data_FLUOROSODICFERROPEDRIZITE _publ_contact_author ; Roberta Oberti ; _publ_contact_author_email ; oberti@crystal.unipv.it ; loop_ _publ_author_name _publ_author_address 'Oberti R.' 'CNR-IGG, sezione di 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' _publ_requested_journal ; Min. Mag. ; _journal_name_full ; Mineralogical Magazine ; _publ_section_title ; FLUORO-SODIC-FERROPEDRIZITE, Na Li2 (Fe2+2Al2Li) Si8 O22 (OH)2, A NEW MINERAL OF THE AMPHIBOLE GROUP FROM THE SUTLUG RIVER, TUVA REPUBLIC, RUSSIA: DESCRIPTION AND CRYSTAL STRUCTURE ; _audit_creation_method 'manually entered' _chemical_name_systematic ; ? ; _chemical_name_common 'FLUORO-SODIC-FERROPEDRIZITE' _chemical_melting_point ? _chemical_formula_moiety 'Al1.88 F0.96 Fe0.92 H1 Li2.06 Mg2.02 Na0.81 O23.04 Si8' _chemical_formula_sum 'Al1.88 F0.96 Fe0.92 H1 Li2.06 Mg2.02 Na0.81 O23.04 Si8' _chemical_formula_weight 797.06 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'AlP3' 0.0560 0.0520 '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' 'Fe' 'FeP2' 0.3010 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Li' 'LiP1' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg' 'MgP2' 0.0420 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'NaP1' 0.0300 0.0250 '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' 'O' 'O-' 0.0080 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O2-' 0.0080 0.0060 'Hovesteydt, 1982' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'SiP4' 0.0720 0.0710 '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 9.3720(4) _cell_length_b 17.6312(8) _cell_length_c 5.2732(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.247(4) _cell_angle_gamma 90.00 _cell_volume 851.51(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 60 _cell_measurement_theta_min 2 _cell_measurement_theta_max 30 _exptl_crystal_description prism _exptl_crystal_colour 'bluish-grey ' _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.108 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 786 _exptl_absorpt_coefficient_mu 1.729 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.503 _exptl_absorpt_correction_T_max 0.706 _exptl_absorpt_process_details ; North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351 ; _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 'PHILIPS PW1100' _diffrn_measurement_method 'omega-2theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 400 _diffrn_standards_decay_% 0 _diffrn_reflns_number 2536 _diffrn_reflns_av_R_equivalents 0.0180 _diffrn_reflns_av_sigmaI/netI 0.0269 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 30.10 _reflns_number_total 1300 _reflns_number_gt 984 _reflns_threshold_expression >3\s(I) _computing_data_collection 'local program' _computing_cell_refinement 'LAT routine of PW1100 diffractometer' _computing_data_reduction 'local program' _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 _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method 'secondary isotropic' _refine_ls_extinction_coef 0.000023(2) _refine_ls_extinction_expression 'Zachariasen, 1967' _refine_ls_number_reflns 1300 _refine_ls_number_parameters 126 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0306 _refine_ls_R_factor_gt 0.0172 _refine_ls_wR_factor_ref 0.0309 _refine_ls_wR_factor_gt 0.0170 _refine_ls_goodness_of_fit_ref 0.982 _refine_ls_restrained_S_all 0.984 _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.01 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 0.1088(1) 0.0943(1) 0.1986(2) 0.0063(3) Uani 0.13(8) 1 d P . . O1B O2- 0.1088(1) 0.0943(1) 0.1986(2) 0.0063(3) Uani 0.87(8) 1 d P . . O2A O 0.1198(1) 0.1750(1) 0.7416(2) 0.0071(3) Uani 0.16(8) 1 d P . . O2B O2- 0.1198(1) 0.1750(1) 0.7416(2) 0.0071(3) Uani 0.84(8) 1 d P . . O3A O- 0.1173(2) 0.0000 0.6948(3) 0.0118(5) Uani 0.52(2) 2 d SP . . O3B F- 0.1173(2) 0.0000 0.6948(3) 0.0118(3) Uani 0.48(2) 2 d SP . . O4A O 0.3773(1) 0.2532(1) 0.7914(2) 0.0087(3) Uani 0.18(8) 1 d P . . O4B O2- 0.3773(1) 0.2532(1) 0.7914(2) 0.0087(3) Uani 0.82(8) 1 d P . . O5A O 0.3579(1) 0.1290(1) 0.0648(2) 0.0098(3) Uani 0.36(8) 1 d P . . O5B O2- 0.3579(1) 0.1290(1) 0.0648(2) 0.0098(3) Uani 0.64(8) 1 d P . . O6A O 0.3462(1) 0.1234(1) 0.5626(2) 0.0108(3) Uani 0.35(8) 1 d P . . O6B O2- 0.3462(1) 0.1234(1) 0.5626(2) 0.0108(3) Uani 0.65(8) 1 d P . . O7A O 0.3367(2) 0.0000 0.2875(3) 0.0103(5) Uani 0.38(6) 2 d SP . . O7B O2- 0.3367(2) 0.0000 0.2875(3) 0.0103(5) Uani 0.62(6) 2 d SP . . T1A Si 0.2844(1) 0.0879(1) 0.2787(1) 0.0045(1) Uani 0.64(7) 1 d P . . T1B SiP4 0.2844(1) 0.0879(1) 0.2787(1) 0.0045(1) Uani 0.36(7) 1 d P . . T2A Si 0.2974(1) 0.1738(1) 0.7919(1) 0.0047(1) Uani 0.62(7) 1 d P . . T2B SiP4 0.2974(1) 0.1738(1) 0.7919(1) 0.0047(1) Uani 0.38(7) 1 d P . . M1A MgP2 0.0000 0.0893(1) 0.5000 0.0069(1) Uani 0.597(2) 2 d SP . . M1B FeP2 0.0000 0.0893(1) 0.5000 0.0069(1) Uani 0.403(2) 2 d SP . . M2A AlP3 0.0000 0.1794(1) 0.0000 0.0053(1) Uani 0.942(2) 2 d SP . . M2B FeP2 0.0000 0.1794(1) 0.0000 0.0053(1) Uani 0.058(2) 2 d SP . . M3A MgP2 0.0000 0.0000 0.0000 0.0042(1) Uani 0.826(2) 4 d SP . . M3B LiP1 0.0000 0.0000 0.0000 0.0042(1) Uani 0.174(2) 4 d SP . . M4A NaP1 0.0000 0.2571(3) 0.5000 0.0201(1) Uani 0.058(4) 2 d SP . . M4B LiP1 0.0000 0.2571(3) 0.5000 0.0201(1) Uani 0.942(4) 2 d SP . . A NaP1 0.0000 0.5000 0.0000 0.0416(4) Uani 0.061(3) 4 d SP . . AM NaP1 0.0715(5) 0.5000 0.1452(9) 0.0300(3) Uani 0.319(3) 2 d SP . . H H 0.195(7) 0.0000 0.730(11) 0.006(1) Uiso 0.50(6) 2 d SP . . 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 O1A 0.0051(4) 0.0064(5) 0.0074(5) 0.0001(4) 0.0014(4) -0.0001(4) O1B 0.0051(4) 0.0064(5) 0.0074(5) 0.0001(4) 0.0014(4) -0.0001(4) O2A 0.0053(4) 0.0089(5) 0.0070(5) -0.0001(4) 0.0013(4) 0.0005(4) O2B 0.0053(4) 0.0089(5) 0.0070(5) -0.0001(4) 0.0013(4) 0.0005(4) O3A 0.0111(7) 0.0103(6) 0.0135(7) 0.0000 0.0017(6) 0.0000 O3B 0.0111(7) 0.0103(6) 0.0135(7) 0.0000 0.0017(6) 0.0000 O4A 0.0087(5) 0.0067(5) 0.0103(5) -0.0029(4) 0.0015(4) -0.0001(4) O4B 0.0087(5) 0.0067(5) 0.0103(5) -0.0029(4) 0.0015(4) -0.0001(4) O5A 0.0066(5) 0.0143(5) 0.0086(5) 0.0001(4) 0.0021(4) 0.0057(4) O5B 0.0066(5) 0.0143(5) 0.0086(5) 0.0001(4) 0.0021(4) 0.0057(4) O6A 0.0069(5) 0.0162(6) 0.0088(5) 0.0016(4) 0.0004(4) -0.0054(4) O6B 0.0069(5) 0.0162(6) 0.0088(5) 0.0016(4) 0.0004(4) -0.0054(4) O7A 0.0083(7) 0.0053(6) 0.0176(8) 0.0000 0.0035(6) 0.0000 O7B 0.0083(7) 0.0053(6) 0.0176(8) 0.0000 0.0035(6) 0.0000 T1A 0.0044(2) 0.0044(2) 0.0047(2) -0.0001(2) 0.0009(1) -0.0001(1) T1B 0.0044(2) 0.0044(2) 0.0047(2) -0.0001(2) 0.0009(1) -0.0001(1) T2A 0.0044(2) 0.0051(2) 0.0045(2) -0.0008(2) 0.0010(1) -0.0002(1) T2B 0.0044(2) 0.0051(2) 0.0045(2) -0.0008(2) 0.0010(1) -0.0002(1) M1A 0.0074(2) 0.0071(2) 0.0065(2) 0.0000 0.0027(2) 0.0000 M1B 0.0074(2) 0.0071(2) 0.0065(2) 0.0000 0.0027(2) 0.0000 M2A 0.0048(3) 0.0054(3) 0.0058(2) 0.0000 0.0011(2) 0.0000 M2B 0.0048(3) 0.0054(3) 0.0058(2) 0.0000 0.0011(2) 0.0000 M3A 0.0058(5) 0.0024(5) 0.0038(5) 0.0000 -0.0001(4) 0.0000 M3B 0.0058(5) 0.0024(5) 0.0038(5) 0.0000 -0.0001(4) 0.0000 M4A 0.0168(17) 0.0320(22) 0.0128(17) 0.0000 0.0058(14) 0.0000 M4B 0.0168(17) 0.0320(22) 0.0128(17) 0.0000 0.0058(14) 0.0000 A 0.082(34) 0.014(14) 0.046(22) 0.0000 0.052(23) 0.0000 AM 0.0432(27) 0.0240(20) 0.0314(23) 0.0000 0.0273(21) 0.0000 _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 O6A 1.612(2) . ? T1A O5A 1.613(1) . ? T1A O1A 1.614(1) . ? T1A O7A 1.624(1) . ? T2A O4A 1.589(1) . ? T2A O2A 1.629(1) . ? T2A O5A 1.634(1) 1_556 ? T2A O6A 1.641(1) . ? M1A O1A 2.064(1) 6_556 ? M1A O1A 2.064(1) . ? M1A O3A 2.065(1) 5_556 ? M1A O3A 2.065(1) . ? M1A O2A 2.134(1) . ? M1A O2A 2.134(1) 6_556 ? M2A O4A 1.846(1) 7_556 ? M2A O4A 1.846(1) 4_454 ? M2A O2A 1.942(1) 6_556 ? M2A O2A 1.942(1) 1_554 ? M2A O1A 1.984(1) 6 ? M2A O1A 1.984(1) . ? M3A O1A 2.109(1) . ? M3A O1A 2.109(1) 5 ? M3A O1A 2.109(1) 6 ? M3A O1A 2.109(1) 2 ? M3A O3A 2.133(2) 5_556 ? M3A O3A 2.133(2) 1_554 ? M4A O2A 2.092(3) 6_556 ? M4A O2A 2.092(3) . ? M4A O4A 2.113(1) 4_455 ? M4A O4A 2.113(1) 7_556 ? M4A O6A 2.612(4) 7_556 ? M4A O6A 2.612(4) 4_455 ? M4A O5A 3.126(3) 7_556 ? M4A O5A 3.126(3) 4_455 ? A O7A 2.372(2) 7 ? A O7A 2.372(2) 3_455 ? A O5A 2.693(1) 8 ? A O5A 2.693(1) 3_455 ? A O5A 2.693(1) 4_455 ? A O5A 2.693(1) 7 ? A O6A 3.274(1) 4_454 ? A O6A 3.274(1) 8_556 ? A O6A 3.274(1) 3_454 ? A O6A 3.274(1) 7_556 ? AM O7A 2.471(4) 3_455 ? AM O7A 2.604(4) 7 ? AM O5A 2.673(2) 8 ? AM O5A 2.673(2) 7 ? AM O6A 2.683(3) 8_556 ? AM O6A 2.683(3) 7_556 ? AM O7A 2.932(5) 7_556 ? AM O5A 3.000(3) 4_455 ? AM O5A 3.000(3) 3_455 ? O3A H 0.717(2) . ? 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 O6A T1A O5A 110.6(1) . . ? O6A T1A O1A 111.2(1) . . ? O5A T1A O1A 110.4(1) . . ? O6A T1A O7A 107.3(1) . . ? O5A T1A O7A 106.1(1) . . ? O1A T1A O7A 111.1(1) . . ? O4A T2A O2A 117.0(1) . . ? O4A T2A O5A 110.6(1) . 1_556 ? O2A T2A O5A 107.5(1) . 1_556 ? O4A T2A O6A 105.7(1) . . ? O2A T2A O6A 108.8(1) . . ? O5A T2A O6A 106.7(1) 1_556 . ? O1A M1A O1A 175.1(1) 6_556 . ? O1A M1A O3A 96.8(1) 6_556 5_556 ? O1A M1A O3A 87.0(1) . 5_556 ? O1A M1A O3A 87.0(1) 6_556 . ? O1A M1A O3A 96.8(1) . . ? O3A M1A O3A 80.6(1) 5_556 . ? O1A M1A O2A 78.1(1) 6_556 . ? O1A M1A O2A 98.4(1) . . ? O3A M1A O2A 173.4(1) 5_556 . ? O3A M1A O2A 94.9(1) . . ? O1A M1A O2A 98.4(1) 6_556 6_556 ? O1A M1A O2A 78.1(1) . 6_556 ? O3A M1A O2A 94.9(1) 5_556 6_556 ? O3A M1A O2A 173.4(1) . 6_556 ? O2A M1A O2A 90.0(1) . 6_556 ? O4A M2A O4A 99.9(1) 7_556 4_454 ? O4A M2A O2A 89.3(1) 7_556 6_556 ? O4A M2A O2A 93.7(1) 4_454 6_556 ? O4A M2A O2A 93.7(1) 7_556 1_554 ? O4A M2A O2A 89.3(1) 4_454 1_554 ? O2A M2A O2A 175.4(1) 6_556 1_554 ? O4A M2A O1A 170.7(1) 7_556 6 ? O4A M2A O1A 89.2(1) 4_454 6 ? O2A M2A O1A 91.8(1) 6_556 6 ? O2A M2A O1A 84.7(1) 1_554 6 ? O4A M2A O1A 89.2(1) 7_556 . ? O4A M2A O1A 170.7(1) 4_454 . ? O2A M2A O1A 84.7(1) 6_556 . ? O2A M2A O1A 91.8(1) 1_554 . ? O1A M2A O1A 81.7(1) 6 . ? O1A M3A O1A 180.0 . 5 ? O1A M3A O1A 75.9(1) . 6 ? O1A M3A O1A 104.1(1) 5 6 ? O1A M3A O1A 104.1(1) . 2 ? O1A M3A O1A 75.9(1) 5 2 ? O1A M3A O1A 180.0 6 2 ? O1A M3A O3A 84.1(1) . 5_556 ? O1A M3A O3A 95.9(1) 5 5_556 ? O1A M3A O3A 95.9(1) 6 5_556 ? O1A M3A O3A 84.1(1) 2 5_556 ? O1A M3A O3A 95.9(1) . 1_554 ? O1A M3A O3A 84.1(1) 5 1_554 ? O1A M3A O3A 84.1(1) 6 1_554 ? O1A M3A O3A 95.9(1) 2 1_554 ? O3A M3A O3A 180.0 5_556 1_554 ? O2A M4A O2A 92.3(2) 6_556 . ? O2A M4A O4A 94.5(1) 6_556 4_455 ? O2A M4A O4A 78.6(1) . 4_455 ? O2A M4A O4A 78.6(1) 6_556 7_556 ? O2A M4A O4A 94.5(1) . 7_556 ? O4A M4A O4A 170.1(3) 4_455 7_556 ? O2A M4A O6A 136.1(1) 6_556 7_556 ? O2A M4A O6A 113.3(1) . 7_556 ? O4A M4A O6A 124.2(2) 4_455 7_556 ? O4A M4A O6A 65.0(1) 7_556 7_556 ? O2A M4A O6A 113.3(1) 6_556 4_455 ? O2A M4A O6A 136.1(1) . 4_455 ? O4A M4A O6A 65.0(1) 4_455 4_455 ? O4A M4A O6A 124.2(2) 7_556 4_455 ? O6A M4A O6A 72.5(1) 7_556 4_455 ? O2A M4A O5A 169.1(2) 6_556 7_556 ? O2A M4A O5A 84.7(1) . 7_556 ? O4A M4A O5A 74.6(1) 4_455 7_556 ? O4A M4A O5A 112.1(1) 7_556 7_556 ? O6A M4A O5A 54.2(1) 7_556 7_556 ? O6A M4A O5A 63.2(1) 4_455 7_556 ? O2A M4A O5A 84.7(1) 6_556 4_455 ? O2A M4A O5A 169.1(2) . 4_455 ? O4A M4A O5A 112.1(2) 4_455 4_455 ? O4A M4A O5A 74.6(1) 7_556 4_455 ? O6A M4A O5A 63.2(1) 7_556 4_455 ? O6A M4A O5A 54.2(1) 4_455 4_455 ? O5A M4A O5A 100.1(2) 7_556 4_455 ? O7A A O7A 180.0 7 3_455 ? O7A A O5A 61.0(1) 7 8 ? O7A A O5A 119.0(1) 3_455 8 ? O7A A O5A 119.0(1) 7 3_455 ? O7A A O5A 61.0(1) 3_455 3_455 ? O5A A O5A 64.8(1) 8 3_455 ? O7A A O5A 119.0(1) 7 4_455 ? O7A A O5A 61.0(1) 3_455 4_455 ? O5A A O5A 180.0 8 4_455 ? O5A A O5A 115.2(1) 3_455 4_455 ? O7A A O5A 61.0(1) 7 7 ? O7A A O5A 119.0(1) 3_455 7 ? O5A A O5A 115.2(1) 8 7 ? O5A A O5A 180.0 3_455 7 ? O5A A O5A 64.8(1) 4_455 7 ? O7A A O6A 78.3(1) 7 4_454 ? O7A A O6A 101.7(1) 3_455 4_454 ? O5A A O6A 128.85(3) 8 4_454 ? O5A A O6A 119.66(3) 3_455 4_454 ? O5A A O6A 51.15(3) 4_455 4_454 ? O5A A O6A 60.34(3) 7 4_454 ? O7A A O6A 101.7(1) 7 8_556 ? O7A A O6A 78.3(1) 3_455 8_556 ? O5A A O6A 51.15(3) 8 8_556 ? O5A A O6A 60.34(3) 3_455 8_556 ? O5A A O6A 128.85(3) 4_455 8_556 ? O5A A O6A 119.66(3) 7 8_556 ? O6A A O6A 180.0 4_454 8_556 ? O7A A O6A 78.3(1) 7 3_454 ? O7A A O6A 101.7(1) 3_455 3_454 ? O5A A O6A 60.34(3) 8 3_454 ? O5A A O6A 51.15(3) 3_455 3_454 ? O5A A O6A 119.66(3) 4_455 3_454 ? O5A A O6A 128.85(3) 7 3_454 ? O6A A O6A 83.3(1) 4_454 3_454 ? O6A A O6A 96.7(1) 8_556 3_454 ? O7A A O6A 101.7(1) 7 7_556 ? O7A A O6A 78.3(1) 3_455 7_556 ? O5A A O6A 119.66(3) 8 7_556 ? O5A A O6A 128.85(3) 3_455 7_556 ? O5A A O6A 60.34(3) 4_455 7_556 ? O5A A O6A 51.15(3) 7 7_556 ? O6A A O6A 96.7(1) 4_454 7_556 ? O6A A O6A 83.3(1) 8_556 7_556 ? O6A A O6A 180.0 3_454 7_556 ? O7A AM O7A 138.3(2) 3_455 7 ? O7A AM O5A 116.1(1) 3_455 8 ? O7A AM O5A 58.7(1) 7 8 ? O7A AM O5A 116.1(1) 3_455 7 ? O7A AM O5A 58.7(1) 7 7 ? O5A AM O5A 116.6(1) 8 7 ? O7A AM O6A 89.5(1) 3_455 8_556 ? O7A AM O6A 113.3(1) 7 8_556 ? O5A AM O6A 58.8(1) 8 8_556 ? O5A AM O6A 149.5(2) 7 8_556 ? O7A AM O6A 89.5(1) 3_455 7_556 ? O7A AM O6A 113.3(1) 7 7_556 ? O5A AM O6A 149.5(2) 8 7_556 ? O5A AM O6A 58.8(1) 7 7_556 ? O6A AM O6A 108.4(1) 8_556 7_556 ? O7A AM O7A 77.2(1) 3_455 7_556 ? O7A AM O7A 144.5(2) 7 7_556 ? O5A AM O7A 112.2(1) 8 7_556 ? O5A AM O7A 112.2(1) 7 7_556 ? O6A AM O7A 55.1(1) 8_556 7_556 ? O6A AM O7A 55.1(1) 7_556 7_556 ? O7A AM O5A 55.4(1) 3_455 4_455 ? O7A AM O5A 102.2 7(1) 4_455 ? O5A AM O5A 143.4(2) 8 4_455 ? O5A AM O5A 60.8(1) 7 4_455 ? O6A AM O5A 142.9(1) 8_556 4_455 ? O6A AM O5A 64.4(1) 7_556 4_455 ? O7A AM O5A 100.8(1) 7_556 4_455 ? O7A AM O5A 55.4(1) 3_455 3_455 ? O7A AM O5A 102.2(1) 7 3_455 ? O5A AM O5A 60.8(1) 8 3_455 ? O5A AM O5A 143.4(2) 7 3_455 ? O6A AM O5A 64.4(1) 8_556 3_455 ? O6A AM O5A 142.9(1) 7_556 3_455 ? O7A AM O5A 100.8(1) 7_556 3_455 ? O5A AM O5A 98.6(1) 4_455 3_455 ? M1A O3A H 122.4(2) 5_556 . ? M1A O3A H 122.4(2) . . ? M3A O3A H 117.9(2) 1_556 . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 30.10 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.378 _refine_diff_density_min -0.311 _refine_diff_density_rms 0.069