data_MAGNESIO-ARFVEDSONITE _publ_contact_author ; Roberta Oberti ; _publ_contact_author_email ; oberti@crystal.unipv.it ; loop_ _publ_author_name _publ_author_address 'Oberti R.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Boiocchi M.' 'Centro Grandi Strumenti, University of Pavia, Pavia, Italy' 'Hawthorne F.C.' 'Dep. Geological Sciences, University of Manitoba, Winnipeg, Canada' 'Ball N.A.' 'Dep. Geological Sciences, University of Manitoba, Winnipeg, Canada' 'Harlow G.E' 'Dep. Earth and Planetary Sciences, A.M.N.H., New York, USA' _publ_section_title ; Magnesio-arfvedsonite from Jade Mine Tract, Myanmar: crystal-chemistry and mineral description ; _audit_creation_method 'manually entered' _chemical_name_systematic ; ? ; _chemical_name_common MAGNESIO-ARFVEDSONITE _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al0.79 Ca0.39 F0.28 Fe0.69 H1.46 Mg3.72 Na2.63 O23.72 Si7.80' _chemical_formula_weight 831.63 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O2-' 'O2-' 0.0080 0.0060 'Hovesteydt, 1982' 'O-' 'O-' 0.0080 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F-' 'F-' 0.0140 0.0100 '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' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al3+' 'Al3+' 0.0645 0.0520 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si4+' 'Si4+' 0.0817 0.0710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg2+' 'Mg2+' 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe2+' 'Fe2+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe3+' 'Fe3+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca2+' 'Ca2+' 0.2260 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na+' 'Na+' 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 9.8666(11) _cell_length_b 17.9283(19) _cell_length_c 5.2839(6) _cell_angle_alpha 90.00 _cell_angle_beta 103.799(2) _cell_angle_gamma 90.00 _cell_volume 907.70(17) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2492 _cell_measurement_theta_min 2 _cell_measurement_theta_max 30 _exptl_crystal_description PRISM _exptl_crystal_colour 'LIGHT GREY' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.044 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 825 _exptl_absorpt_coefficient_mu 1.588 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.790 _exptl_absorpt_correction_T_max 0.954 _exptl_absorpt_process_details 'Sadabs (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-Axs Smart-Apex CCD' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean 8.333 _diffrn_standards_decay_% 0 _diffrn_reflns_number 6808 _diffrn_reflns_av_R_equivalents 0.0183 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.27 _diffrn_reflns_theta_max 30.03 _reflns_number_total 1376 _reflns_number_gt 1135 _reflns_threshold_expression >3\s(I) _computing_data_collection 'SMART (Bruker-Axs Inc)' _computing_cell_refinement 'SAINT (Bruker-Axs Inc)' _computing_data_reduction 'SAINT (Bruker-Axs Inc)' _computing_structure_refinement 'ORFLS (Busing et al., 1962), modified' _refine_special_details ; Refinement of F against reflections with F > 3sigma(F). The threshold expression (_gt) of F > 3sigma(F) corresponds to the cutoff used to discriminate between observed and unobserved reflections for refinement. The use of unitary weigth produces unusual values for the calculated weighted wR-factor (similar to R). ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme UNIT _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method NONE _refine_ls_number_reflns 1135 _refine_ls_number_parameters 130 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0317 _refine_ls_R_factor_gt 0.0249 _refine_ls_wR_factor_ref 0.0266 _refine_ls_wR_factor_gt 0.0225 _refine_ls_restrained_S_all 1.222 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 O1A O 0.11205(13) 0.08691(7) 0.21497(25) 0.0094(4) Uani 0.25(10) 1 d P . . O1B O2- 0.11205(13) 0.08691(7) 0.21497(25) 0.0094(4) Uani 0.75(10) 1 d P . . O2A O 0.11851(14) 0.16938(7) 0.73005(25) 0.0105(4) Uani 0.34(10) 1 d P . . O2B O2- 0.11851(14) 0.16938(7) 0.73005(25) 0.0105(4) Uani 0.66(10) 1 d P . . O3A O- 0.10746(19) 0.0000 0.71104(37) 0.0111(5) Uani 0.86(3) 2 d SP . . O3B F- 0.10746(19) 0.0000 0.71104(37) 0.0111(5) Uani 0.14(3) 2 d SP . . O4A O 0.36231(15) 0.24944(8) 0.79553(27) 0.0131(4) Uani 0.34(10) 1 d P . . O4B O2- 0.36231(15) 0.24944(8) 0.79553(27) 0.0131(4) Uani 0.66(10) 1 d P . . O5A O 0.34806(14) 0.12899(8) 0.08433(27) 0.0124(4) Uani 0.42(10) 1 d P . . O5B O2- 0.34806(14) 0.12899(8) 0.08433(27) 0.0124(4) Uani 0.58(10) 1 d P . . O6A O 0.34186(14) 0.11724(8) 0.58627(27) 0.0127(4) Uani 0.46(10) 1 d P . . O6B O2- 0.34186(14) 0.11724(8) 0.58627(27) 0.0127(4) Uani 0.54(10) 1 d P . . O7A O 0.33811(20) 0.0000 0.28808(40) 0.0126(6) Uani 0.33(7) 2 d SP . . O7B O2- 0.33811(20) 0.0000 0.28808(40) 0.0126(6) Uani 0.67(7) 2 d SP . . T1A Al 0.27914(5) 0.08555(3) 0.29283(10) 0.0077(1) Uani 0.03(8) 1 d P . . T1B Si 0.27914(5) 0.08555(3) 0.29283(10) 0.0077(1) Uani 0.63(8) 1 d P . . T1C Al3+ 0.27914(5) 0.08555(3) 0.29283(10) 0.0077(1) Uani 0.02(8) 1 d P . . T1D Si4+ 0.27914(5) 0.08555(3) 0.29283(10) 0.0077(1) Uani 0.32(8) 1 d P . . T2A Si 0.28644(5) 0.17171(3) 0.79961(10) 0.0083(1) Uani 0.73(7) 1 d P . . T2B Si4+ 0.28644(5) 0.17171(3) 0.79961(10) 0.0083(1) Uani 0.27(7) 1 d P . . M1A Mg2+ 0.0000 0.08931(5) 0.5000 0.0092(3) Uani 0.947(4) 2 d SP . . M1B Fe2+ 0.0000 0.08931(5) 0.5000 0.0092(3) Uani 0.053(4) 2 d SP . . M2A Mg2+ 0.0000 0.18136(4) 0.0000 0.0101(2) Uani 0.441(4) 2 d SP . . M2B Al3+ 0.0000 0.18136(4) 0.0000 0.0101(2) Uani 0.294(4) 2 d SP . . M2C Fe3+ 0.0000 0.18136(4) 0.0000 0.0101(2) Uani 0.265(4) 2 d SP . . M3A Mg2+ 0.0000 0.0000 0.0000 0.0086(4) Uani 0.948(3) 4 d SP . . M3B Fe2+ 0.0000 0.0000 0.0000 0.0086(4) Uani 0.052(3) 4 d SP . . M4A Ca2+ 0.0000 0.27565(6) 0.5000 0.0176(4) Uani 0.194(8) 2 d SP . . M4B Na+ 0.0000 0.27565(6) 0.5000 0.0176(4) Uani 0.806(8) 2 d SP . . A Na+ 0.0000 0.5000 0.0000 0.0250(20) Uani 0.300(3) 4 d SP . . AM Na+ 0.0269(13) 0.5000 0.0789(23) 0.0358(44) Uani 0.121(4) 2 d SP . . A2 Na+ 0.0000 0.4722(3) 0.0000 0.0296(20) Uani 0.239(4) 2 d SP . . H H 0.190(5) 0.0000 0.743(9) 0.010 Uiso 0.73(7) 2 d S . . 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 O1A 0.0077(6) 0.0111(7) 0.0091(6) -0.0009(4) 0.0016(5) -0.0013(5) O1B 0.0077(6) 0.0111(7) 0.0091(6) -0.0009(4) 0.0016(5) -0.0013(5) O2A 0.0093(6) 0.0112(7) 0.0105(6) -0.0010(4) 0.0013(5) -0.0011(5) O2B 0.0093(6) 0.0112(7) 0.0105(6) -0.0010(4) 0.0013(5) -0.0011(5) O3A 0.0098(8) 0.0117(8) 0.0114(9) 0 0.0016(7) 0 O3B 0.0098(8) 0.0117(8) 0.0114(9) 0 0.0016(7) 0 O4A 0.0161(7) 0.0112(7) 0.0121(6) -0.0047(5) 0.0039(5) -0.0001(5) O4B 0.0161(7) 0.0112(7) 0.0121(6) -0.0047(5) 0.0039(5) -0.0001(5) O5A 0.0091(6) 0.0166(7) 0.0114(6) 0.0001(5) 0.0023(5) 0.0044(5) O5B 0.0091(6) 0.0166(7) 0.0114(6) 0.0001(5) 0.0023(5) 0.0044(5) O6A 0.0107(6) 0.0166(7) 0.0102(6) 0.0003(5) 0.0011(5) -0.0037(5) O6B 0.0107(6) 0.0166(7) 0.0102(6) 0.0003(5) 0.0011(5) -0.0037(5) O7A 0.0108(9) 0.0088(8) 0.0182(10) 0 0.0032(8) 0 O7B 0.0108(9) 0.0088(8) 0.0182(10) 0 0.0032(8) 0 T1A 0.0074(2) 0.0081(2) 0.0073(2) -0.0003(2) 0.0015(2) -0.0005(2) T1B 0.0074(2) 0.0081(2) 0.0073(2) -0.0003(2) 0.0015(2) -0.0005(2) T1C 0.0074(2) 0.0081(2) 0.0073(2) -0.0003(2) 0.0015(2) -0.0005(2) T1D 0.0074(2) 0.0081(2) 0.0073(2) -0.0003(2) 0.0015(2) -0.0005(2) T2A 0.0077(2) 0.0093(2) 0.0079(2) -0.0012(2) 0.0018(2) -0.0004(2) T2B 0.0077(2) 0.0093(2) 0.0079(2) -0.0012(2) 0.0018(2) -0.0004(2) M1A 0.0093(4) 0.0101(5) 0.0085(4) 0 0.0026(3) 0 M1B 0.0093(4) 0.0101(5) 0.0085(4) 0 0.0026(3) 0 M2A 0.0090(3) 0.0112(3) 0.0101(3) 0 0.0024(2) 0 M2B 0.0090(3) 0.0112(3) 0.0101(3) 0 0.0024(2) 0 M2C 0.0090(3) 0.0112(3) 0.0101(3) 0 0.0024(2) 0 M3A 0.0090(6) 0.0091(7) 0.0077(6) 0 0.0019(4) 0 M3B 0.0090(6) 0.0091(7) 0.0077(6) 0 0.0019(4) 0 M4A 0.0190(6) 0.0151(5) 0.0219(6) 0 0.0114(4) 0 M4B 0.0190(6) 0.0151(5) 0.0219(6) 0 0.0114(4) 0 A 0.0203(30) 0.0287(33) 0.0308(35) 0 0.0155(27) 0 AM 0.0262(67) 0.0536(85) 0.0268(65) 0 0.0048(53) 0 A2 0.0293(30) 0.0114(20) 0.0592(41) 0 0.0322(30) 0 _geom_special_details ; Geometry data (distances and angles) are reported only for T, M and A sites flagged by the A suffix and for the H atom. All esds are estimated using the full covariance matrix. ; 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 T1A O1A 1.601(1) . ? T1A O5A 1.625(1) . ? T1A O6A 1.629(2) . ? T1A O7A 1.643(1) . ? T2A O4A 1.584(2) . ? T2A O2A 1.610(1) . ? T2A O5A 1.668(2) 1_556 ? T2A O6A 1.679(2) . ? M1A O2A 2.056(1) . ? M1A O2A 2.056(1) 6_556 ? M1A O1A 2.070(1) 6_556 ? M1A O1A 2.070(1) . ? M1A O3A 2.090(1) 5_556 ? M1A O3A 2.090(1) . ? M2A O4A 1.963(1) 7_556 ? M2A O4A 1.963(1) 4_454 ? M2A O2A 2.060(1) 6_556 ? M2A O2A 2.060(1) 1_554 ? M2A O1A 2.186(1) 6 ? M2A O1A 2.186(1) . ? M3A O3A 2.056(2) 5_556 ? M3A O3A 2.056(2) 1_554 ? M3A O1A 2.084(1) . ? M3A O1A 2.084(1) 5 ? M3A O1A 2.084(1) 2 ? M3A O1A 2.084(1) 6 ? M4A O4A 2.345(2) 7_556 ? M4A O4A 2.345(2) 4_455 ? M4A O2A 2.408(2) 6_556 ? M4A O2A 2.408(2) . ? M4A O6A 2.583(2) 7_556 ? M4A O6A 2.583(2) 4_455 ? M4A O5A 2.902(2) 7_556 ? M4A O5A 2.902(2) 4_455 ? A O7A 2.455(2) 7 ? A O7A 2.455(2) 3_455 ? A O5A 2.848(1) 8 ? A O5A 2.848(1) 3_455 ? A O5A 2.848(1) 4_455 ? A O5A 2.848(1) 7 ? A O6A 3.163(1) 8_556 ? A O6A 3.163(1) 4_454 ? A O6A 3.163(1) 3_454 ? A O6A 3.163(1) 7_556 ? AM O7A 2.382(2) 3_455 ? AM O7A 2.601(2) 7 ? AM O5A 2.850(1) 8 ? AM O5A 2.850(1) 7 ? AM O6A 2.852(1) 8_556 ? AM O6A 2.852(1) 7_556 ? AM O5A 2.913(1) 4_455 ? AM O5A 2.913(1) 3_455 ? AM O7A 3.292(2) 7_556 ? A2 O5A 2.461(1) 4_455 ? A2 O5A 2.461(1) 7 ? A2 O7A 2.505(2) 7 ? A2 O7A 2.505(2) 3_455 ? A2 O6A 2.857(1) 4_454 ? A2 O6A 2.857(1) 7_556 ? O3A H 0.79(1) . ? 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 O1A T1A O5A 113.0(1) . . ? O1A T1A O6A 111.9(1) . . ? O5A T1A O6A 110.7(1) . . ? O1A T1A O7A 110.9(1) . . ? O5A T1A O7A 103.3(1) . . ? O6A T1A O7A 106.5(1) . . ? O4A T2A O2A 118.9(1) . . ? O4A T2A O5A 110.1(1) . 1_556 ? O2A T2A O5A 109.1(1) . 1_556 ? O4A T2A O6A 105.8(1) . . ? O2A T2A O6A 108.3(1) . . ? O5A T2A O6A 103.4(1) 1_556 . ? O2A M1A O2A 91.4(1) . 6_556 ? O2A M1A O1A 84.9(1) . 6_556 ? O2A M1A O1A 96.7(1) 6_556 6_556 ? O2A M1A O1A 96.7(1) . . ? O2A M1A O1A 84.9(1) 6_556 . ? O1A M1A O1A 177.6(1) 6_556 . ? O2A M1A O3A 174.3(1) . 5_556 ? O2A M1A O3A 94.3(1) 6_556 5_556 ? O1A M1A O3A 94.7(1) 6_556 5_556 ? O1A M1A O3A 83.5(1) . 5_556 ? O2A M1A O3A 94.3(1) . . ? O2A M1A O3A 174.3(1) 6_556 . ? O1A M1A O3A 83.5(1) 6_556 . ? O1A M1A O3A 94.7(1) . . ? O3A M1A O3A 80.0(1) 5_556 . ? O4A M2A O4A 101.6(1) 7_556 4_454 ? O4A M2A O2A 96.7(1) 7_556 6_556 ? O4A M2A O2A 90.8(1) 4_454 6_556 ? O4A M2A O2A 90.8(1) 7_556 1_554 ? O4A M2A O2A 96.7(1) 4_454 1_554 ? O2A M2A O2A 168.0(1) 6_556 1_554 ? O4A M2A O1A 166.7(1) 7_556 6 ? O4A M2A O1A 90.3(1) 4_454 6 ? O2A M2A O1A 88.8(1) 6_556 6 ? O2A M2A O1A 81.9(1) 1_554 6 ? O4A M2A O1A 90.3(1) 7_556 . ? O4A M2A O1A 166.7(1) 4_454 . ? O2A M2A O1A 81.9(1) 6_556 . ? O2A M2A O1A 88.8(1) 1_554 . ? O1A M2A O1A 78.5(1) 6 . ? O3A M3A O3A 180.0 5_556 1_554 ? O3A M3A O1A 84.0(1) 5_556 . ? O3A M3A O1A 96.0(1) 1_554 . ? O3A M3A O1A 96.0(1) 5_556 5 ? O3A M3A O1A 84.0(1) 1_554 5 ? O1A M3A O1A 180.0 . 5 ? O3A M3A O1A 84.0(1) 5_556 2 ? O3A M3A O1A 96.0(1) 1_554 2 ? O1A M3A O1A 96.8(1) . 2 ? O1A M3A O1A 83.2(1) 5 2 ? O3A M3A O1A 96.0(1) 5_556 6 ? O3A M3A O1A 84.0(1) 1_554 6 ? O1A M3A O1A 83.2(1) . 6 ? O1A M3A O1A 96.8(1) 5 6 ? O1A M3A O1A 180.0 2 6 ? O4A M4A O4A 157.9(1) 7_556 4_455 ? O4A M4A O2A 78.5(1) 7_556 6_556 ? O4A M4A O2A 84.0(1) 4_455 6_556 ? O4A M4A O2A 84.0(1) 7_556 . ? O4A M4A O2A 78.5(1) 4_455 . ? O2A M4A O2A 75.4(1) 6_556 . ? O4A M4A O6A 63.6(1) 7_556 7_556 ? O4A M4A O6A 136.9(1) 4_455 7_556 ? O2A M4A O6A 137.8(1) 6_556 7_556 ? O2A M4A O6A 115.9(1) . 7_556 ? O4A M4A O6A 136.9(1) 7_556 4_455 ? O4A M4A O6A 63.6(1) 4_455 4_455 ? O2A M4A O6A 115.9(1) 6_556 4_455 ? O2A M4A O6A 137.8(1) . 4_455 ? O6A M4A O6A 83.9(1) 7_556 4_455 ? O4A M4A O5A 109.9(1) 7_556 7_556 ? O4A M4A O5A 83.4(1) 4_455 7_556 ? O2A M4A O5A 161.7(1) 6_556 7_556 ? O2A M4A O5A 89.0(1) . 7_556 ? O6A M4A O5A 58.0(1) 7_556 7_556 ? O6A M4A O5A 69.7(1) 4_455 7_556 ? O4A M4A O5A 83.4(1) 7_556 4_455 ? O4A M4A O5A 109.9(1) 4_455 4_455 ? O2A M4A O5A 89.0(1) 6_556 4_455 ? O2A M4A O5A 161.7(1) . 4_455 ? O6A M4A O5A 69.7(1) 7_556 4_455 ? O6A M4A O5A 58.0(1) 4_455 4_455 ? O5A M4A O5A 107.8(1) 7_556 4_455 ? O7A A O7A 180.0 7 3_455 ? O7A A O5A 57.2(1) 7 8 ? O7A A O5A 122.8(1) 3_455 8 ? O7A A O5A 122.8(1) 7 3_455 ? O7A A O5A 57.2(1) 3_455 3_455 ? O5A A O5A 71.4(1) 8 3_455 ? O7A A O5A 122.8(1) 7 4_455 ? O7A A O5A 57.2(1) 3_455 4_455 ? O5A A O5A 180.0 8 4_455 ? O5A A O5A 108.6(1) 3_455 4_455 ? O7A A O5A 57.2(1) 7 7 ? O7A A O5A 122.8(1) 3_455 7 ? O5A A O5A 108.6(1) 8 7 ? O5A A O5A 180.0 3_455 7 ? O5A A O5A 71.4(1) 4_455 7 ? O7A A O6A 98.15(4) 7 8_556 ? O7A A O6A 81.85(4) 3_455 8_556 ? O5A A O6A 51.5(1) 8 8_556 ? O5A A O6A 62.85(4) 3_455 8_556 ? O5A A O6A 128.5(1) 4_455 8_556 ? O5A A O6A 117.15(4) 7 8_556 ? O7A A O6A 81.85(4) 7 4_454 ? O7A A O6A 98.15(4) 3_455 4_454 ? O5A A O6A 128.5(1) 8 4_454 ? O5A A O6A 117.15(4) 3_455 4_454 ? O5A A O6A 51.5(1) 4_455 4_454 ? O5A A O6A 62.85(4) 7 4_454 ? O6A A O6A 180.0 8_556 4_454 ? O7A A O6A 81.85(4) 7 3_454 ? O7A A O6A 98.15(4) 3_455 3_454 ? O5A A O6A 62.85(4) 8 3_454 ? O5A A O6A 51.5(1) 3_455 3_454 ? O5A A O6A 117.15(4) 4_455 3_454 ? O5A A O6A 128.5(1) 7 3_454 ? O6A A O6A 96.7(1) 8_556 3_454 ? O6A A O6A 83.3(1) 4_454 3_454 ? O7A A O6A 98.15(4) 7 7_556 ? O7A A O6A 81.85(4) 3_455 7_556 ? O5A A O6A 117.15(4) 8 7_556 ? O5A A O6A 128.5(1) 3_455 7_556 ? O5A A O6A 62.85(4) 4_455 7_556 ? O5A A O6A 51.5(1) 7 7_556 ? O6A A O6A 83.3(1) 8_556 7_556 ? O6A A O6A 96.7(1) 4_454 7_556 ? O6A A O6A 180.0 3_454 7_556 ? O7A AM O7A 160.4(1) 3_455 7 ? O7A AM O5A 125.7(1) 3_455 8 ? O7A AM O5A 55.9(1) 7 8 ? O7A AM O5A 125.7(1) 3_455 7 ? O7A AM O5A 55.9(1) 7 7 ? O5A AM O5A 108.5(1) 8 7 ? O7A AM O6A 90.1(1) 3_455 8_556 ? O7A AM O6A 103.0(1) 7 8_556 ? O5A AM O6A 54.9(1) 8 8_556 ? O5A AM O6A 128.4(1) 7 8_556 ? O7A AM O6A 90.1(1) 3_455 7_556 ? O7A AM O6A 103.0(1) 7 7_556 ? O5A AM O6A 128.4(1) 8 7_556 ? O5A AM O6A 54.9(1) 7 7_556 ? O6A AM O6A 95.0(1) 8_556 7_556 ? O7A AM O5A 56.8(1) 3_455 4_455 ? O7A AM O5A 115.2(1) 7 4_455 ? O5A AM O5A 162.6(1) 8 4_455 ? O5A AM O5A 70.5(1) 7 4_455 ? O6A AM O5A 140.0(1) 8_556 4_455 ? O6A AM O5A 66.1(1) 7_556 4_455 ? O7A AM O5A 56.8(1) 3_455 3_455 ? O7A AM O5A 115.2(1) 7 3_455 ? O5A AM O5A 70.5(1) 8 3_455 ? O5A AM O5A 162.6(1) 7 3_455 ? O6A AM O5A 66.1(1) 8_556 3_455 ? O6A AM O5A 140.0(1) 7_556 3_455 ? O5A AM O5A 105.1(1) 4_455 3_455 ? O7A AM O7A 72.6(1) 3_455 7_556 ? O7A AM O7A 127.0(1) 7 7_556 ? O5A AM O7A 102.0(1) 8 7_556 ? O5A AM O7A 102.0(1) 7 7_556 ? O6A AM O7A 49.9(1) 8_556 7_556 ? O6A AM O7A 49.9(1) 7_556 7_556 ? O5A AM O7A 95.1(1) 4_455 7_556 ? O5A AM O7A 95.1(1) 3_455 7_556 ? O5A A2 O5A 85.0(1) 4_455 7 ? O5A A2 O7A 139.5(1) 4_455 7 ? O5A A2 O7A 62.1(1) 7 7 ? O5A A2 O7A 62.1(1) 4_455 3_455 ? O5A A2 O7A 139.5(1) 7 3_455 ? O7A A2 O7A 157.1(1) 7 3_455 ? O5A A2 O6A 58.6(1) 4_455 4_454 ? O5A A2 O6A 72.1(1) 7 4_454 ? O7A A2 O6A 87.6(1) 7 4_454 ? O7A A2 O6A 105.4(1) 3_455 4_454 ? O5A A2 O6A 72.1(1) 4_455 7_556 ? O5A A2 O6A 58.6(1) 7 7_556 ? O7A A2 O6A 105.4(1) 7 7_556 ? O7A A2 O6A 87.6(1) 3_455 7_556 ? O6A A2 O6A 111.7(1) 4_454 7_556 ? T1A O5A T2A 135.2(1) . 1_554 ? T1A O6A T2A 137.0(1) . . ? T1A O7A T1A 138.0(1) . 2 ? O5A O6A O5A 170.5(1) 1_556 . ? O6A O7A O6A 106.6(1) . 2 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 30.03 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.39 _refine_diff_density_min -0.43 _refine_diff_density_rms 0.13 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 2 0 73.2 1.2 0 4 0 1254.6 10.7 0 6 0 -0.1 0.6 0 8 0 115.5 2.3 0 10 0 1417.6 14.3 0 12 0 5718.5 47.0 0 14 0 230.8 4.3 0 16 0 3.1 1.9 0 18 0 4.7 1.3 0 20 0 405.2 7.2 0 22 0 738.8 10.7 0 24 0 1002.8 13.7 1 1 0 362.9 5.1 1 3 0 2.2 0.2 1 5 0 35.6 0.8 1 7 0 56.4 1.1 1 9 0 618.2 4.8 1 11 0 2374.1 21.1 1 13 0 17.8 0.9 1 15 0 5.1 1.2 1 17 0 5.5 1.0 1 19 0 3.6 1.2 1 21 0 143.8 3.2 1 23 0 42.9 4.2 1 25 0 0.3 1.5 2 0 0 166.5 2.1 2 2 0 15.5 0.4 2 4 0 1793.2 9.4 2 6 0 34.7 0.9 2 8 0 17.6 1.3 2 10 0 130.4 2.5 2 12 0 189.5 5.6 2 14 0 51.7 1.5 2 16 0 15.6 1.1 2 18 0 10.2 1.1 2 20 0 63.1 2.3 2 22 0 45.3 2.2 2 24 0 292.7 6.0 3 1 0 3213.5 21.1 3 3 0 1243.2 7.3 3 5 0 531.3 3.5 3 7 0 322.4 2.5 3 9 0 0.2 0.3 3 11 0 1330.0 9.5 3 13 0 49.7 2.2 3 15 0 6.5 1.1 3 17 0 114.5 2.8 3 19 0 110.2 5.2 3 21 0 12.2 1.4 3 23 0 266.7 5.7 4 0 0 52.1 8.3 4 2 0 1.1 0.3 4 4 0 15.7 0.7 4 6 0 9.1 1.0 4 8 0 1776.4 18.2 4 10 0 497.8 4.9 4 12 0 426.5 3.9 4 14 0 0.2 0.5 4 16 0 318.2 5.9 4 18 0 1.5 1.2 4 20 0 175.0 4.3 4 22 0 386.4 9.0 4 24 0 13.2 2.1 5 1 0 1444.9 13.8 5 3 0 339.2 3.0 5 5 0 -0.2 0.3 5 7 0 27.9 0.9 5 9 0 10.8 0.7 5 11 0 127.5 2.0 5 13 0 515.6 7.1 5 15 0 332.1 4.6 5 17 0 0.4 0.9 5 19 0 2.3 1.2 5 21 0 168.4 4.4 5 23 0 271.2 6.0 6 0 0 2067.5 19.0 6 2 0 86.3 2.5 6 4 0 32.0 1.8 6 6 0 46.5 1.2 6 8 0 462.8 6.3 6 10 0 65.7 2.1 6 12 0 55.4 2.2 6 14 0 10.4 1.2 6 16 0 206.1 4.4 6 18 0 39.1 2.4 6 20 0 3.1 1.4 6 22 0 29.7 3.3 7 1 0 816.5 6.7 7 3 0 542.7 4.6 7 5 0 0.8 0.4 7 7 0 256.9 3.0 7 9 0 1148.8 8.3 7 11 0 3160.8 25.6 7 13 0 196.8 5.5 7 15 0 406.7 11.6 7 17 0 11.4 1.7 7 19 0 109.7 3.9 7 21 0 6.5 2.0 8 0 0 2150.3 20.7 8 2 0 19.8 1.1 8 4 0 19.0 1.1 8 6 0 27.8 1.3 8 8 0 0.4 0.6 8 10 0 132.4 3.0 8 12 0 377.2 5.4 8 14 0 3.2 1.4 8 16 0 -0.3 1.4 8 18 0 20.3 2.8 8 20 0 3.2 1.8 9 1 0 80.6 2.2 9 3 0 12.7 1.1 9 5 0 1.2 0.8 9 7 0 286.8 5.0 9 9 0 119.7 3.1 9 11 0 30.4 1.8 9 13 0 86.3 2.9 9 15 0 185.9 4.8 9 17 0 66.2 3.3 10 0 0 871.4 11.4 10 2 0 1.5 1.2 10 4 0 0.5 0.8 10 6 0 93.0 2.7 10 8 0 533.3 7.1 10 10 0 169.5 5.2 10 12 0 674.3 10.4 10 14 0 11.3 2.3 10 16 0 95.4 4.5 11 1 0 555.3 6.4 11 3 0 116.5 3.0 11 5 0 47.3 2.5 11 7 0 24.1 2.0 11 9 0 26.4 2.0 11 11 0 700.8 12.4 11 13 0 21.3 2.8 12 0 0 6.8 2.2 12 2 0 18.4 1.8 12 4 0 37.9 4.1 12 6 0 0.2 1.2 12 8 0 138.8 3.9 12 10 0 74.2 3.1 13 1 0 144.4 4.6 13 3 0 16.4 2.1 13 5 0 70.9 9.1 0 0 1 53.2 2.4 0 2 1 98.4 1.0 0 4 1 44.8 0.7 0 6 1 2468.1 16.3 0 8 1 43.3 0.9 0 10 1 124.7 2.6 0 12 1 32.7 1.9 0 14 1 167.2 3.2 0 16 1 613.9 6.1 0 18 1 -0.1 0.8 0 20 1 5.4 1.2 0 22 1 2.6 1.4 0 24 1 1.6 1.6 1 1 1 245.2 1.9 -1 1 1 301.0 2.1 1 3 1 2924.3 23.9 -1 3 1 541.2 3.8 1 5 1 6695.0 44.4 -1 5 1 547.3 3.4 1 7 1 598.6 4.1 -1 7 1 1774.2 11.9 1 9 1 619.5 6.0 -1 9 1 1323.0 8.4 1 11 1 7.3 0.6 -1 11 1 25.4 2.1 1 13 1 270.5 3.2 -1 13 1 186.9 3.2 1 15 1 235.8 3.6 -1 15 1 264.4 3.5 1 17 1 2555.7 19.2 -1 17 1 231.2 4.1 1 19 1 111.0 3.5 -1 19 1 151.0 7.7 1 21 1 266.7 5.4 -1 21 1 307.3 5.9 1 23 1 5.2 1.8 -1 23 1 20.7 2.8 -1 25 1 18.2 2.9 2 0 1 -1.5 0.4 -2 0 1 25.0 1.6 2 2 1 1907.1 13.0 -2 2 1 56.9 0.8 2 4 1 20.6 1.0 -2 4 1 10.9 1.3 2 6 1 4236.3 23.0 -2 6 1 240.2 2.0 2 8 1 7.3 0.5 -2 8 1 11.9 0.9 2 10 1 447.5 6.0 -2 10 1 0.5 0.3 2 12 1 9.1 0.8 -2 12 1 37.3 1.2 2 14 1 117.3 2.2 -2 14 1 548.2 5.2 2 16 1 316.0 4.1 -2 16 1 341.4 5.1 2 18 1 3.8 1.1 -2 18 1 75.0 2.2 2 20 1 10.0 1.5 -2 20 1 10.0 1.3 2 22 1 66.3 4.1 -2 22 1 54.1 2.3 2 24 1 -0.5 1.5 -2 24 1 4.8 1.9 3 1 1 31.9 0.7 -3 1 1 224.0 1.7 3 3 1 142.3 3.1 -3 3 1 1824.2 9.6 3 5 1 1335.2 8.2 -3 5 1 2626.9 13.6 3 7 1 2.9 0.4 -3 7 1 139.3 1.5 3 9 1 10.8 0.6 -3 9 1 426.3 3.2 3 11 1 1.2 0.4 -3 11 1 154.9 2.0 3 13 1 92.1 4.1 -3 13 1 90.7 2.5 3 15 1 74.4 2.2 -3 15 1 9.8 1.3 3 17 1 68.8 3.0 -3 17 1 1027.5 8.6 3 19 1 37.4 2.0 -3 19 1 3.1 1.0 3 21 1 32.1 3.3 -3 21 1 48.8 2.2 3 23 1 40.1 2.8 -3 23 1 22.8 1.9 4 0 1 -1.0 0.4 -4 0 1 20.5 1.1 4 2 1 424.3 3.8 -4 2 1 1342.6 10.0 4 4 1 99.5 1.5 -4 4 1 21.5 0.8 4 6 1 5869.8 29.5 -4 6 1 553.5 4.1 4 8 1 150.3 1.8 -4 8 1 15.6 0.6 4 10 1 90.9 2.6 -4 10 1 430.0 3.7 4 12 1 18.4 1.6 -4 12 1 10.7 1.2 4 14 1 1040.8 11.0 -4 14 1 30.9 1.3 4 16 1 706.8 15.8 -4 16 1 178.6 3.8 4 18 1 924.1 10.6 -4 18 1 35.6 2.2 4 20 1 35.6 2.3 -4 20 1 30.6 2.7 4 22 1 98.5 6.9 -4 22 1 28.8 2.7 -4 24 1 4.5 1.8 5 1 1 -0.2 0.3 -5 1 1 26.3 1.5 5 3 1 42.3 1.2 -5 3 1 114.6 2.3 5 5 1 1385.9 10.1 -5 5 1 87.1 1.4 5 7 1 120.0 2.1 -5 7 1 218.6 2.4 5 9 1 16.3 0.8 -5 9 1 102.6 1.6 5 11 1 22.3 1.1 -5 11 1 5.5 0.5 5 13 1 6.3 1.0 -5 13 1 8.5 0.8 5 15 1 60.6 2.5 -5 15 1 4.4 1.0 5 17 1 440.6 10.3 -5 17 1 17.1 1.7 5 19 1 0.7 1.2 -5 19 1 20.1 1.7 5 21 1 8.0 2.1 -5 21 1 8.6 1.6 -5 23 1 0.1 1.9 6 0 1 4.9 0.9 -6 0 1 5.7 0.9 6 2 1 286.6 4.9 -6 2 1 162.0 2.0 6 4 1 36.6 1.1 -6 4 1 17.6 1.2 6 6 1 986.6 7.1 -6 6 1 8946.1 60.4 6 8 1 19.1 1.6 -6 8 1 181.8 2.8 6 10 1 78.9 2.0 -6 10 1 161.6 2.3 6 12 1 33.0 1.6 -6 12 1 9.3 0.8 6 14 1 61.3 2.6 -6 14 1 248.6 3.9 6 16 1 60.1 2.7 -6 16 1 677.9 7.4 6 18 1 1139.0 12.6 -6 18 1 713.2 11.5 6 20 1 106.8 3.8 -6 20 1 116.2 4.7 -6 22 1 0.6 1.9 7 1 1 2.2 0.7 -7 1 1 10.8 1.0 7 3 1 181.3 2.8 -7 3 1 164.8 2.2 7 5 1 72.5 1.7 -7 5 1 3075.8 17.9 7 7 1 113.4 2.3 -7 7 1 407.4 4.0 7 9 1 1.6 0.7 -7 9 1 30.5 1.7 7 11 1 30.4 2.1 -7 11 1 -0.4 0.5 7 13 1 18.3 1.5 -7 13 1 13.8 1.3 7 15 1 37.5 2.4 -7 15 1 0.4 0.9 7 17 1 68.0 3.3 -7 17 1 1206.4 11.3 7 19 1 7.1 1.7 -7 19 1 79.4 3.9 -7 21 1 9.8 2.8 8 0 1 -0.3 1.2 -8 0 1 36.5 1.9 8 2 1 74.4 2.1 -8 2 1 167.9 3.4 8 4 1 4.5 0.9 -8 4 1 28.9 2.1 8 6 1 2042.0 18.6 -8 6 1 121.9 2.3 8 8 1 41.1 1.6 -8 8 1 37.1 1.3 8 10 1 34.0 1.6 -8 10 1 78.6 2.6 8 12 1 0.5 1.1 -8 12 1 16.4 1.4 8 14 1 155.5 4.9 -8 14 1 -0.2 1.0 8 16 1 350.9 6.4 -8 16 1 130.7 3.8 8 18 1 169.0 4.8 -8 18 1 269.1 6.6 -8 20 1 56.4 3.9 9 1 1 3.9 1.1 -9 1 1 12.9 1.8 9 3 1 1.4 0.9 -9 3 1 93.0 2.4 9 5 1 24.2 1.9 -9 5 1 271.4 3.8 9 7 1 58.4 2.2 -9 7 1 0.5 0.7 9 9 1 19.4 1.6 -9 9 1 2.8 1.2 9 11 1 5.8 1.3 -9 11 1 2.2 0.9 9 13 1 2.0 1.6 -9 13 1 14.1 1.8 9 15 1 23.8 2.7 -9 15 1 13.6 2.1 9 17 1 -0.3 1.8 -9 17 1 41.4 4.8 -9 19 1 31.4 3.1 10 0 1 11.7 2.8 -10 0 1 -0.3 1.1 10 2 1 84.0 3.1 -10 2 1 84.0 3.2 10 4 1 31.0 1.9 -10 4 1 91.2 2.6 10 6 1 20.8 1.7 -10 6 1 1134.8 12.2 10 8 1 58.3 2.5 -10 8 1 15.6 1.9 10 10 1 114.6 3.4 -10 10 1 20.6 1.7 10 12 1 16.0 2.0 -10 12 1 14.1 2.0 10 14 1 2.2 2.0 -10 14 1 285.1 14.2 -10 16 1 327.9 11.5 11 1 1 5.3 1.4 -11 1 1 1.7 1.1 11 3 1 300.6 6.6 -11 3 1 0.1 0.9 11 5 1 1300.8 12.5 -11 5 1 14.7 1.5 11 7 1 386.4 6.1 -11 7 1 123.3 5.0 11 9 1 129.9 5.2 -11 9 1 72.1 2.8 11 11 1 1.1 1.7 -11 11 1 19.2 2.4 -11 13 1 18.1 3.2 -11 15 1 25.9 3.6 12 0 1 21.3 2.9 -12 0 1 -0.7 1.6 12 2 1 59.8 3.1 -12 2 1 178.5 5.1 12 4 1 108.1 5.5 -12 4 1 36.0 2.2 12 6 1 546.0 8.7 -12 6 1 22.7 2.1 12 8 1 0.9 1.6 -12 8 1 39.2 4.7 -12 10 1 87.8 5.2 -12 12 1 5.6 2.3 -13 1 1 -0.3 1.4 -13 3 1 173.7 4.4 -13 5 1 539.1 10.8 -13 7 1 38.4 2.9 0 0 2 1241.7 9.6 0 2 2 15.1 0.7 0 4 2 9.1 0.4 0 6 2 4.0 0.4 0 8 2 242.9 2.8 0 10 2 65.6 1.3 0 12 2 2434.4 23.7 0 14 2 43.4 2.3 0 16 2 65.8 2.2 0 18 2 14.7 2.3 0 20 2 0.1 1.1 0 22 2 10.6 1.6 0 24 2 532.0 8.5 1 1 2 2.1 0.8 -1 1 2 3.2 0.3 1 3 2 15.3 0.7 -1 3 2 3.9 0.5 1 5 2 279.2 5.3 -1 5 2 170.3 1.6 1 7 2 194.1 2.1 -1 7 2 138.4 3.2 1 9 2 941.3 6.5 -1 9 2 28.7 1.6 1 11 2 2418.0 14.8 -1 11 2 53.3 1.6 1 13 2 74.9 1.8 -1 13 2 326.4 3.4 1 15 2 88.6 2.5 -1 15 2 179.6 6.4 1 17 2 4.3 1.1 -1 17 2 15.8 1.5 1 19 2 45.5 2.2 -1 19 2 7.0 1.4 1 21 2 84.3 3.2 -1 21 2 104.7 3.6 1 23 2 125.5 3.8 -1 23 2 12.9 2.2 2 0 2 4793.7 33.9 -2 0 2 9965.4 80.4 2 2 2 16.6 0.6 -2 2 2 82.3 1.1 2 4 2 517.9 4.0 -2 4 2 853.7 5.6 2 6 2 5.9 0.5 -2 6 2 5.3 1.3 2 8 2 73.4 2.4 -2 8 2 1353.7 7.9 2 10 2 456.9 10.3 -2 10 2 589.2 4.6 2 12 2 176.4 3.4 -2 12 2 5664.6 30.9 2 14 2 16.2 1.2 -2 14 2 68.3 2.5 2 16 2 8.6 2.0 -2 16 2 188.9 3.7 2 18 2 -0.1 1.0 -2 18 2 2.3 1.0 2 20 2 241.0 8.4 -2 20 2 81.1 4.0 2 22 2 304.0 5.4 -2 22 2 653.3 11.6 -2 24 2 250.4 6.8 3 1 2 61.9 1.6 -3 1 2 1950.3 12.3 3 3 2 2.1 0.4 -3 3 2 1000.2 6.9 3 5 2 29.6 0.9 -3 5 2 474.6 3.7 3 7 2 120.7 4.3 -3 7 2 52.9 1.0 3 9 2 16.2 0.8 -3 9 2 46.8 1.1 3 11 2 4.7 0.6 -3 11 2 1136.3 11.5 3 13 2 372.5 4.3 -3 13 2 29.0 1.2 3 15 2 180.2 3.4 -3 15 2 0.4 0.7 3 17 2 10.5 1.3 -3 17 2 11.8 1.2 3 19 2 1.7 1.4 -3 19 2 65.5 2.6 3 21 2 77.6 3.4 -3 21 2 22.0 2.6 3 23 2 97.6 4.0 -3 23 2 126.7 4.2 4 0 2 2077.0 16.2 -4 0 2 2558.3 22.5 4 2 2 119.4 2.2 -4 2 2 14.9 0.6 4 4 2 1164.7 8.2 -4 4 2 621.9 6.5 4 6 2 85.2 1.6 -4 6 2 7.8 0.6 4 8 2 80.7 1.6 -4 8 2 553.5 4.0 4 10 2 80.2 1.7 -4 10 2 151.0 2.0 4 12 2 1278.6 10.7 -4 12 2 0.1 0.6 4 14 2 13.2 1.5 -4 14 2 6.2 0.8 4 16 2 1.1 1.2 -4 16 2 127.5 4.5 4 18 2 11.7 1.8 -4 18 2 21.4 1.6 4 20 2 22.7 2.3 -4 20 2 72.4 3.1 4 22 2 135.5 4.5 -4 22 2 38.8 2.7 5 1 2 4227.3 22.0 -5 1 2 827.0 5.7 5 3 2 1476.9 9.6 -5 3 2 25.0 1.3 5 5 2 201.5 2.5 -5 5 2 181.6 2.1 5 7 2 0.2 0.5 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