(10) 0.8411(12) 0.222(15) Uiso 1.00 1 d . . . O(234) O 0.5973(9) 0.7840(8) 0.8735(9) 0.161(10) Uiso 1.00 1 d . . . O(235) O 0.6943(12) 0.8023(11) 0.8901(13) 0.231(16) Uiso 1.00 1 d . . . O(236) O 0.6377(7) 0.8623(6) 0.7911(7) 0.130(7) Uiso 1.00 1 d . . . O(237) O 0.6633(10) 0.9001(9) 1.0665(10) 0.189(12) Uiso 1.00 1 d . . . O(238) O 0.5743(5) 0.9241(5) 1.0131(5) 0.092(5) Uiso 1.00 1 d . . . O(239) O 0.6303(6) 0.9671(5) 1.1017(6) 0.105(6) Uiso 1.00 1 d . . . O(240) O 0.6742(4) 1.0051(3) 1.0012(4) 0.055(3) Uiso 1.00 1 d . . . O(241) O 0.5798(4) 1.0101(3) 1.0118(4) 0.054(3) Uiso 1.00 1 d . . . O(242) O 0.6963(3) 0.9585(3) 0.5433(4) 0.050(3) Uiso 1.00 1 d . . . O(243) O 0.7795(7) 1.0037(6) 0.6223(7) 0.123(7) Uiso 1.00 1 d . . . O(244) O 0.7074(3) 1.0345(3) 0.5430(4) 0.049(2) Uiso 1.00 1 d . . . O(245) O 0.6227(3) 1.0215(3) 0.5397(3) 0.045(2) Uiso 1.00 1 d . . . O(246) O 0.7011(4) 1.0678(3) 0.6134(4) 0.054(3) Uiso 1.00 1 d . . . O(247) O 0.7442(7) 0.9428(6) 0.6391(7) 0.127(7) Uiso 1.00 1 d . . . O(248) O 0.7474(5) 1.0124(5) 0.6815(5) 0.091(5) Uiso 1.00 1 d . . . O(249) O 0.6765(4) 1.1165(3) 0.7270(4) 0.054(3) Uiso 1.00 1 d . . . O(250) O 0.5979(4) 1.1287(4) 0.6394(5) 0.072(4) Uiso 1.00 1 d . . . O(251) O 0.5950(5) 1.1745(5) 0.7042(5) 0.090(5) Uiso 1.00 1 d . . . O(252) O 0.5218(4) 1.1271(4) 0.6504(4) 0.069(3) Uiso 1.00 1 d . . . O(253) O 0.6350(6) 1.0550(5) 0.7579(6) 0.101(5) Uiso 1.00 1 d . . . O(254) O 0.7570(5) 1.2221(4) 0.8926(5) 0.077(4) Uiso 1.00 1 d . . . O(255) O 0.7715(6) 1.3044(5) 0.8959(6) 0.102(5) Uiso 1.00 1 d . . . O(256) O 0.6913(4) 1.2976(4) 0.9013(4) 0.063(3) Uiso 1.00 1 d . . . O(257) O 0.7780(5) 1.3301(5) 0.9772(6) 0.093(5) Uiso 1.00 1 d . . . O(258) O 0.8388(5) 1.2556(5) 0.9641(5) 0.091(5) Uiso 1.00 1 d . . . O(259) O 0.7259(3) 1.2740(3) 0.9941(3) 0.046(2) Uiso 1.00 1 d . . . O(260) O 0.7849(4) 1.2010(3) 0.9872(4) 0.058(3) Uiso 1.00 1 d . . . O(261) O 0.2195(4) 0.6269(4) 0.9003(4) 0.071(4) Uiso 1.00 1 d . . . O(262) O 0.4719(4) 0.6562(4) 0.9273(4) 0.064(3) Uiso 1.00 1 d . . . O(263) O 0.3863(4) 0.8221(4) 0.7185(5) 0.072(4) Uiso 1.00 1 d . . . O(264) O 0.4109(3) 0.7628(3) 0.6885(3) 0.047(2) Uiso 1.00 1 d . . . O(265) O 0.7532(5) 1.1426(4) 0.9311(5) 0.087(4) Uiso 1.00 1 d . . . O(266) O 0.7540(5) 0.9878(5) 0.9313(5) 0.092(5) Uiso 1.00 1 d . . . O(267) O 0.5708(6) 0.8632(5) 1.0723(6) 0.096(5) Uiso 1.00 1 d . . . O(268) O 0.6836(6) 1.0083(5) 1.1703(6) 0.107(6) Uiso 1.00 1 d . . . O(269) O 0.6785(6) 1.1432(5) 1.3509(6) 0.098(5) Uiso 1.00 1 d . . . O(270) O 0.2420(5) 0.6191(5) 0.8358(5) 0.089(5) Uiso 1.00 1 d . . . O(271) O 1.1139(3) 1.6157(3) 1.4300(3) 0.046(2) Uiso 1.00 1 d . . . O(272) O 0.7010(5) 1.1079(5) 1.5312(6) 0.094(5) Uiso 1.00 1 d . . . O(273) O 0.6283(6) 1.1091(5) 1.5855(6) 0.100(5) Uiso 1.00 1 d . . . O(274) O 0.6749(6) 1.0770(6) 1.4003(6) 0.112(6) Uiso 1.00 1 d . . . O(275) O 0.6855(6) 1.0102(5) 1.4617(6) 0.100(5) Uiso 1.00 1 d . . . O(276) O 0.3046(6) 0.6595(5) 0.8287(6) 0.110(6) Uiso 1.00 1 d . . . O(277) O 0.3797(5) 0.8901(5) 0.8299(5) 0.090(5) Uiso 1.00 1 d . . . O(278) O 0.4990(6) 0.8655(5) 0.9176(6) 0.104(6) Uiso 1.00 1 d . . . O(279) O 0.4672(5) 0.7765(4) 0.9696(5) 0.087(4) Uiso 1.00 1 d . . . O(280) O 0.5308(7) 0.8290(6) 0.9911(7) 0.126(7) Uiso 1.00 1 d . . . O(281) O 0.5788(6) 0.6845(5) 0.7621(6) 0.104(6) Uiso 1.00 1 d . . . O(282) O 0.3661(6) 0.7042(5) 0.8938(6) 0.103(5) Uiso 1.00 1 d . . . O(283) O 1.1185(6) 0.8784(6) 1.4361(6) 0.111(6) Uiso 1.00 1 d . . . O(284) O 0.4474(6) 0.8228(5) 0.8451(6) 0.107(6) Uiso 1.00 1 d . . . O(285) O 0.7260(8) 1.0988(7) 0.9889(8) 0.141(8) Uiso 1.00 1 d . . . O(286) O 0.6165(6) 0.9666(6) 0.4550(6) 0.111(6) Uiso 1.00 1 d . . . O(287) O 0.4404(9) 1.2364(8) 1.0307(9) 0.159(10) Uiso 1.00 1 d . . . O(288) O 0.6915(9) 1.1355(8) 1.4548(9) 0.164(10) Uiso 1.00 1 d . . . O(289) O 0.7344(6) 1.3618(5) 1.3099(6) 0.107(6) Uiso 1.00 1 d . . . O(290) O 0.7030(9) 1.4311(8) 1.3403(9) 0.167(10) Uiso 1.00 1 d . . . O(291) O 0.9246(7) 1.1571(6) 1.3334(7) 0.131(7) Uiso 1.00 1 d . . . O(292) O 0.7152(9) 1.0490(8) 0.7269(9) 0.163(10) Uiso 1.00 1 d . . . O(293) O 0.3288(14) 0.7555(12) 1.2381(15) 0.262(19) Uiso 1.00 1 d . . . O(294) O 0.8732(7) 1.1851(6) 1.0396(7) 0.125(7) Uiso 1.00 1 d . . . O(295) O 0.9676(8) 0.6502(7) 0.6137(8) 0.140(8) Uiso 1.00 1 d . . . O(296) O 0.7547(14) 1.3286(13) 0.7820(15) 0.27(2) Uiso 1.00 1 d . . . O(297) O 0.7146(11) 0.8825(10) 0.9282(12) 0.213(14) Uiso 1.00 1 d . . . O(298) O 0.6781(9) 0.9707(8) 0.9318(9) 0.163(10) Uiso 1.00 1 d . . . O(299) O 0.4489(4) 0.7040(4) 0.9728(4) 0.066(3) Uiso 1.00 1 d . . . O(300) O 0.6911(7) 1.0713(6) 1.2441(7) 0.122(7) Uiso 1.00 1 d . . . O(301) O 0.6869(8) 0.9724(7) 1.2388(8) 0.146(8) Uiso 1.00 1 d . . . O(302) O 0.6319(10) 1.1459(9) 1.5206(11) 0.192(12) Uiso 1.00 1 d . . . O(303) O 0.6406(11) 1.3143(9) 0.7171(11) 0.197(13) Uiso 1.00 1 d . . . O(304) O 0.7698(12) 0.7939(11) 0.8839(13) 0.226(15) Uiso 1.00 1 d . . . O(305) O 0.6156(10) 1.2273(8) 0.6682(10) 0.177(11) Uiso 1.00 1 d . . . O(306) O 0.8857(18) 1.4195(16) 1.2046(18) 0.33(2) Uiso 1.00 1 d . . . O(307) O 0.9645(15) 0.7733(13) 0.5429(16) 0.28(2) Uiso 1.00 1 d . . . O(308) O 0.7658(8) 0.9560(7) 0.5288(8) 0.145(8) Uiso 1.00 1 d . . . O(309) O 0.7154(9) 0.7017(8) 0.9542(9) 0.162(10) Uiso 1.00 1 d . . . O(310) O 0.5045(10) 0.7004(9) 0.8792(10) 0.179(11) Uiso 1.00 1 d . . . O(311) O 0.8092(12) 0.6204(10) 0.9845(12) 0.217(14) Uiso 1.00 1 d . . . O(312) O 0.6262(7) 1.0226(7) 0.8465(8) 0.135(8) Uiso 1.00 1 d . . . O(313) O 0.6376(10) 0.9166(9) 1.1918(10) 0.182(11) Uiso 1.00 1 d . . . O(314) O 0.6825(9) 1.0116(8) 1.2982(9) 0.168(10) Uiso 1.00 1 d . . . O(315) O 1.0491(13) 1.1788(12) 1.2205(14) 0.251(18) Uiso 1.00 1 d . . . O(316) O 0.7602(9) 1.0266(8) 1.0439(9) 0.169(10) Uiso 1.00 1 d . . . O(317) O 0.842(2) 0.9135(18) 1.203(2) 0.38(3) Uiso 1.00 1 d . . . O(318) O 0.9669(16) 0.6992(14) 0.5444(16) 0.29(2) Uiso 1.00 1 d . . . O(319) O 0.7830(15) 0.6445(14) 1.2152(16) 0.29(2) Uiso 1.00 1 d . . . O(320) O 0.8249(14) 0.8522(12) 1.0538(15) 0.262(19) Uiso 1.00 1 d . . . O(321) O 0.8120(18) 1.4025(16) 1.2459(19) 0.34(2) Uiso 1.00 1 d . . . O(322) O 0.8336(18) 0.7321(16) 0.9658(19) 0.34(2) Uiso 1.00 1 d . . . O(323) O 0.6865(10) 0.7685(9) 0.9530(10) 0.185(12) Uiso 1.00 1 d . . . O(324) O 0.7036(18) 1.0468(16) 0.9289(19) 0.33(2) Uiso 1.00 1 d . . . O(325) O 0.7570(19) 1.2415(16) 0.7956(19) 0.34(2) Uiso 1.00 1 d . . . O(326) O 0.3033(17) 1.1856(15) 0.9938(18) 0.31(2) Uiso 1.00 1 d . . . O(327) O 0.8268(18) 0.9887(16) 0.7334(19) 0.34(2) Uiso 1.00 1 d . . . O(328) O 0.602(2) 0.6345(19) 0.916(2) 0.38(3) Uiso 1.00 1 d . . . O(329) O 0.708(2) 0.9413(18) 1.364(2) 0.37(3) Uiso 1.00 1 d . . . O(330) O 0.6383(16) 0.6885(15) 0.8902(17) 0.30(2) Uiso 1.00 1 d . . . O(331) O 1.0101(17) 1.0940(16) 0.7295(18) 0.32(2) Uiso 1.00 1 d . . . O(332) O 0.6691(16) 0.8620(14) 1.2367(17) 0.30(2) Uiso 1.00 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 La(1) 0.0750(7) 0.0681(8) 0.0376(5) 0.0469(6) 0.0245(5) 0.0042(5) La(2) 0.0732(8) 0.0539(7) 0.0612(8) 0.0027(6) 0.0276(6) 0.0000(6) La(3) 0.0335(4) 0.0393(5) 0.0401(5) -0.0051(3) 0.0203(4) -0.0031(4) La(4) 0.0466(5) 0.0288(4) 0.0366(4) -0.0126(3) 0.0300(4) -0.0087(3) La(5) 0.0521(6) 0.0521(6) 0.0465(6) -0.0095(4) 0.0316(5) -0.0033(5) Mo(1) 0.0415(8) 0.0437(9) 0.0675(11) -0.0006(6) 0.0323(7) -0.0040(8) Mo(2) 0.0347(7) 0.0366(7) 0.0470(8) -0.0072(5) 0.0227(6) -0.0122(6) Mo(3) 0.0343(6) 0.0214(6) 0.0280(6) -0.0066(4) 0.0193(5) -0.0039(5) Mo(4) 0.0337(6) 0.0215(6) 0.0294(6) 0.0013(4) 0.0206(5) 0.0028(5) Mo(5) 0.0407(7) 0.0245(6) 0.0377(7) 0.0050(5) 0.0279(6) 0.0051(5) Mo(6) 0.0435(7) 0.0375(7) 0.0448(8) 0.0024(6) 0.0316(6) 0.0019(6) Mo(7) 0.0380(7) 0.0502(9) 0.0533(9) 0.0017(6) 0.0290(7) -0.0017(7) Mo(8) 0.0299(7) 0.0467(9) 0.0727(11) -0.0023(6) 0.0291(7) -0.0147(8) Mo(9) 0.0305(7) 0.0446(9) 0.0813(12) -0.0024(6) 0.0330(7) -0.0143(8) Mo(10) 0.0286(6) 0.0407(8) 0.0600(9) -0.0061(5) 0.0271(6) -0.0203(7) Mo(11) 0.0293(6) 0.0271(6) 0.0408(7) -0.0058(5) 0.0229(5) -0.0127(5) Mo(12) 0.0285(6) 0.0207(6) 0.0351(6) -0.0044(4) 0.0221(5) -0.0065(5) Mo(13) 0.0305(6) 0.0191(5) 0.0309(6) -0.0044(4) 0.0210(5) -0.0049(4) Mo(14) 0.0305(6) 0.0189(5) 0.0309(6) -0.0021(4) 0.0206(5) -0.0029(4) Mo(15) 0.0319(6) 0.0177(5) 0.0294(6) -0.0004(4) 0.0213(5) -0.0018(4) Mo(16) 0.0365(6) 0.0183(5) 0.0307(6) -0.0010(4) 0.0242(5) -0.0011(4) Mo(17) 0.0342(6) 0.0230(6) 0.0283(6) -0.0008(4) 0.0203(5) 0.0006(5) Mo(18) 0.0296(6) 0.0321(7) 0.0293(6) -0.0008(5) 0.0182(5) -0.0015(5) Mo(19) 0.0277(6) 0.0506(8) 0.0329(7) -0.0021(5) 0.0187(5) -0.0043(6) Mo(20) 0.0282(6) 0.0668(10) 0.0367(7) -0.0032(6) 0.0195(6) -0.0052(7) Mo(21) 0.0282(7) 0.0841(13) 0.0445(8) -0.0039(7) 0.0211(6) -0.0083(8) Mo(22) 0.0281(7) 0.0804(12) 0.0551(10) -0.0028(7) 0.0233(7) -0.0126(9) Mo(23) 0.0291(7) 0.0652(11) 0.0627(10) -0.0032(6) 0.0276(7) -0.0154(8) Mo(24) 0.0298(7) 0.0537(9) 0.0521(9) -0.0035(6) 0.0265(6) -0.0118(7) Mo(25) 0.0311(6) 0.0339(7) 0.0386(7) -0.0072(5) 0.0244(5) -0.0118(5) Mo(26) 0.0280(6) 0.0248(6) 0.0258(6) -0.0050(4) 0.0168(5) -0.0062(5) Mo(27) 0.0280(5) 0.0209(5) 0.0264(6) -0.0025(4) 0.0165(5) -0.0027(4) Mo(28) 0.0293(6) 0.0213(6) 0.0265(6) 0.0002(4) 0.0170(5) -0.0007(4) Mo(29) 0.0307(6) 0.0178(5) 0.0287(6) 0.0024(4) 0.0176(5) -0.0003(4) Mo(30) 0.0335(6) 0.0162(5) 0.0315(6) 0.0002(4) 0.0223(5) -0.0015(4) Mo(31) 0.0316(6) 0.0187(5) 0.0280(6) -0.0002(4) 0.0196(5) -0.0021(4) Mo(32) 0.0367(6) 0.0237(6) 0.0304(6) -0.0025(5) 0.0211(5) -0.0051(5) Mo(33) 0.0332(6) 0.0337(7) 0.0351(7) -0.0019(5) 0.0204(5) -0.0061(5) Mo(34) 0.0292(6) 0.0419(8) 0.0418(7) -0.0013(5) 0.0207(6) -0.0115(6) Mo(35) 0.0305(7) 0.0521(9) 0.0559(9) -0.0021(6) 0.0254(6) -0.0169(7) Mo(36) 0.0358(8) 0.0856(14) 0.0656(11) 0.0133(8) 0.0226(8) -0.0094(10) Mo(37) 0.0327(6) 0.0339(7) 0.0495(8) 0.0020(5) 0.0245(6) -0.0062(6) Mo(38) 0.0330(6) 0.0302(7) 0.0387(7) 0.0019(5) 0.0195(5) -0.0096(5) Mo(39) 0.0483(7) 0.0302(7) 0.0307(7) 0.0135(5) 0.0222(6) 0.0005(5) Mo(40) 0.0351(6) 0.0167(5) 0.0280(6) 0.0006(4) 0.0215(5) -0.0000(4) Mo(41) 0.0344(6) 0.0202(6) 0.0286(6) 0.0005(4) 0.0202(5) -0.0009(5) Mo(42) 0.0352(7) 0.0337(7) 0.0427(8) 0.0039(5) 0.0209(6) 0.0030(6) Mo(43) 0.0285(6) 0.0437(8) 0.0367(7) 0.0000(5) 0.0180(5) 0.0069(6) Mo(44) 0.0325(8) 0.0591(11) 0.0811(13) 0.0017(7) 0.0099(8) 0.0046(10) Mo(45) 0.0321(9) 0.0724(14) 0.128(2) -0.0043(8) 0.0220(10) 0.0038(13) Mo(46) 0.0292(7) 0.0715(12) 0.0639(11) -0.0043(7) 0.0227(7) 0.0079(9) Mo(47) 0.0346(8) 0.0540(11) 0.0986(15) -0.0061(7) 0.0276(9) -0.0111(10) Mo(48) 0.0321(6) 0.0305(6) 0.0376(7) -0.0094(5) 0.0238(5) -0.0097(5) Mo(49) 0.0319(6) 0.0206(5) 0.0241(6) -0.0043(4) 0.0180(5) -0.0024(4) Mo(50) 0.0354(6) 0.0238(6) 0.0303(6) -0.0060(5) 0.0221(5) -0.0057(5) Mo(51) 0.0475(7) 0.0357(7) 0.0416(7) -0.0143(6) 0.0331(6) -0.0148(6) Mo(52) 0.0344(6) 0.0169(5) 0.0294(6) -0.0014(4) 0.0215(5) -0.0020(4) Mo(53) 0.0346(6) 0.0230(6) 0.0307(6) -0.0019(4) 0.0210(5) -0.0033(5) Mo(54) 0.0406(7) 0.0423(8) 0.0442(8) -0.0040(6) 0.0287(6) -0.0076(6) Mo(55) 0.0373(7) 0.0431(8) 0.0530(9) -0.0041(6) 0.0307(7) -0.0081(7) Mo(56) 0.0398(8) 0.1007(16) 0.0700(12) -0.0021(9) 0.0384(8) -0.0144(11) Mo(58) 0.0558(10) 0.0980(16) 0.0553(11) 0.0345(10) 0.0297(9) 0.0117(10) Mo(59) 0.0475(8) 0.0331(7) 0.0341(7) 0.0156(6) 0.0180(6) -0.0009(6) Mo(60) 0.0399(8) 0.0457(10) 0.0860(14) 0.0051(7) 0.0123(8) 0.0112(9) Mo(63) 0.0440(10) 0.0612(13) 0.148(2) -0.0089(9) 0.0236(12) 0.0261(14) Mo(64) 0.0399(7) 0.0285(6) 0.0347(7) -0.0122(5) 0.0267(6) -0.0089(5) Mo(65) 0.0412(7) 0.0322(7) 0.0354(7) -0.0080(5) 0.0272(6) -0.0094(5) Mo(66) 0.0534(10) 0.1082(17) 0.0697(12) -0.0138(10) 0.0471(9) -0.0207(11) Na(1) 0.112(8) 0.095(8) 0.116(9) -0.011(6) 0.065(7) 0.003(6) Na(2) 0.154(12) 0.115(10) 0.176(14) -0.028(8) 0.118(11) -0.036(9) Na(3) 0.096(7) 0.109(9) 0.121(9) 0.000(6) 0.062(7) -0.025(7) Na(4) 0.117(9) 0.102(9) 0.116(9) -0.014(7) 0.064(7) -0.016(7) Na(5) 0.138(10) 0.090(9) 0.140(11) -0.008(7) 0.057(9) 0.007(8) #============================================================================== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SHELXS' _computing_structure_refinement 'SHELXL' _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 La(1) O(198) 2.476(12) yes . . La(1) O(199) 2.484(10) yes . . La(1) O(222) 2.58(2) yes . . La(1) O(223) 2.538(15) yes . . La(1) O(232) 2.76(2) yes . . La(1) O(233) 2.54(3) yes . . La(1) O(234) 2.58(3) yes . . La(1) O(235) 2.42(3) yes . . La(1) O(236) 2.62(2) yes . . La(2) Cl(1) 2.438(7) yes . . La(2) Cl(2) 2.420(7) yes . . La(2) O(202) 2.549(9) yes . . La(2) O(203) 2.709(14) yes . . La(2) O(237) 2.56(3) yes . . La(2) O(238) 2.617(19) yes . . La(2) O(239) 2.60(2) yes . . La(2) O(240) 2.567(16) yes . . La(2) O(241) 2.597(13) yes . . La(3) O(227) 2.566(11) yes . . La(3) O(228) 2.497(13) yes . . La(3) O(242) 2.545(14) yes . . La(3) O(243) 2.55(2) yes . . La(3) O(244) 2.586(15) yes . . La(3) O(245) 2.643(9) yes . . La(3) O(246) 2.553(13) yes . . La(3) O(247) 2.59(2) yes . . La(3) O(248) 2.576(17) yes . . La(4) O(212) 2.500(10) yes . . La(4) O(213) 2.492(15) yes . . La(4) O(229) 2.548(13) yes . . La(4) O(230) 2.639(10) yes . . La(4) O(249) 2.564(14) yes . . La(4) O(250) 2.547(19) yes . . La(4) O(251) 2.623(18) yes . . La(4) O(252) 2.556(13) yes . . La(4) O(253) 2.489(19) yes . . La(5) O(216) 2.580(11) yes . . La(5) O(217) 2.595(10) yes . . La(5) O(254) 2.514(18) yes . . La(5) O(255) 2.58(2) yes . . La(5) O(256) 2.570(12) yes . . La(5) O(257) 2.586(19) yes . . La(5) O(258) 2.51(2) yes . . La(5) O(259) 2.550(16) yes . . La(5) O(260) 2.627(13) yes . . Mo(1) O(1) 1.690(16) yes . . Mo(1) O(119) 1.888(15) yes . . Mo(1) O(120) 1.957(11) yes . . Mo(1) O(134) 2.136(13) yes . . Mo(1) O(191) 1.773(13) yes . . Mo(2) O(2) 1.670(12) yes . . Mo(2) O(121) 1.851(13) yes . . Mo(2) O(122) 2.069(11) yes . . Mo(2) O(150) 2.045(11) yes . . Mo(2) O(188) 1.786(12) yes . . Mo(3) O(3) 1.692(8) yes . . Mo(3) O(123) 1.896(11) yes . . Mo(3) O(124) 1.971(11) yes . . Mo(3) O(138) 2.131(9) yes . . Mo(3) O(192) 1.769(10) yes . . Mo(4) O(4) 1.692(12) yes . . Mo(4) O(125) 1.990(9) yes . . Mo(4) O(126) 1.882(11) yes . . Mo(4) O(154) 2.113(7) yes . . Mo(4) O(189) 1.793(8) yes . . Mo(5) O(5) 1.692(10) yes . . Mo(5) O(127) 2.053(8) yes . . Mo(5) O(128) 1.881(9) yes . . Mo(5) O(142) 2.102(13) yes . . Mo(5) O(193) 1.779(12) yes . . Mo(6) O(6) 1.672(16) yes . . Mo(6) O(129) 1.868(9) yes . . Mo(6) O(130) 1.988(9) yes . . Mo(6) O(158) 2.101(10) yes . . Mo(6) O(190) 1.764(11) yes . . Mo(7) O(7) 1.711(13) yes . . Mo(7) O(131) 1.859(11) yes . . Mo(7) O(132) 1.940(9) yes . . Mo(7) O(146) 2.133(16) yes . . Mo(7) O(194) 1.785(14) yes . . Mo(8) O(8) 1.666(14) yes . . Mo(8) O(105) 1.948(14) yes . . Mo(8) O(119) 2.263(13) yes . . Mo(8) O(133) 1.929(13) yes . . Mo(8) O(134) 2.000(14) yes . . Mo(8) O(161) 1.954(13) yes . . Mo(9) O(9) 1.692(13) yes . . Mo(9) O(106) 1.939(15) yes . . Mo(9) O(120) 2.273(13) yes . . Mo(9) O(134) 1.996(11) yes . . Mo(9) O(135) 1.917(11) yes . . Mo(9) O(162) 1.987(15) yes . . Mo(10) O(10) 1.663(11) yes . . Mo(10) O(107) 1.817(12) yes . . Mo(10) O(135) 1.858(13) yes . . Mo(10) O(136) 2.055(13) yes . . Mo(10) O(163) 1.983(11) yes . . Mo(11) O(11) 1.648(10) yes . . Mo(11) O(108) 1.871(12) yes . . Mo(11) O(136) 2.068(10) yes . . Mo(11) O(137) 1.864(11) yes . . Mo(11) O(164) 1.980(10) yes . . Mo(12) O(12) 1.670(10) yes . . Mo(12) O(109) 1.961(9) yes . . Mo(12) O(123) 2.311(10) yes . . Mo(12) O(137) 1.900(12) yes . . Mo(12) O(138) 1.988(11) yes . . Mo(12) O(165) 1.959(8) yes . . Mo(13) O(13) 1.660(9) yes . . Mo(13) O(110) 1.921(9) yes . . Mo(13) O(124) 2.331(10) yes . . Mo(13) O(138) 1.986(12) yes . . Mo(13) O(139) 1.911(11) yes . . Mo(13) O(166) 1.983(8) yes . . Mo(14) O(14) 1.688(13) yes . . Mo(14) O(111) 1.889(8) yes . . Mo(14) O(125) 2.358(11) yes . . Mo(14) O(139) 1.854(10) yes . . Mo(14) O(140) 2.082(8) yes . . Mo(14) O(167) 1.973(7) yes . . Mo(15) O(15) 1.692(11) yes . . Mo(15) O(112) 1.874(8) yes . . Mo(15) O(126) 2.353(11) yes . . Mo(15) O(140) 2.083(10) yes . . Mo(15) O(141) 1.839(9) yes . . Mo(15) O(168) 1.980(8) yes . . Mo(16) O(16) 1.674(13) yes . . Mo(16) O(113) 1.940(9) yes . . Mo(16) O(127) 2.304(13) yes . . Mo(16) O(141) 1.923(8) yes . . Mo(16) O(142) 2.016(8) yes . . Mo(16) O(169) 1.997(9) yes . . Mo(17) O(17) 1.678(13) yes . . Mo(17) O(114) 1.961(8) yes . . Mo(17) O(128) 2.311(12) yes . . Mo(17) O(142) 2.020(10) yes . . Mo(17) O(143) 1.933(9) yes . . Mo(17) O(170) 1.987(8) yes . . Mo(18) O(18) 1.673(15) yes . . Mo(18) O(115) 1.865(10) yes . . Mo(18) O(143) 1.815(8) yes . . Mo(18) O(144) 2.062(9) yes . . Mo(18) O(171) 2.006(10) yes . . Mo(19) O(19) 1.670(16) yes . . Mo(19) O(116) 1.848(10) yes . . Mo(19) O(144) 2.051(9) yes . . Mo(19) O(145) 1.843(9) yes . . Mo(19) O(172) 1.978(11) yes . . Mo(20) O(20) 1.686(16) yes . . Mo(20) O(117) 1.954(11) yes . . Mo(20) O(131) 2.289(15) yes . . Mo(20) O(145) 1.910(9) yes . . Mo(20) O(146) 1.976(12) yes . . Mo(20) O(173) 1.971(12) yes . . Mo(21) O(21) 1.664(19) yes . . Mo(21) O(118) 1.952(12) yes . . Mo(21) O(132) 2.277(14) yes . . Mo(21) O(146) 2.000(9) yes . . Mo(21) O(147) 1.904(11) yes . . Mo(21) O(207) 1.987(13) yes . 3_777 Mo(22) O(22) 1.665(15) yes . . Mo(22) O(105) 1.862(13) yes . . Mo(22) O(119) 2.412(16) yes . . Mo(22) O(147) 1.848(12) yes . 3_777 Mo(22) O(148) 2.065(13) yes . . Mo(22) O(174) 2.004(12) yes . . Mo(23) O(23) 1.699(17) yes . . Mo(23) O(106) 1.872(13) yes . . Mo(23) O(120) 2.412(14) yes . . Mo(23) O(148) 2.050(11) yes . . Mo(23) O(149) 1.851(12) yes . . Mo(23) O(175) 1.962(12) yes . . Mo(24) O(24) 1.659(12) yes . . Mo(24) O(107) 1.972(12) yes . . Mo(24) O(121) 2.298(12) yes . . Mo(24) O(149) 1.912(13) yes . . Mo(24) O(150) 2.055(14) yes . . Mo(24) O(176) 1.960(11) yes . . Mo(25) O(25) 1.688(12) yes . . Mo(25) O(108) 1.949(10) yes . . Mo(25) O(122) 2.321(11) yes . . Mo(25) O(150) 2.016(10) yes . . Mo(25) O(151) 1.913(11) yes . . Mo(25) O(177) 1.987(10) yes . . Mo(26) O(26) 1.692(8) yes . . Mo(26) O(109) 1.880(10) yes . . Mo(26) O(123) 2.272(8) yes . . Mo(26) O(151) 1.853(12) yes . . Mo(26) O(152) 2.097(11) yes . . Mo(26) O(178) 1.988(9) yes . . Mo(27) O(27) 1.675(9) yes . . Mo(27) O(110) 1.882(10) yes . . Mo(27) O(124) 2.338(8) yes . . Mo(27) O(152) 2.081(12) yes . . Mo(27) O(153) 1.871(12) yes . . Mo(27) O(179) 1.986(9) yes . . Mo(28) O(28) 1.654(9) yes . . Mo(28) O(111) 1.937(11) yes . . Mo(28) O(125) 2.326(8) yes . . Mo(28) O(153) 1.894(10) yes . . Mo(28) O(154) 2.009(9) yes . . Mo(28) O(180) 1.973(12) yes . . Mo(29) O(29) 1.681(9) yes . . Mo(29) O(112) 1.922(11) yes . . Mo(29) O(126) 2.325(8) yes . . Mo(29) O(154) 1.958(10) yes . . Mo(29) O(155) 1.887(10) yes . . Mo(29) O(181) 1.971(11) yes . . Mo(30) O(30) 1.657(10) yes . . Mo(30) O(113) 1.869(12) yes . . Mo(30) O(155) 1.869(8) yes . . Mo(30) O(156) 2.039(7) yes . . Mo(30) O(182) 1.964(12) yes . . Mo(31) O(31) 1.669(8) yes . . Mo(31) O(114) 1.859(12) yes . . Mo(31) O(156) 2.036(9) yes . . Mo(31) O(157) 1.853(8) yes . . Mo(31) O(183) 2.002(12) yes . . Mo(32) O(32) 1.680(11) yes . . Mo(32) O(115) 1.951(13) yes . . Mo(32) O(129) 2.276(10) yes . . Mo(32) O(157) 1.895(8) yes . . Mo(32) O(158) 2.024(9) yes . . Mo(32) O(184) 1.954(13) yes . . Mo(33) O(33) 1.662(10) yes . . Mo(33) O(116) 1.940(13) yes . . Mo(33) O(130) 2.291(10) yes . . Mo(33) O(158) 1.999(9) yes . . Mo(33) O(159) 1.912(8) yes . . Mo(33) O(185) 1.992(14) yes . . Mo(34) O(34) 1.666(12) yes . . Mo(34) O(117) 1.870(14) yes . . Mo(34) O(131) 2.406(11) yes . . Mo(34) O(159) 1.842(9) yes . . Mo(34) O(160) 2.056(11) yes . . Mo(34) O(186) 1.999(13) yes . . Mo(35) O(35) 1.688(13) yes . . Mo(35) O(118) 1.865(16) yes . . Mo(35) O(132) 2.418(11) yes . . Mo(35) O(133) 1.838(10) yes . 3_777 Mo(35) O(160) 2.072(9) yes . . Mo(35) O(187) 1.992(15) yes . . Mo(36) O(36) 2.287(17) yes . . Mo(36) O(37) 1.777(15) yes . . Mo(36) O(162) 1.825(16) yes . . Mo(36) O(163) 2.107(8) yes . . Mo(36) O(195) 1.706(12) yes . . Mo(36) O(196) 2.024(16) yes . . Mo(37) O(38) 1.678(12) yes . . Mo(37) O(136) 2.105(11) yes . . Mo(37) O(163) 2.015(14) yes . . Mo(37) O(164) 2.021(10) yes . . Mo(37) O(188) 2.227(11) yes . . Mo(37) O(196) 2.026(10) yes . . Mo(37) O(197) 1.957(15) yes . . Mo(38) O(39) 2.381(12) yes . . Mo(38) O(40) 1.688(13) yes . . Mo(38) O(164) 2.129(12) yes . . Mo(38) O(165) 1.824(8) yes . . Mo(38) O(197) 2.041(12) yes . . Mo(38) O(198) 1.736(14) yes . . Mo(39) O(41) 2.370(14) yes . . Mo(39) O(42) 1.681(12) yes . . Mo(39) O(166) 1.836(8) yes . . Mo(39) O(167) 2.120(10) yes . . Mo(39) O(199) 1.730(11) yes . . Mo(39) O(200) 2.033(11) yes . . Mo(40) O(43) 1.686(12) yes . . Mo(40) O(140) 2.130(7) yes . . Mo(40) O(167) 2.022(9) yes . . Mo(40) O(168) 2.016(10) yes . . Mo(40) O(189) 2.185(11) yes . . Mo(40) O(200) 1.977(10) yes . . Mo(40) O(201) 2.005(7) yes . . Mo(41) O(44) 2.382(13) yes . . Mo(41) O(45) 1.682(12) yes . . Mo(41) O(168) 2.140(7) yes . . Mo(41) O(169) 1.848(10) yes . . Mo(41) O(201) 2.038(10) yes . . Mo(41) O(202) 1.723(8) yes . . Mo(42) O(46) 2.369(15) yes . . Mo(42) O(47) 1.661(17) yes . . Mo(42) O(170) 1.851(8) yes . . Mo(42) O(171) 2.134(11) yes . . Mo(42) O(203) 1.702(14) yes . . Mo(42) O(204) 2.084(9) yes . . Mo(43) O(48) 1.651(15) yes . . Mo(43) O(144) 2.084(10) yes . . Mo(43) O(171) 1.988(8) yes . . Mo(43) O(172) 2.024(10) yes . . Mo(43) O(190) 2.235(14) yes . . Mo(43) O(204) 1.970(12) yes . . Mo(43) O(205) 1.970(11) yes . . Mo(44) O(49) 2.29(2) yes . . Mo(44) O(50) 1.789(17) yes . . Mo(44) O(172) 2.107(11) yes . . Mo(44) O(173) 1.832(11) yes . . Mo(44) O(205) 2.054(10) yes . . Mo(44) O(206) 1.720(14) yes . . Mo(45) O(51) 2.22(2) yes . . Mo(45) O(52) 1.820(17) yes . . Mo(45) O(174) 2.082(11) yes . . Mo(45) O(207) 1.824(15) yes . . Mo(45) O(208) 2.005(13) yes . . Mo(45) O(225) 1.694(16) yes . . Mo(46) O(53) 1.66(2) yes . . Mo(46) O(148) 2.099(12) yes . . Mo(46) O(174) 2.019(12) yes . . Mo(46) O(175) 2.008(13) yes . . Mo(46) O(191) 2.233(15) yes . . Mo(46) O(208) 1.982(13) yes . . Mo(46) O(209) 2.020(16) yes . . Mo(47) O(54) 2.27(2) yes . . Mo(47) O(55) 1.886(19) yes . . Mo(47) O(56) 1.64(2) yes . . Mo(47) O(175) 2.150(13) yes . . Mo(47) O(176) 1.845(10) yes . . Mo(47) O(209) 2.044(16) yes . . Mo(48) O(57) 2.350(12) yes . . Mo(48) O(58) 1.686(11) yes . . Mo(48) O(177) 1.849(11) yes . . Mo(48) O(178) 2.130(10) yes . . Mo(48) O(210) 2.018(10) yes . . Mo(48) O(227) 1.711(13) yes . . Mo(49) O(59) 1.698(9) yes . . Mo(49) O(152) 2.127(10) yes . . Mo(49) O(178) 2.023(11) yes . . Mo(49) O(179) 2.013(12) yes . . Mo(49) O(192) 2.215(8) yes . . Mo(49) O(210) 2.017(11) yes . . Mo(49) O(211) 1.997(9) yes . . Mo(50) O(60) 2.313(10) yes . . Mo(50) O(61) 1.685(9) yes . . Mo(50) O(179) 2.136(9) yes . . Mo(50) O(180) 1.827(12) yes . . Mo(50) O(211) 2.053(12) yes . . Mo(50) O(212) 1.746(10) yes . . Mo(51) O(62) 2.296(11) yes . . Mo(51) O(63) 1.742(9) yes . . Mo(51) O(181) 1.829(9) yes . . Mo(51) O(182) 2.125(12) yes . . Mo(51) O(213) 1.719(15) yes . . Mo(51) O(214) 2.034(9) yes . . Mo(52) O(64) 1.686(9) yes . . Mo(52) O(156) 2.119(12) yes . . Mo(52) O(182) 2.034(8) yes . . Mo(52) O(183) 2.015(9) yes . . Mo(52) O(193) 2.263(9) yes . . Mo(52) O(214) 1.971(12) yes . . Mo(52) O(215) 2.018(11) yes . . Mo(53) O(65) 2.358(9) yes . . Mo(53) O(66) 1.691(10) yes . . Mo(53) O(183) 2.113(10) yes . . Mo(53) O(184) 1.877(12) yes . . Mo(53) O(215) 2.021(9) yes . . Mo(53) O(216) 1.731(13) yes . . Mo(54) O(67) 2.366(13) yes . . Mo(54) O(68) 1.709(12) yes . . Mo(54) O(185) 1.850(12) yes . . Mo(54) O(186) 2.117(10) yes . . Mo(54) O(217) 1.742(13) yes . . Mo(54) O(218) 2.073(13) yes . . Mo(55) O(69) 1.655(13) yes . . Mo(55) O(160) 2.106(14) yes . . Mo(55) O(186) 2.020(10) yes . . Mo(55) O(187) 2.025(9) yes . . Mo(55) O(194) 2.219(11) yes . . Mo(55) O(218) 1.996(12) yes . . Mo(55) O(219) 1.980(16) yes . . Mo(56) O(70) 2.214(16) yes . . Mo(56) O(71) 1.810(15) yes . . Mo(56) O(161) 1.875(10) yes . 3_777 Mo(56) O(187) 2.095(14) yes . . Mo(56) O(219) 2.016(9) yes . . Mo(56) O(220) 1.72(2) yes . . Mo(57) O(72) 1.688 yes . . Mo(57) O(73) 2.361 yes . . Mo(57) O(74) 2.004 yes . . Mo(57) O(75) 1.810 yes . . Mo(57) O(195) 2.184(14) yes . . Mo(57) O(221) 2.19(2) yes . . Mo(58) O(76) 1.575(19) yes . . Mo(58) O(77) 2.32(2) yes . . Mo(58) O(196) 2.121(16) yes . . Mo(58) O(197) 2.137(9) yes . . Mo(58) O(221) 1.713(19) yes . . Mo(58) O(222) 1.74(2) yes . . Mo(59) O(78) 1.737(17) yes . . Mo(59) O(79) 1.754(11) yes . . Mo(59) O(80) 2.299(16) yes . . Mo(59) O(200) 2.143(7) yes . . Mo(59) O(201) 2.165(10) yes . . Mo(59) O(223) 1.741(17) yes . . Mo(60) O(81) 1.78(4) yes . . Mo(60) O(82) 1.57(2) yes . . Mo(60) O(83) 2.31(3) yes . . Mo(60) O(204) 2.075(11) yes . . Mo(60) O(205) 2.105(12) yes . . Mo(60) O(224) 1.68(2) yes . . Mo(61) O(84) 1.613 yes . . Mo(61) O(85) 1.956 yes . . Mo(61) O(86) 1.595 yes . . Mo(61) O(87) 1.972 yes . . Mo(61) O(206) 2.178(15) yes . . Mo(61) O(224) 2.035(19) yes . . Mo(62) O(87) 1.912 yes . 3_777 Mo(62) O(88) 1.301 yes . . Mo(62) O(89) 1.934 yes . . Mo(62) O(90) 1.705 yes . . Mo(62) O(225) 2.163(16) yes . . Mo(62) O(226) 2.01(2) yes . . Mo(63) O(91) 1.76(4) yes . . Mo(63) O(92) 1.65(3) yes . . Mo(63) O(93) 2.17(4) yes . . Mo(63) O(208) 2.139(15) yes . . Mo(63) O(209) 2.032(15) yes . . Mo(63) O(226) 1.72(2) yes . . Mo(64) O(94) 1.718(11) yes . . Mo(64) O(95) 2.346(12) yes . . Mo(64) O(210) 2.173(9) yes . . Mo(64) O(211) 2.086(11) yes . . Mo(64) O(228) 1.743(11) yes . . Mo(64) O(229) 1.753(12) yes . . Mo(65) O(96) 1.729(11) yes . . Mo(65) O(97) 1.741(11) yes . . Mo(65) O(98) 2.321(12) yes . . Mo(65) O(214) 2.139(11) yes . . Mo(65) O(215) 2.190(13) yes . . Mo(65) O(230) 1.732(12) yes . . Mo(66) O(99) 1.70(2) yes . . Mo(66) O(100) 1.687(16) yes . . Mo(66) O(101) 2.326(19) yes . . Mo(66) O(218) 2.087(16) yes . . Mo(66) O(219) 2.141(13) yes . . Mo(66) O(231) 1.72(2) yes . . Mo(67) O(74) 1.849 yes . 3_777 Mo(67) O(102) 2.242 yes . . Mo(67) O(103) 1.740 yes . . Mo(67) O(104) 1.475 yes . . Mo(67) O(231) 2.28(2) yes . . Na(2) O(242) 2.690(19) yes . . Na(4) O(232) 2.72(2) yes . . Na(5) O(328) 2.63(6) yes . . #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================