data_NYSM2352_A_1_0m_a _publ_section_references ; Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _diffrn_source_voltage '50 kV' _diffrn_source_current '30 mA' _exptl_crystal_recrystallization_method '?' _publ_contact_author_id_orcid '?' _audit_contact_author_phone '?' _audit_contact_author_name 'Hughes, John M.' _audit_contact_author_email 'jmhughes@uvm.edu' _audit_contact_author_address '?' _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al0 H0.68 Ca1.97 Cl1.32 Fe3.47 K0.78 Mg1.53 Na0.30 O22.68 Si7.70' _chemical_formula_weight 974.23 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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca' 'Ca' 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 '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' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_H-M_alt 'C 2/m' _space_group_name_Hall '-C 2y' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_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 9.9493(4) _cell_length_b 18.3552(7) _cell_length_c 5.3838(2) _cell_angle_alpha 90 _cell_angle_beta 104.6910(10) _cell_angle_gamma 90 _cell_volume 951.05(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7660 _cell_measurement_theta_min 2.3895 _cell_measurement_theta_max 33.3125 _exptl_crystal_description equant _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.402 _exptl_crystal_F_000 957 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.349 _exptl_crystal_size_mid 0.276 _exptl_crystal_size_min 0.126 _exptl_absorpt_coefficient_mu 4.160 _shelx_estimated_absorpt_T_min 0.325 _shelx_estimated_absorpt_T_max 0.622 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5734 _exptl_absorpt_correction_T_max 0.7466 _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine focus sealed tube' _diffrn_measurement_device_type 'ApexII CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 10639 _diffrn_reflns_av_unetI/netI 0.0082 _diffrn_reflns_av_R_equivalents 0.0125 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.219 _diffrn_reflns_theta_max 33.366 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.958 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.958 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.958 _diffrn_reflns_point_group_measured_fraction_full 0.992 _reflns_number_total 1828 _reflns_number_gt 1791 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker BIS 2016.5.0.1/14-Jun-2016 && APEX3_2016.5-0' _computing_cell_refinement 'SAINT V8.40A' _computing_data_reduction 'SAINT V8.40A' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material 'FinalCif by Daniel Kratzert, Freiburg 2019' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0096P)^2^+1.4696P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_extinction_coef 0.00053(11) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1828 _refine_ls_number_parameters 121 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0174 _refine_ls_R_factor_gt 0.0168 _refine_ls_wR_factor_ref 0.0385 _refine_ls_wR_factor_gt 0.0382 _refine_ls_goodness_of_fit_ref 1.261 _refine_ls_restrained_S_all 1.261 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group MgM1 Mg 0.000000 0.0873(7) 0.500000 0.00706(11) Uani 0.145(5) 2 d S T P . . FeM1 Fe 0.000000 0.09791(3) 0.500000 0.00706(11) Uani 0.855(5) 2 d S T P . . MgM2 Mg 0.000000 0.17936(2) 0.000000 0.00541(11) Uani 0.577(4) 2 d S T P . . FeM2 Fe 0.000000 0.17936(2) 0.000000 0.00541(11) Uani 0.423(4) 2 d S T P . . MgM3 Mg 0.000000 0.000000 0.000000 0.00757(11) Uani 0.088(5) 4 d S T P . . FeM3 Fe 0.000000 0.000000 0.000000 0.00757(11) Uani 0.912(5) 4 d S T P . . M4 Ca 0.000000 0.28067(2) 0.500000 0.01082(10) Uani 0.987(3) 2 d S T P . . Si1 Si 0.27760(3) 0.08573(2) 0.29987(6) 0.00665(10) Uani 0.958(3) 1 d . . P . . Si2 Si 0.29127(3) 0.17330(2) 0.80955(6) 0.00524(9) Uani 0.968(3) 1 d . . P . . O1 O 0.10326(9) 0.09086(5) 0.21503(16) 0.01016(17) Uani 1 1 d . . . . . O2 O 0.12179(8) 0.17840(5) 0.73402(16) 0.00949(16) Uani 1 1 d . . . . . O3 O 0.155(4) 0.000000 0.728(5) 0.0070(2) Uani 0.340(10) 2 d DS T P . . H3 H 0.068(9) 0.000000 0.76(4) 0.13(8) Uiso 0.34 2 d DS . P . . Cl3 Cl 0.1634(5) 0.000000 0.7331(7) 0.0070(2) Uani 0.660(10) 2 d S T P . . O4 O 0.36942(9) 0.24915(5) 0.79628(17) 0.01106(17) Uani 1 1 d . . . . . O5 O 0.34640(9) 0.13514(5) 0.09504(16) 0.01167(18) Uani 1 1 d . . . . . O6 O 0.34283(9) 0.12394(5) 0.59151(16) 0.01116(17) Uani 1 1 d . . . . . O7 O 0.33449(13) 0.000000 0.3052(3) 0.0142(2) Uani 1 2 d S T P . . A2M K 0.500000 0.000000 0.000000 0.0392(7) Uani 0.783(17) 4 d S T P . . A2 Na 0.500000 -0.027(4) 0.000000 0.070(13) Uiso 0.070(15) 2 d S . P . . AM Na 0.104(2) 0.000000 0.699(2) 0.004(3) Uiso 0.078(8) 2 d S . P . . 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 MgM1 0.00780(12) 0.0080(3) 0.00584(12) 0.000 0.00260(8) 0.000 FeM1 0.00780(12) 0.0080(3) 0.00584(12) 0.000 0.00260(8) 0.000 MgM2 0.00558(16) 0.00522(16) 0.00570(16) 0.000 0.00193(10) 0.000 FeM2 0.00558(16) 0.00522(16) 0.00570(16) 0.000 0.00193(10) 0.000 MgM3 0.00790(16) 0.00682(16) 0.00782(17) 0.000 0.00164(11) 0.000 FeM3 0.00790(16) 0.00682(16) 0.00782(17) 0.000 0.00164(11) 0.000 M4 0.01257(16) 0.00897(15) 0.01351(16) 0.000 0.00812(11) 0.000 Si1 0.00644(15) 0.00699(15) 0.00651(15) -0.00019(10) 0.00165(10) -0.00051(10) Si2 0.00525(14) 0.00573(14) 0.00502(14) 0.00029(9) 0.00184(9) -0.00023(9) O1 0.0096(4) 0.0125(4) 0.0089(4) -0.0006(3) 0.0034(3) -0.0013(3) O2 0.0070(3) 0.0113(4) 0.0098(4) 0.0003(3) 0.0017(3) 0.0006(3) O3 0.0078(5) 0.0074(3) 0.0065(3) 0.000 0.0028(3) 0.000 Cl3 0.0078(5) 0.0074(3) 0.0065(3) 0.000 0.0028(3) 0.000 O4 0.0126(4) 0.0098(4) 0.0119(4) -0.0013(3) 0.0052(3) -0.0029(3) O5 0.0107(4) 0.0141(4) 0.0100(4) 0.0040(3) 0.0021(3) 0.0003(3) O6 0.0103(4) 0.0117(4) 0.0124(4) -0.0031(3) 0.0046(3) -0.0005(3) O7 0.0112(5) 0.0167(6) 0.0150(6) 0.000 0.0036(4) 0.000 A2M 0.0414(7) 0.0300(13) 0.0638(9) 0.000 0.0455(6) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag MgM1 O1 2.0525(9) 2_556 ? MgM1 O1 2.0526(9) . ? MgM1 AM 2.056(14) 5_556 ? MgM1 AM 2.056(14) . ? MgM1 O2 2.253(9) 2_556 ? MgM1 O2 2.253(9) . ? MgM1 O3 2.34(3) 5_556 ? MgM1 O3 2.34(3) . ? FeM1 O1 2.0556(8) 2_556 ? FeM1 O1 2.0556(8) . ? FeM1 O2 2.1128(9) 2_556 ? FeM1 O2 2.1128(9) . ? FeM1 AM 2.211(10) 5_556 ? FeM1 AM 2.211(10) . ? FeM1 Cl3 2.532(3) . ? FeM1 MgM2 3.0791(3) . ? MgM2 O4 1.9724(9) 7_556 ? MgM2 O4 1.9724(9) 8_454 ? MgM2 O2 2.0974(8) 2_556 ? MgM2 O2 2.0974(8) 1_554 ? MgM2 O1 2.1049(9) . ? MgM2 O1 2.1050(9) 2 ? MgM3 AM 2.134(13) 5_556 ? MgM3 AM 2.134(13) 1_554 ? MgM3 O1 2.1386(8) 5 ? MgM3 O1 2.1386(8) 6 ? MgM3 O1 2.1386(8) 2 ? MgM3 O1 2.1387(8) . ? MgM3 O3 2.38(3) 5_556 ? MgM3 O3 2.38(3) 1_554 ? FeM3 AM 2.134(13) 5_556 ? FeM3 AM 2.134(13) 1_554 ? FeM3 O1 2.1386(8) 5 ? FeM3 O1 2.1386(8) 6 ? FeM3 O1 2.1386(8) 2 ? FeM3 O1 2.1387(8) . ? FeM3 O3 2.38(3) 5_556 ? FeM3 O3 2.38(3) 1_554 ? M4 O4 2.3628(8) 8_455 ? M4 O4 2.3628(8) 7_556 ? M4 O2 2.4094(9) . ? M4 O2 2.4094(9) 2_556 ? M4 O6 2.4787(9) 7_556 ? M4 O6 2.4787(9) 8_455 ? M4 O5 2.7905(9) 7_556 ? M4 O5 2.7905(9) 8_455 ? Si1 O7 1.6700(5) . ? Si1 O1 1.6806(9) . ? Si1 O6 1.6917(9) . ? Si1 O5 1.7000(9) . ? Si2 O4 1.6050(9) . ? Si2 O2 1.6339(9) . ? Si2 O5 1.6512(9) 1_556 ? Si2 O6 1.6635(9) . ? O1 AM 2.782(15) 5_556 ? O3 AM 2.99(5) 5_556 ? O3 A2M 3.37(4) 1_556 ? Cl3 AM 0.57(2) . ? Cl3 AM 3.059(17) 5_556 ? Cl3 A2M 3.293(4) 1_556 ? Cl3 A2 3.331(11) 5_656 ? Cl3 A2 3.331(11) 1_556 ? O5 A2 2.63(5) 5_655 ? O5 A2M 3.0243(9) . ? O6 A2 2.95(4) 5_656 ? O6 A2M 3.2731(9) 1_556 ? O7 A2M 2.6047(13) . ? O7 A2 2.653(13) . ? O7 A2 2.653(13) 5_655 ? A2M A2 0.50(7) . ? A2M A2 0.50(7) 5_655 ? A2 A2 1.01(14) 5_655 ? AM AM 2.58(3) 5_556 ? 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 O1 MgM1 O1 176.4(7) 2_556 . ? O1 MgM1 AM 97.6(5) 2_556 5_556 ? O1 MgM1 AM 85.2(4) . 5_556 ? O1 MgM1 AM 85.2(4) 2_556 . ? O1 MgM1 AM 97.6(5) . . ? AM MgM1 AM 77.6(9) 5_556 . ? O1 MgM1 O2 95.4(3) 2_556 2_556 ? O1 MgM1 O2 81.9(2) . 2_556 ? AM MgM1 O2 99.1(4) 5_556 2_556 ? AM MgM1 O2 176.7(6) . 2_556 ? O1 MgM1 O2 81.9(2) 2_556 . ? O1 MgM1 O2 95.4(3) . . ? AM MgM1 O2 176.7(6) 5_556 . ? AM MgM1 O2 99.1(4) . . ? O2 MgM1 O2 84.2(4) 2_556 . ? O1 MgM1 O3 91.5(7) 2_556 5_556 ? O1 MgM1 O3 90.9(7) . 5_556 ? AM MgM1 O3 10.3(6) 5_556 5_556 ? AM MgM1 O3 85.3(10) . 5_556 ? O2 MgM1 O3 91.5(6) 2_556 5_556 ? O2 MgM1 O3 171.7(8) . 5_556 ? O1 MgM1 O3 90.9(7) 2_556 . ? O1 MgM1 O3 91.5(7) . . ? AM MgM1 O3 85.3(10) 5_556 . ? AM MgM1 O3 10.3(6) . . ? O2 MgM1 O3 171.7(8) 2_556 . ? O2 MgM1 O3 91.5(6) . . ? O3 MgM1 O3 93.7(13) 5_556 . ? O1 FeM1 O1 172.78(6) 2_556 . ? O1 FeM1 O2 99.76(3) 2_556 2_556 ? O1 FeM1 O2 85.33(3) . 2_556 ? O1 FeM1 O2 85.33(3) 2_556 . ? O1 FeM1 O2 99.76(3) . . ? O2 FeM1 O2 91.27(5) 2_556 . ? O1 FeM1 AM 92.8(3) 2_556 5_556 ? O1 FeM1 AM 81.3(4) . 5_556 ? O2 FeM1 AM 98.7(4) 2_556 5_556 ? O2 FeM1 AM 170.0(4) . 5_556 ? O1 FeM1 AM 81.3(4) 2_556 . ? O1 FeM1 AM 92.8(3) . . ? O2 FeM1 AM 170.0(4) 2_556 . ? O2 FeM1 AM 98.7(4) . . ? AM FeM1 AM 71.3(7) 5_556 . ? O1 FeM1 Cl3 87.99(10) 2_556 . ? O1 FeM1 Cl3 86.89(10) . . ? O2 FeM1 Cl3 172.22(9) 2_556 . ? O2 FeM1 Cl3 90.10(7) . . ? AM FeM1 Cl3 80.0(4) 5_556 . ? AM FeM1 Cl3 11.4(5) . . ? O1 FeM1 MgM2 142.55(3) 2_556 . ? O1 FeM1 MgM2 42.88(3) . . ? O2 FeM1 MgM2 42.81(2) 2_556 . ? O2 FeM1 MgM2 93.14(3) . . ? AM FeM1 MgM2 94.3(2) 5_556 . ? AM FeM1 MgM2 135.6(3) . . ? Cl3 FeM1 MgM2 129.46(9) . . ? O4 MgM2 O4 96.58(5) 7_556 8_454 ? O4 MgM2 O2 92.24(3) 7_556 2_556 ? O4 MgM2 O2 88.40(3) 8_454 2_556 ? O4 MgM2 O2 88.40(3) 7_556 1_554 ? O4 MgM2 O2 92.24(3) 8_454 1_554 ? O2 MgM2 O2 179.04(5) 2_556 1_554 ? O4 MgM2 O1 92.69(3) 7_556 . ? O4 MgM2 O1 168.53(4) 8_454 . ? O2 MgM2 O1 84.49(3) 2_556 . ? O2 MgM2 O1 94.77(3) 1_554 . ? O4 MgM2 O1 168.53(4) 7_556 2 ? O4 MgM2 O1 92.69(3) 8_454 2 ? O2 MgM2 O1 94.77(3) 2_556 2 ? O2 MgM2 O1 84.49(3) 1_554 2 ? O1 MgM2 O1 78.99(5) . 2 ? AM MgM3 AM 180.0(8) 5_556 1_554 ? AM MgM3 O1 98.7(3) 5_556 5 ? AM MgM3 O1 81.3(3) 1_554 5 ? AM MgM3 O1 81.3(3) 5_556 6 ? AM MgM3 O1 98.7(3) 1_554 6 ? O1 MgM3 O1 77.51(5) 5 6 ? AM MgM3 O1 98.7(3) 5_556 2 ? AM MgM3 O1 81.3(3) 1_554 2 ? O1 MgM3 O1 102.49(5) 5 2 ? O1 MgM3 O1 180.00(5) 6 2 ? AM MgM3 O1 81.3(3) 5_556 . ? AM MgM3 O1 98.7(3) 1_554 . ? O1 MgM3 O1 180.0 5 . ? O1 MgM3 O1 102.49(5) 6 . ? O1 MgM3 O1 77.51(5) 2 . ? AM MgM3 O3 10.7(7) 5_556 5_556 ? AM MgM3 O3 169.3(7) 1_554 5_556 ? O1 MgM3 O3 92.1(5) 5 5_556 ? O1 MgM3 O3 87.9(5) 6 5_556 ? O1 MgM3 O3 92.1(5) 2 5_556 ? O1 MgM3 O3 87.9(5) . 5_556 ? AM MgM3 O3 169.3(7) 5_556 1_554 ? AM MgM3 O3 10.7(7) 1_554 1_554 ? O1 MgM3 O3 87.9(5) 5 1_554 ? O1 MgM3 O3 92.1(5) 6 1_554 ? O1 MgM3 O3 87.9(5) 2 1_554 ? O1 MgM3 O3 92.1(5) . 1_554 ? O3 MgM3 O3 180.0(11) 5_556 1_554 ? AM FeM3 AM 180.0(8) 5_556 1_554 ? AM FeM3 O1 98.7(3) 5_556 5 ? AM FeM3 O1 81.3(3) 1_554 5 ? AM FeM3 O1 81.3(3) 5_556 6 ? AM FeM3 O1 98.7(3) 1_554 6 ? O1 FeM3 O1 77.51(5) 5 6 ? AM FeM3 O1 98.7(3) 5_556 2 ? AM FeM3 O1 81.3(3) 1_554 2 ? O1 FeM3 O1 102.49(5) 5 2 ? O1 FeM3 O1 180.00(5) 6 2 ? AM FeM3 O1 81.3(3) 5_556 . ? AM FeM3 O1 98.7(3) 1_554 . ? O1 FeM3 O1 180.0 5 . ? O1 FeM3 O1 102.49(5) 6 . ? O1 FeM3 O1 77.51(5) 2 . ? AM FeM3 O3 10.7(7) 5_556 5_556 ? AM FeM3 O3 169.3(7) 1_554 5_556 ? O1 FeM3 O3 92.1(5) 5 5_556 ? O1 FeM3 O3 87.9(5) 6 5_556 ? O1 FeM3 O3 92.1(5) 2 5_556 ? O1 FeM3 O3 87.9(5) . 5_556 ? AM FeM3 O3 169.3(7) 5_556 1_554 ? AM FeM3 O3 10.7(7) 1_554 1_554 ? O1 FeM3 O3 87.9(5) 5 1_554 ? O1 FeM3 O3 92.1(5) 6 1_554 ? O1 FeM3 O3 87.9(5) 2 1_554 ? O1 FeM3 O3 92.1(5) . 1_554 ? O3 FeM3 O3 180.0(11) 5_556 1_554 ? O4 M4 O4 153.22(4) 8_455 7_556 ? O4 M4 O2 75.89(3) 8_455 . ? O4 M4 O2 83.27(3) 7_556 . ? O4 M4 O2 83.27(3) 8_455 2_556 ? O4 M4 O2 75.89(3) 7_556 2_556 ? O2 M4 O2 77.64(4) . 2_556 ? O4 M4 O6 141.29(3) 8_455 7_556 ? O4 M4 O6 63.05(3) 7_556 7_556 ? O2 M4 O6 113.28(3) . 7_556 ? O2 M4 O6 134.86(3) 2_556 7_556 ? O4 M4 O6 63.05(3) 8_455 8_455 ? O4 M4 O6 141.29(3) 7_556 8_455 ? O2 M4 O6 134.86(3) . 8_455 ? O2 M4 O6 113.28(3) 2_556 8_455 ? O6 M4 O6 90.13(4) 7_556 8_455 ? O4 M4 O5 83.50(3) 8_455 7_556 ? O4 M4 O5 111.70(3) 7_556 7_556 ? O2 M4 O5 85.40(3) . 7_556 ? O2 M4 O5 160.59(3) 2_556 7_556 ? O6 M4 O5 61.06(3) 7_556 7_556 ? O6 M4 O5 72.64(3) 8_455 7_556 ? O4 M4 O5 111.70(3) 8_455 8_455 ? O4 M4 O5 83.50(3) 7_556 8_455 ? O2 M4 O5 160.59(3) . 8_455 ? O2 M4 O5 85.40(3) 2_556 8_455 ? O6 M4 O5 72.64(3) 7_556 8_455 ? O6 M4 O5 61.06(3) 8_455 8_455 ? O5 M4 O5 112.75(4) 7_556 8_455 ? O7 Si1 O1 112.30(5) . . ? O7 Si1 O6 109.03(6) . . ? O1 Si1 O6 110.83(4) . . ? O7 Si1 O5 108.87(5) . . ? O1 Si1 O5 110.58(4) . . ? O6 Si1 O5 104.96(4) . . ? O4 Si2 O2 114.86(5) . . ? O4 Si2 O5 111.04(5) . 1_556 ? O2 Si2 O5 109.52(4) . 1_556 ? O4 Si2 O6 101.62(5) . . ? O2 Si2 O6 109.82(4) . . ? O5 Si2 O6 109.68(5) 1_556 . ? Si1 O1 MgM1 118.22(5) . . ? Si1 O1 FeM1 118.52(5) . . ? MgM1 O1 FeM1 5.4(4) . . ? Si1 O1 MgM2 121.26(5) . . ? MgM1 O1 MgM2 99.7(3) . . ? FeM1 O1 MgM2 95.47(4) . . ? Si1 O1 MgM3 115.11(5) . . ? MgM1 O1 MgM3 96.7(3) . . ? FeM1 O1 MgM3 100.99(4) . . ? MgM2 O1 MgM3 101.75(4) . . ? Si1 O1 FeM3 115.11(5) . . ? MgM1 O1 FeM3 96.7(3) . . ? FeM1 O1 FeM3 100.99(4) . . ? MgM2 O1 FeM3 101.75(4) . . ? MgM3 O1 FeM3 0.0 . . ? Si1 O1 AM 132.8(3) . 5_556 ? MgM1 O1 AM 47.4(3) . 5_556 ? FeM1 O1 AM 51.78(17) . 5_556 ? MgM2 O1 AM 105.9(3) . 5_556 ? MgM3 O1 AM 49.29(17) . 5_556 ? FeM3 O1 AM 49.29(17) . 5_556 ? Si2 O2 MgM2 124.68(5) . 1_556 ? Si2 O2 FeM1 120.53(5) . . ? MgM2 O2 FeM1 94.00(3) 1_556 . ? Si2 O2 MgM1 118.12(16) . . ? MgM2 O2 MgM1 93.79(4) 1_556 . ? FeM1 O2 MgM1 3.5(2) . . ? Si2 O2 M4 121.68(4) . . ? MgM2 O2 M4 92.84(3) 1_556 . ? FeM1 O2 M4 95.55(3) . . ? MgM1 O2 M4 99.1(2) . . ? MgM1 O3 MgM1 86.3(13) . 5_556 ? MgM1 O3 MgM3 83.1(10) . 1_556 ? MgM1 O3 MgM3 83.1(10) 5_556 1_556 ? MgM1 O3 AM 43.3(6) . 5_556 ? MgM1 O3 AM 43.3(6) 5_556 5_556 ? MgM3 O3 AM 84.7(12) 1_556 5_556 ? MgM1 O3 A2M 133.5(8) . 1_556 ? MgM1 O3 A2M 133.5(8) 5_556 1_556 ? MgM3 O3 A2M 118.7(10) 1_556 1_556 ? AM O3 A2M 156.6(10) 5_556 1_556 ? AM Cl3 MgM1 47.5(4) . . ? AM Cl3 MgM1 47.5(4) . 5_556 ? MgM1 Cl3 MgM1 83.9(5) . 5_556 ? AM Cl3 MgM3 53.0(9) . 1_556 ? MgM1 Cl3 MgM3 80.97(13) . 1_556 ? MgM1 Cl3 MgM3 80.97(13) 5_556 1_556 ? AM Cl3 FeM1 50.2(4) . 5_556 ? MgM1 Cl3 FeM1 87.1(3) . 5_556 ? MgM1 Cl3 FeM1 3.3(2) 5_556 5_556 ? MgM3 Cl3 FeM1 81.45(12) 1_556 5_556 ? AM Cl3 FeM1 50.2(4) . . ? MgM1 Cl3 FeM1 3.3(2) . . ? MgM1 Cl3 FeM1 87.2(3) 5_556 . ? MgM3 Cl3 FeM1 81.45(12) 1_556 . ? FeM1 Cl3 FeM1 90.42(14) 5_556 . ? AM Cl3 AM 29.3(11) . 5_556 ? MgM1 Cl3 AM 42.1(2) . 5_556 ? MgM1 Cl3 AM 42.1(2) 5_556 5_556 ? MgM3 Cl3 AM 82.3(2) 1_556 5_556 ? FeM1 Cl3 AM 45.38(6) 5_556 5_556 ? FeM1 Cl3 AM 45.39(6) . 5_556 ? AM Cl3 A2M 173.1(9) . 1_556 ? MgM1 Cl3 A2M 135.1(2) . 1_556 ? MgM1 Cl3 A2M 135.1(2) 5_556 1_556 ? MgM3 Cl3 A2M 120.09(14) 1_556 1_556 ? FeM1 Cl3 A2M 132.09(9) 5_556 1_556 ? FeM1 Cl3 A2M 132.09(9) . 1_556 ? AM Cl3 A2M 157.6(3) 5_556 1_556 ? AM Cl3 A2 168.9(11) . 5_656 ? MgM1 Cl3 A2 126.8(12) . 5_656 ? MgM1 Cl3 A2 143.2(11) 5_556 5_656 ? MgM3 Cl3 A2 119.71(17) 1_556 5_656 ? FeM1 Cl3 A2 140.3(11) 5_556 5_656 ? FeM1 Cl3 A2 123.7(11) . 5_656 ? AM Cl3 A2 156.1(5) 5_556 5_656 ? A2M Cl3 A2 8.7(12) 1_556 5_656 ? AM Cl3 A2 168.9(11) . 1_556 ? MgM1 Cl3 A2 143.2(11) . 1_556 ? MgM1 Cl3 A2 126.8(12) 5_556 1_556 ? MgM3 Cl3 A2 119.71(17) 1_556 1_556 ? FeM1 Cl3 A2 123.7(11) 5_556 1_556 ? FeM1 Cl3 A2 140.3(11) . 1_556 ? AM Cl3 A2 156.1(5) 5_556 1_556 ? A2M Cl3 A2 8.7(12) 1_556 1_556 ? A2 Cl3 A2 17(2) 5_656 1_556 ? Si2 O4 MgM2 144.15(6) . 7_556 ? Si2 O4 M4 100.64(4) . 7_556 ? MgM2 O4 M4 97.59(3) 7_556 7_556 ? Si2 O5 Si1 137.46(6) 1_554 . ? Si2 O5 A2 102.1(4) 1_554 5_655 ? Si1 O5 A2 94.3(9) . 5_655 ? Si2 O5 M4 118.63(4) 1_554 7_556 ? Si1 O5 M4 91.11(4) . 7_556 ? A2 O5 M4 109.8(5) 5_655 7_556 ? Si2 O5 A2M 104.67(4) 1_554 . ? Si1 O5 A2M 88.63(4) . . ? A2 O5 A2M 6.3(10) 5_655 . ? M4 O5 A2M 112.72(3) 7_556 . ? Si2 O6 Si1 140.03(6) . . ? Si2 O6 M4 94.51(4) . 7_556 ? Si1 O6 M4 102.78(4) . 7_556 ? Si2 O6 A2 90.1(7) . 5_656 ? Si1 O6 A2 116.7(10) . 5_656 ? M4 O6 A2 109.3(7) 7_556 5_656 ? Si2 O6 A2M 94.86(4) . 1_556 ? Si1 O6 A2M 109.93(4) . 1_556 ? M4 O6 A2M 113.99(3) 7_556 1_556 ? A2 O6 A2M 7.1(11) 5_656 1_556 ? Si1 O7 Si1 140.86(8) . 6 ? Si1 O7 A2M 104.76(4) . . ? Si1 O7 A2M 104.76(4) 6 . ? Si1 O7 A2 115.4(14) . . ? Si1 O7 A2 94.1(14) 6 . ? A2M O7 A2 10.9(15) . . ? Si1 O7 A2 94.1(14) . 5_655 ? Si1 O7 A2 115.4(14) 6 5_655 ? A2M O7 A2 10.9(15) . 5_655 ? A2 O7 A2 22(3) . 5_655 ? A2 A2M A2 180.0 . 5_655 ? A2 A2M O7 90.0 . 5_655 ? A2 A2M O7 90.0 5_655 5_655 ? A2 A2M O7 90.0 . . ? A2 A2M O7 90.0 5_655 . ? O7 A2M O7 180.0 5_655 . ? A2 A2M O5 145.102(16) . . ? A2 A2M O5 34.898(16) 5_655 . ? O7 A2M O5 122.287(17) 5_655 . ? O7 A2M O5 57.713(17) . . ? A2 A2M O5 34.897(16) . 6 ? A2 A2M O5 145.103(16) 5_655 6 ? O7 A2M O5 122.286(17) 5_655 6 ? O7 A2M O5 57.714(17) . 6 ? O5 A2M O5 110.21(3) . 6 ? A2 A2M O5 145.103(16) . 2_655 ? A2 A2M O5 34.897(16) 5_655 2_655 ? O7 A2M O5 57.714(17) 5_655 2_655 ? O7 A2M O5 122.286(17) . 2_655 ? O5 A2M O5 69.79(3) . 2_655 ? O5 A2M O5 180.000(19) 6 2_655 ? A2 A2M O5 34.897(16) . 5_655 ? A2 A2M O5 145.103(16) 5_655 5_655 ? O7 A2M O5 57.714(17) 5_655 5_655 ? O7 A2M O5 122.286(17) . 5_655 ? O5 A2M O5 180.0 . 5_655 ? O5 A2M O5 69.79(3) 6 5_655 ? O5 A2M O5 110.21(3) 2_655 5_655 ? A2 A2M O6 45.967(15) . 6_554 ? A2 A2M O6 134.033(15) 5_655 6_554 ? O7 A2M O6 81.19(2) 5_655 6_554 ? O7 A2M O6 98.81(2) . 6_554 ? O5 A2M O6 120.53(2) . 6_554 ? O5 A2M O6 50.79(2) 6 6_554 ? O5 A2M O6 129.21(2) 2_655 6_554 ? O5 A2M O6 59.47(2) 5_655 6_554 ? A2 A2M O6 134.033(15) . 2_656 ? A2 A2M O6 45.967(15) 5_655 2_656 ? O7 A2M O6 98.81(2) 5_655 2_656 ? O7 A2M O6 81.19(2) . 2_656 ? O5 A2M O6 59.47(2) . 2_656 ? O5 A2M O6 129.21(2) 6 2_656 ? O5 A2M O6 50.79(2) 2_655 2_656 ? O5 A2M O6 120.53(2) 5_655 2_656 ? O6 A2M O6 180.00(4) 6_554 2_656 ? A2 A2M O6 45.967(15) . 5_656 ? A2 A2M O6 134.033(15) 5_655 5_656 ? O7 A2M O6 98.81(2) 5_655 5_656 ? O7 A2M O6 81.19(2) . 5_656 ? O5 A2M O6 129.21(2) . 5_656 ? O5 A2M O6 59.47(2) 6 5_656 ? O5 A2M O6 120.53(2) 2_655 5_656 ? O5 A2M O6 50.79(2) 5_655 5_656 ? O6 A2M O6 91.93(3) 6_554 5_656 ? O6 A2M O6 88.07(3) 2_656 5_656 ? A2 A2M O6 134.033(15) . 1_554 ? A2 A2M O6 45.967(15) 5_655 1_554 ? O7 A2M O6 81.19(2) 5_655 1_554 ? O7 A2M O6 98.81(2) . 1_554 ? O5 A2M O6 50.79(2) . 1_554 ? O5 A2M O6 120.53(2) 6 1_554 ? O5 A2M O6 59.47(2) 2_655 1_554 ? O5 A2M O6 129.21(2) 5_655 1_554 ? O6 A2M O6 88.07(3) 6_554 1_554 ? O6 A2M O6 91.93(3) 2_656 1_554 ? O6 A2M O6 180.00(2) 5_656 1_554 ? A2M A2 A2 0.0 . 5_655 ? A2M A2 O5 138.8(10) . 6 ? A2 A2 O5 138.8(10) 5_655 6 ? A2M A2 O5 138.8(10) . 5_655 ? A2 A2 O5 138.8(10) 5_655 5_655 ? O5 A2 O5 82(2) 6 5_655 ? A2M A2 O7 79.1(15) . 5_655 ? A2 A2 O7 79.1(15) 5_655 5_655 ? O5 A2 O7 138(2) 6 5_655 ? O5 A2 O7 62.6(5) 5_655 5_655 ? A2M A2 O7 79.1(15) . . ? A2 A2 O7 79.1(15) 5_655 . ? O5 A2 O7 62.6(5) 6 . ? O5 A2 O7 138(2) 5_655 . ? O7 A2 O7 158(3) 5_655 . ? A2M A2 O6 127.0(11) . 6_554 ? A2 A2 O6 127.0(11) 5_655 6_554 ? O5 A2 O6 57.8(10) 6 6_554 ? O5 A2 O6 68.1(13) 5_655 6_554 ? O7 A2 O6 87.0(6) 5_655 6_554 ? O7 A2 O6 106.3(8) . 6_554 ? A2M A2 O6 127.0(11) . 5_656 ? A2 A2 O6 127.0(11) 5_655 5_656 ? O5 A2 O6 68.1(13) 6 5_656 ? O5 A2 O6 57.8(10) 5_655 5_656 ? O7 A2 O6 106.3(8) 5_655 5_656 ? O7 A2 O6 87.0(6) . 5_656 ? O6 A2 O6 106(2) 6_554 5_656 ? A2M A2 Si1 109.3(12) . 6 ? A2 A2 Si1 109.3(12) 5_655 6 ? O5 A2 Si1 31.6(2) 6 6 ? O5 A2 Si1 111(2) 5_655 6 ? O7 A2 Si1 169(2) 5_655 6 ? O7 A2 Si1 31.0(3) . 6 ? O6 A2 Si1 82.7(10) 6_554 6 ? O6 A2 Si1 74.3(9) 5_656 6 ? A2M A2 Si1 109.3(12) . 5_655 ? A2 A2 Si1 109.3(12) 5_655 5_655 ? O5 A2 Si1 111(2) 6 5_655 ? O5 A2 Si1 31.6(2) 5_655 5_655 ? O7 A2 Si1 31.0(3) 5_655 5_655 ? O7 A2 Si1 169(2) . 5_655 ? O6 A2 Si1 74.3(9) 6_554 5_655 ? O6 A2 Si1 82.7(10) 5_656 5_655 ? Si1 A2 Si1 141(2) 6 5_655 ? A2M A2 Si2 142.3(7) . 6_554 ? A2 A2 Si2 142.3(7) 5_655 6_554 ? O5 A2 Si2 28.5(6) 6 6_554 ? O5 A2 Si2 71.8(15) 5_655 6_554 ? O7 A2 Si2 113.1(13) 5_655 6_554 ? O7 A2 Si2 84.7(9) . 6_554 ? O6 A2 Si2 29.4(5) 6_554 6_554 ? O6 A2 Si2 85.4(16) 5_656 6_554 ? Si1 A2 Si2 56.3(7) 6 6_554 ? Si1 A2 Si2 91.8(14) 5_655 6_554 ? A2M A2 Si2 142.3(7) . 5_656 ? A2 A2 Si2 142.3(7) 5_655 5_656 ? O5 A2 Si2 71.8(15) 6 5_656 ? O5 A2 Si2 28.5(6) 5_655 5_656 ? O7 A2 Si2 84.7(9) 5_655 5_656 ? O7 A2 Si2 113.1(13) . 5_656 ? O6 A2 Si2 85.4(16) 6_554 5_656 ? O6 A2 Si2 29.4(5) 5_656 5_656 ? Si1 A2 Si2 91.8(14) 6 5_656 ? Si1 A2 Si2 56.3(7) 5_655 5_656 ? Si2 A2 Si2 75.4(14) 6_554 5_656 ? Cl3 AM MgM1 120.7(7) . . ? Cl3 AM MgM1 120.7(7) . 5_556 ? MgM1 AM MgM1 102.4(9) . 5_556 ? Cl3 AM MgM3 114.6(11) . 1_556 ? MgM1 AM MgM3 96.8(6) . 1_556 ? MgM1 AM MgM3 96.8(6) 5_556 1_556 ? Cl3 AM FeM1 118.3(6) . 5_556 ? MgM1 AM FeM1 105.6(8) . 5_556 ? MgM1 AM FeM1 3.2(2) 5_556 5_556 ? MgM3 AM FeM1 96.3(6) 1_556 5_556 ? Cl3 AM FeM1 118.3(6) . . ? MgM1 AM FeM1 3.2(2) . . ? MgM1 AM FeM1 105.6(8) 5_556 . ? MgM3 AM FeM1 96.3(6) 1_556 . ? FeM1 AM FeM1 108.7(7) 5_556 . ? Cl3 AM AM 144.5(14) . 5_556 ? MgM1 AM AM 51.2(4) . 5_556 ? MgM1 AM AM 51.2(4) 5_556 5_556 ? MgM3 AM AM 100.8(11) 1_556 5_556 ? FeM1 AM AM 54.4(4) 5_556 5_556 ? FeM1 AM AM 54.4(4) . 5_556 ? Cl3 AM O1 134.1(6) . 5_556 ? MgM1 AM O1 104.9(8) . 5_556 ? MgM1 AM O1 47.3(3) 5_556 5_556 ? MgM3 AM O1 49.4(3) 1_556 5_556 ? FeM1 AM O1 46.9(3) 5_556 5_556 ? FeM1 AM O1 106.9(8) . 5_556 ? AM AM O1 70.3(7) 5_556 5_556 ? Cl3 AM O1 134.1(6) . 2_556 ? MgM1 AM O1 47.3(3) . 2_556 ? MgM1 AM O1 104.9(8) 5_556 2_556 ? MgM3 AM O1 49.4(3) 1_556 2_556 ? FeM1 AM O1 106.9(8) 5_556 2_556 ? FeM1 AM O1 46.9(3) . 2_556 ? AM AM O1 70.3(7) 5_556 2_556 ? O1 AM O1 73.7(5) 5_556 2_556 ? Cl3 AM O3 150.0(13) . 5_556 ? MgM1 AM O3 51.4(4) . 5_556 ? MgM1 AM O3 51.4(4) 5_556 5_556 ? MgM3 AM O3 95.4(10) 1_556 5_556 ? FeM1 AM O3 54.5(4) 5_556 5_556 ? FeM1 AM O3 54.5(4) . 5_556 ? AM AM O3 5.4(6) 5_556 5_556 ? O1 AM O3 66.2(7) 5_556 5_556 ? O1 AM O3 66.2(7) 2_556 5_556 ? Cl3 AM Si1 64.1(8) . . ? MgM1 AM Si1 65.6(3) . . ? MgM1 AM Si1 107.2(4) 5_556 . ? MgM3 AM Si1 152.54(11) 1_556 . ? FeM1 AM Si1 108.4(3) 5_556 . ? FeM1 AM Si1 64.9(2) . . ? AM AM Si1 84.6(4) 5_556 . ? O1 AM Si1 152.2(5) 5_556 . ? O1 AM Si1 109.80(15) 2_556 . ? O3 AM Si1 89.4(5) 5_556 . ? Cl3 AM Si1 64.1(8) . 6 ? MgM1 AM Si1 107.2(4) . 6 ? MgM1 AM Si1 65.6(3) 5_556 6 ? MgM3 AM Si1 152.54(11) 1_556 6 ? FeM1 AM Si1 64.9(2) 5_556 6 ? FeM1 AM Si1 108.4(3) . 6 ? AM AM Si1 84.6(4) 5_556 6 ? O1 AM Si1 109.80(15) 5_556 6 ? O1 AM Si1 152.2(5) 2_556 6 ? O3 AM Si1 89.4(5) 5_556 6 ? Si1 AM Si1 54.2(2) . 6 ? _refine_diff_density_max 0.475 _refine_diff_density_min -0.279 _refine_diff_density_rms 0.070 _shelx_res_file ; TITL NYSM2352_A_1_0m_a.res in C2/m NYSM2352_A_1_0m_a.res created by SHELXL-2018/3 at 16:00:53 on 17-Mar-2020 REM Old TITL NYSM2352_A_1_0m in C2/m REM SHELXT solution in C2/m REM R1 0.087, Rweak 0.003, Alpha 0.025, Orientation as input REM Formula found by SHELXT: Ca4 Cl2 Fe3 Na O22 Si8 CELL 0.71073 9.9493 18.3552 5.3838 90.000 104.691 90.000 ZERR 2.000 0.0004 0.0007 0.0002 0.000 0.001 0.000 LATT 7 SYMM -X, Y, -Z SFAC O H NA MG SI CA FE CL AL K UNIT 45.3585 1.36 0.59456 3.0632 15.4043 3.94692 6.9368 2.64152 0 1.56682 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 293 SIZE 0.126 0.276 0.349 OMIT 4 0 0 OMIT 0 0 2 OMIT 1 3 2 OMIT -2 6 1 OMIT 5 1 0 OMIT 2 0 1 OMIT -2 4 2 EADP MGM1 FEM1 HTAB EXYZ MGM2 FEM2 EADP MGM2 FEM2 EADP MGM3 FEM3 REM EXYZ SI1 AL1 REM EADP SI1 AL1 REM EXYZ SI2 AL2 REM EADP SI2 AL2 DFIX 0.9 0.03 O3 H3 CONN FEM1 8 CONN MGM1 8 CONN FEM2 6 CONN MGM2 6 CONN MGM3 8 CONN FEM3 8 CONN SI1 4 CONN SI2 4 CONN M4 8 L.S. 12 BOND FMAP 2 PLAN 20 HTAB EADP O3 CL3 ACTA WGHT 0.009600 1.469600 EXTI 0.000531 FVAR 0.26195 0.14465 0.57703 0.08824 0.98673 0.95794 0.96760 FVAR 0.33961 0.78341 0.07041 0.07824 MOLE 1 REM MGM1 4 0.000000 0.087317 0.500000 20.50000 0.00780 0.00802 = 0.00584 0.00000 0.00260 0.00000 FEM1 7 0.000000 0.097911 0.500000 -20.50000 0.00780 0.00802 = 0.00584 0.00000 0.00260 0.00000 MGM2 4 0.000000 0.179356 0.000000 30.50000 0.00558 0.00522 = 0.00570 0.00000 0.00193 0.00000 FEM2 7 0.000000 0.179356 0.000000 -30.50000 0.00558 0.00522 = 0.00570 0.00000 0.00193 0.00000 MGM3 4 0.000000 0.000000 0.000000 40.25000 0.00790 0.00682 = 0.00782 0.00000 0.00164 0.00000 FEM3 7 0.000000 0.000000 0.000000 -40.25000 0.00790 0.00682 = 0.00782 0.00000 0.00164 0.00000 REM REM M4 6 0.000000 0.280669 0.500000 50.50000 0.01257 0.00897 = 0.01351 0.00000 0.00812 0.00000 REM M4' 7 0.000000 0.119009 0.500000 -50.50000 0.00516 REM REM SI1 5 0.277597 0.085729 0.299868 61.00000 0.00644 0.00699 = 0.00651 -0.00019 0.00165 -0.00051 REM AL1 9 0.278349 0.086007 0.301281 -61.00000 0.00506 0.00522 = REM 0.00552 -0.00009 0.00123 -0.00048 SI2 5 0.291268 0.173304 0.809548 71.00000 0.00525 0.00573 = 0.00502 0.00029 0.00184 -0.00023 REM AL2 9 0.291316 0.173588 0.811951 -71.00000 0.00538 0.00574 = REM 0.00539 0.00062 0.00178 -0.00001 REM REM O1 1 0.103257 0.090862 0.215025 11.00000 0.00960 0.01254 = 0.00890 -0.00062 0.00335 -0.00128 O2 1 0.121787 0.178400 0.734022 11.00000 0.00705 0.01135 = 0.00982 0.00032 0.00169 0.00061 REM O3 1 0.154779 0.000000 0.728332 80.50000 0.00775 0.00737 = 0.00652 0.00000 0.00282 0.00000 H3 2 0.068277 0.000000 0.755126 10.17000 0.12511 CL3 8 0.163371 0.000000 0.733101 -80.50000 0.00775 0.00737 = 0.00652 0.00000 0.00282 0.00000 REM O4 1 0.369422 0.249148 0.796282 11.00000 0.01258 0.00983 = 0.01189 -0.00135 0.00517 -0.00287 O5 1 0.346402 0.135136 0.095039 11.00000 0.01066 0.01405 = 0.01001 0.00398 0.00209 0.00028 O6 1 0.342826 0.123945 0.591509 11.00000 0.01032 0.01168 = 0.01242 -0.00310 0.00459 -0.00048 O7 1 0.334486 0.000000 0.305223 10.50000 0.01122 0.01669 = 0.01496 0.00000 0.00356 0.00000 A2M 10 0.500000 0.000000 0.000000 90.25000 0.04139 0.02995 = 0.06381 0.00000 0.04554 0.00000 A2 3 0.500000 -0.027410 0.000000 100.50000 0.07011 AM 3 0.104232 0.000000 0.699069 110.50000 0.00444 REM MOLE 2 HKLF 4 REM NYSM2352_A_1_0m_a.res in C2/m REM wR2 = 0.038485, GooF = S = 1.26095, Restrained GooF = 1.26061 for all data REM R1 = 0.016824 for 1791 Fo > 4sig(Fo) and 0.017443 for all 1828 data REM 121 parameters refined using 1 restraints END WGHT 0.0096 1.4695 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.475, deepest hole -0.279, 1-sigma level 0.070 Q1 1 0.0000 0.1388 0.5000 10.50000 0.05 0.47 Q2 1 0.0761 0.0000 0.0302 10.50000 0.05 0.40 Q3 1 0.3325 0.2086 0.8095 11.00000 0.05 0.36 Q4 1 0.3154 0.0413 0.3095 11.00000 0.05 0.34 Q5 1 0.0000 0.0513 0.5000 10.50000 0.05 0.33 Q6 1 0.1896 0.0823 0.2745 11.00000 0.05 0.33 Q7 1 0.1929 0.1626 0.7848 11.00000 0.05 0.31 Q8 1 0.0770 0.0985 0.5628 11.00000 0.05 0.31 Q9 1 0.5390 -0.0168 0.1541 11.00000 0.05 0.30 Q10 1 -0.0059 0.0000 -0.1429 10.50000 0.05 0.30 Q11 1 0.5357 0.0000 0.1794 10.50000 0.05 0.29 Q12 1 0.3183 0.1475 0.6982 11.00000 0.05 0.29 Q13 1 0.0840 0.1203 0.1170 11.00000 0.05 0.25 Q14 1 0.1828 0.2006 0.7344 11.00000 0.05 0.24 Q15 1 0.1581 0.0493 0.7422 11.00000 0.05 0.23 Q16 1 0.3260 0.0000 0.6092 10.50000 0.05 0.23 Q17 1 0.4140 0.2351 0.6767 11.00000 0.05 0.22 Q18 1 0.3039 0.1094 0.1650 11.00000 0.05 0.22 Q19 1 0.5203 -0.0383 0.0664 11.00000 0.05 0.22 Q20 1 0.3377 0.1091 0.4548 11.00000 0.05 0.22 ; _shelx_res_checksum 99684 _shelx_hkl_file ; 2 0 0 272.17 2.90 2 0 0 276.57 2.90 2 0 0 273.67 3.10 2 0 0 276.87 3.00 4 0 0 716.43 7.20 4 0 0 726.23 7.10 4 0 0 718.93 7.30 4 0 0 699.73 7.60 6 0 0 3682.83 35.30 6 0 0 3642.34 36.10 6 0 0 3586.14 37.30 6 0 0 3687.63 35.90 8 0 0 1906.71 18.10 -8 0 0 1838.62 17.90 8 0 0 1872.31 19.00 8 0 0 1871.11 18.40 -8 0 0 1829.62 17.80 -10 0 0 1099.79 12.10 -10 0 0 1074.19 11.90 10 0 0 1054.69 12.40 12 0 0 194.38 4.60 -12 0 0 190.88 4.20 -12 0 0 185.08 4.80 -14 0 0 805.52 12.00 1 -1 0 860.11 8.80 1 -1 0 860.41 8.20 1 -1 0 848.62 8.70 1 -1 0 854.11 8.50 1 1 0 840.02 8.90 1 1 0 866.51 10.50 1 1 0 859.11 8.80 3 -1 0 2089.99 21.10 3 -1 0 2100.69 21.70 3 -1 0 2113.99 21.00 3 -1 0 2118.79 20.90 3 1 0 2031.50 21.30 3 1 0 2083.39 21.90 3 1 0 2147.59 20.10 5 -1 0 135.59 2.40 5 -1 0 129.29 2.30 -5 -1 0 135.09 2.30 5 -1 0 133.19 2.60 5 -1 0 129.59 2.40 5 1 0 139.99 2.70 5 1 0 132.39 2.30 5 1 0 128.99 2.50 7 -1 0 1031.40 10.90 7 -1 0 1046.00 10.90 7 -1 0 1022.20 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2782.22 28.90 0 10 0 2797.12 27.90 0 10 0 2793.92 27.00 -2 -10 0 653.63 6.60 2 -10 0 640.64 6.70 -2 -10 0 629.44 7.10 2 -10 0 627.14 7.20 2 10 0 640.94 7.20 2 10 0 629.94 6.90 -2 10 0 636.94 6.10 2 10 0 633.14 6.00 -2 10 0 627.84 7.30 -4 -10 0 1126.29 12.00 4 -10 0 1132.49 11.00 -4 -10 0 1127.59 10.60 4 -10 0 1105.09 11.80 -4 -10 0 1109.79 11.30 4 10 0 1129.99 12.00 -4 10 0 1135.39 12.10 4 10 0 1118.49 11.00 -6 -10 0 498.95 6.50 -6 -10 0 511.45 7.40 6 -10 0 509.85 6.30 6 -10 0 504.95 7.00 6 10 0 505.25 7.10 6 10 0 511.75 6.10 -6 10 0 512.55 5.60 -6 10 0 499.25 7.30 8 -10 0 355.86 6.00 8 -10 0 347.57 5.40 -8 -10 0 345.47 6.40 -8 -10 0 347.47 5.50 8 10 0 350.56 6.10 -8 10 0 349.67 6.20 10 -10 0 331.57 6.30 -10 -10 0 337.27 5.80 -10 -10 0 341.87 6.90 10 10 0 340.67 6.50 -10 10 0 325.17 6.40 -12 -10 0 338.97 8.00 12 -10 0 320.77 6.60 -12 -10 0 325.07 7.30 12 10 0 315.07 6.70 -12 10 0 311.97 6.60 -12 10 0 325.97 6.40 1 -11 0 3060.09 30.60 -1 -11 0 3031.10 30.00 1 -11 0 3050.19 28.90 -1 -11 0 3075.49 27.30 -1 -11 0 3024.50 28.70 1 11 0 2998.30 28.30 1 11 0 2960.90 28.80 -1 11 0 2915.11 30.10 -1 11 0 3089.49 28.20 1 11 0 2969.40 29.80 3 -11 0 915.91 9.10 3 -11 0 901.41 9.90 -3 -11 0 920.51 9.00 -3 -11 0 913.21 9.90 3 11 0 899.61 10.00 -3 11 0 917.21 10.20 3 11 0 889.11 9.30 -5 -11 0 16.00 1.00 -5 -11 0 17.80 0.80 -5 -11 0 19.40 1.30 5 -11 0 15.60 1.10 -5 11 0 16.70 1.20 5 11 0 16.70 0.90 5 11 0 14.00 1.10 -7 -11 0 3257.67 30.10 7 -11 0 3257.67 29.70 -7 -11 0 3228.88 31.50 7 -11 0 3240.68 30.90 7 11 0 3290.97 31.20 7 11 0 3370.86 31.10 -7 11 0 3249.48 31.40 -9 -11 0 44.50 2.40 -9 -11 0 42.10 1.90 9 -11 0 42.40 2.10 9 11 0 45.90 2.30 -9 11 0 44.30 2.30 -11 -11 0 739.43 11.60 -11 -11 0 759.72 10.20 11 -11 0 746.93 10.80 -11 11 0 750.52 11.10 -11 11 0 757.72 10.70 11 11 0 757.62 11.10 13 -11 0 191.98 5.20 -13 -11 0 184.78 5.10 -13 -11 0 198.98 5.80 -13 11 0 192.38 5.00 13 11 0 188.68 5.30 0 -12 0 3820.62 38.30 0 -12 0 3782.82 36.70 0 12 0 3849.61 37.50 0 12 0 3796.52 37.20 -2 -12 0 68.09 1.60 2 -12 0 62.89 1.60 2 -12 0 65.49 1.90 -2 -12 0 64.19 1.80 2 12 0 65.69 1.80 -2 12 0 66.99 1.30 -2 12 0 64.89 2.00 2 12 0 64.79 1.80 2 12 0 65.19 1.30 4 -12 0 380.46 5.60 4 -12 0 378.06 4.90 -4 -12 0 390.86 4.70 -4 -12 0 393.56 5.70 4 12 0 372.06 5.70 -4 12 0 385.56 5.90 4 12 0 374.06 5.00 -6 -12 0 19.30 1.40 6 -12 0 21.00 1.10 6 -12 0 19.20 1.30 -6 -12 0 19.70 1.20 6 12 0 20.50 1.40 6 12 0 19.80 1.10 8 -12 0 161.18 3.90 -8 -12 0 151.78 3.50 -8 -12 0 153.58 4.20 8 12 0 149.39 3.90 -8 12 0 150.38 4.00 -10 -12 0 374.56 6.40 10 -12 0 362.06 6.80 -10 -12 0 379.06 7.60 -10 12 0 365.76 7.10 10 12 0 375.96 7.10 -10 12 0 377.16 6.80 -12 -12 0 30.10 2.40 -12 -12 0 29.10 2.00 12 -12 0 28.10 2.10 -12 12 0 31.80 2.20 12 12 0 31.20 2.30 -12 12 0 29.70 2.10 1 -13 0 26.70 1.10 -1 -13 0 26.50 1.10 -1 -13 0 26.90 1.20 1 -13 0 27.50 1.20 -1 -13 0 27.00 0.80 1 13 0 28.20 1.30 -1 13 0 29.80 1.30 -1 13 0 28.60 1.00 1 13 0 27.60 1.00 1 13 0 27.40 1.20 3 -13 0 89.19 2.00 -3 -13 0 87.89 2.30 3 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1.80 6 14 0 49.99 1.70 -6 14 0 50.29 2.30 6 14 0 54.39 2.20 8 -14 0 19.10 1.60 -8 -14 0 14.60 1.70 -8 -14 0 19.10 1.40 -8 14 0 16.70 1.60 8 14 0 18.90 1.60 -10 -14 0 138.99 3.80 10 -14 0 135.39 4.10 -10 -14 0 132.29 4.50 10 14 0 135.99 4.10 -10 14 0 135.29 4.10 -10 14 0 130.69 4.30 12 -14 0 187.08 5.20 -12 -14 0 188.08 5.00 -12 -14 0 191.68 5.80 12 14 0 180.18 5.20 -12 14 0 182.48 5.30 -12 14 0 187.18 5.10 -1 -15 0 129.19 2.80 -1 -15 0 133.89 2.30 1 -15 0 129.59 2.70 -1 -15 0 128.49 2.70 1 -15 0 128.19 2.90 1 15 0 127.59 2.40 -1 15 0 131.79 2.40 -1 15 0 127.19 2.80 1 15 0 130.59 2.80 -1 15 0 127.09 3.00 1 15 0 132.29 2.90 -3 -15 0 117.99 2.30 -3 -15 0 114.69 2.50 3 -15 0 117.39 2.50 3 -15 0 116.29 2.90 -3 -15 0 117.99 2.90 -3 15 0 115.99 3.10 3 15 0 115.99 2.70 3 15 0 119.09 2.90 5 -15 0 59.89 2.30 -5 -15 0 65.29 2.10 5 -15 0 63.09 1.90 -5 -15 0 65.99 2.40 5 15 0 65.29 2.00 5 15 0 61.49 2.30 -5 15 0 64.89 2.50 -7 -15 0 347.77 6.60 7 -15 0 351.86 6.40 -7 15 0 351.96 6.70 7 15 0 355.06 6.40 9 -15 0 2.90 0.90 -9 -15 0 3.40 1.00 -9 -15 0 0.80 0.70 9 15 0 3.30 0.90 -9 15 0 1.80 0.80 -9 15 0 2.70 0.90 -11 -15 0 38.80 2.30 -11 -15 0 36.90 2.20 11 -15 0 38.80 2.50 -11 -15 0 37.40 2.70 -11 15 0 38.70 2.40 11 15 0 40.30 2.50 -11 15 0 39.50 2.50 0 -16 0 51.49 1.80 0 -16 0 54.09 1.80 0 16 0 52.29 1.70 0 16 0 53.29 1.70 0 16 0 53.59 1.90 -2 -16 0 27.60 1.40 2 -16 0 28.40 1.30 -2 -16 0 32.00 1.40 2 -16 0 28.30 1.50 -2 -16 0 28.70 1.10 2 16 0 28.20 1.40 2 16 0 30.10 1.50 -2 16 0 27.80 1.50 -4 -16 0 455.35 6.90 4 -16 0 462.55 6.00 4 -16 0 451.85 6.90 -4 -16 0 462.75 6.00 -4 16 0 451.65 7.10 4 16 0 449.46 6.20 4 16 0 456.35 6.90 -6 -16 0 190.68 4.50 6 -16 0 183.98 4.40 -6 -16 0 185.28 3.90 6 16 0 188.28 4.40 -6 16 0 191.38 4.70 -8 -16 0 11.90 1.40 8 -16 0 10.20 1.40 -8 16 0 14.50 1.60 -8 16 0 14.00 1.70 8 16 0 11.90 1.50 -10 -16 0 151.18 4.90 10 -16 0 158.18 4.60 -10 -16 0 151.28 4.30 10 16 0 156.38 4.60 -10 16 0 149.88 4.70 -10 16 0 156.48 4.60 -12 16 0 1.30 0.90 -1 -17 0 39.60 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1.10 -9 19 0 2.00 0.90 -9 19 0 1.30 0.90 9 19 0 1.00 0.80 0 -20 0 28.70 1.60 0 -20 0 29.50 1.60 2 -20 0 159.48 3.40 2 -20 0 157.18 3.90 -2 -20 0 158.78 3.70 -2 20 0 161.38 3.80 -2 20 0 158.78 4.00 2 20 0 159.48 3.80 4 -20 0 36.40 2.10 -4 -20 0 35.20 2.00 -4 20 0 35.50 2.10 4 20 0 36.60 1.80 -4 20 0 37.30 2.10 4 20 0 35.60 2.00 -6 -20 0 31.20 2.10 6 -20 0 31.90 2.10 -6 20 0 32.60 2.20 -6 20 0 35.60 2.20 6 20 0 35.20 2.10 -8 -20 0 21.90 2.00 8 -20 0 21.30 1.90 -8 -20 0 20.30 1.70 8 20 0 19.30 1.80 -8 20 0 22.50 2.20 -8 20 0 21.40 2.10 -10 -20 0 22.10 1.90 -10 20 0 19.50 3.40 10 20 0 22.30 3.30 1 -21 0 459.75 7.30 -1 -21 0 455.85 7.00 -1 -21 0 458.55 7.10 1 -21 0 456.35 6.70 -1 21 0 459.25 6.80 -1 21 0 463.55 7.50 1 21 0 462.65 7.30 -3 -21 0 65.59 2.50 3 -21 0 66.39 2.70 -3 21 0 64.79 2.60 -3 21 0 62.99 2.70 3 21 0 74.29 2.60 -5 -21 0 297.37 6.10 5 -21 0 298.07 6.20 -5 21 0 277.57 6.20 5 21 0 292.07 5.90 -5 21 0 289.67 6.20 7 -21 0 158.98 4.70 -7 -21 0 157.08 4.70 7 21 0 159.28 4.50 -7 21 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4.80 2 -24 0 209.58 5.10 2 24 0 218.48 5.00 -2 24 0 206.68 5.20 4 -24 0 3.30 1.00 -4 -24 0 2.10 0.90 -4 24 0 2.70 0.90 -4 24 0 2.30 1.00 -6 -24 0 4.90 1.20 6 -24 0 6.50 1.30 -6 24 0 4.70 1.30 -6 24 0 7.00 1.40 1 -25 0 11.20 1.50 -1 25 0 14.80 1.70 1 25 0 12.60 1.50 -3 -25 0 13.40 1.60 3 -25 0 16.90 1.90 -3 25 0 16.20 1.90 5 -25 0 1.60 0.90 -5 -25 0 0.70 0.80 -5 25 0 1.40 0.90 -5 25 0 1.40 0.90 0 26 0 196.28 5.10 2 -26 0 2.50 1.00 2 26 0 4.00 1.10 -2 26 0 4.50 1.20 4 -26 0 19.70 2.10 -4 -26 0 21.50 2.00 -4 26 0 17.90 2.50 -4 26 0 19.20 2.20 -1 27 0 0.30 0.80 1 27 0 0.70 0.80 3 -27 0 112.29 4.10 0 28 0 197.98 6.40 -14 0 1 117.39 3.70 -14 0 1 120.79 4.30 12 0 -1 11.20 1.50 12 0 -1 12.40 1.40 -12 0 1 11.80 1.30 -12 0 1 11.20 1.30 -10 0 1 2.10 0.60 10 0 -1 3.90 0.90 10 0 -1 4.60 0.80 -10 0 1 2.60 0.60 -8 0 1 138.19 3.00 8 0 -1 133.79 3.30 8 0 -1 133.69 2.50 8 0 -1 135.49 2.90 -8 0 1 137.19 2.60 6 0 -1 18.90 0.90 6 0 -1 18.80 1.10 -6 0 1 17.60 0.80 6 0 -1 17.90 0.80 -6 0 1 18.50 1.00 4 0 -1 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2.80 9 3 4 59.49 2.90 -14 -4 4 57.29 2.90 -14 -4 4 61.79 3.00 14 -4 -4 53.99 3.20 -14 4 4 61.29 3.10 14 4 -4 57.59 3.30 -14 4 4 57.59 2.90 -12 -4 4 35.50 2.10 -12 -4 4 39.70 2.30 12 -4 -4 40.70 2.50 -12 4 4 35.40 2.30 12 4 -4 38.70 2.40 12 4 -4 35.90 2.10 -12 4 4 37.00 2.00 -10 -4 4 -0.70 0.40 -10 -4 4 0.60 0.60 10 -4 -4 0.90 0.60 10 4 -4 0.40 0.50 -10 4 4 0.50 0.50 10 4 -4 2.60 0.80 -10 4 4 0.90 0.70 -8 -4 4 63.79 2.30 8 -4 -4 58.79 2.40 -8 -4 4 59.49 2.40 -8 4 4 63.29 2.50 8 4 -4 61.69 2.20 8 4 -4 60.69 2.50 -8 4 4 60.69 2.20 -6 -4 4 825.02 10.20 6 -4 -4 824.02 8.60 -6 -4 4 830.72 9.60 6 -4 -4 846.22 10.10 -6 4 4 837.42 9.10 6 4 -4 827.62 10.10 6 4 -4 834.42 9.60 -6 4 4 824.22 10.30 -6 4 4 810.02 9.80 4 -4 -4 176.68 2.90 -4 -4 4 173.48 2.70 -4 -4 4 181.58 3.20 -4 -4 4 179.18 3.60 4 -4 -4 178.98 3.50 4 4 -4 180.38 3.40 -4 4 4 179.28 3.30 -4 4 4 173.88 3.50 4 4 -4 180.58 3.30 2 -4 -4 22.20 1.00 2 -4 -4 22.70 1.10 -2 -4 4 24.10 1.20 -2 -4 4 22.20 1.10 -2 -4 4 23.90 0.90 2 4 -4 22.50 1.20 -2 4 4 22.40 1.20 2 4 -4 23.00 1.00 -2 4 4 21.70 1.10 0 -4 -4 155.58 2.90 0 -4 -4 154.08 2.90 0 -4 4 148.49 3.30 0 -4 4 151.28 3.00 0 -4 -4 156.08 2.90 0 4 4 156.18 2.60 0 4 4 151.68 3.40 0 4 -4 154.68 3.20 -2 -4 -4 34.60 1.40 -2 -4 -4 36.60 1.50 2 -4 4 33.90 1.70 2 -4 4 35.80 1.40 -2 -4 -4 33.80 1.50 2 4 4 42.90 1.90 -2 4 -4 33.40 1.50 -4 -4 -4 1.20 0.40 4 -4 4 0.50 0.50 4 -4 4 1.10 0.40 -4 -4 -4 0.70 0.40 -4 -4 -4 0.80 0.40 -4 4 -4 0.90 0.40 4 4 4 1.20 0.60 -4 4 -4 1.30 0.50 6 -4 4 12.10 1.50 -6 -4 -4 12.70 1.40 -6 -4 -4 14.00 1.20 6 4 4 15.70 1.70 -6 4 -4 14.80 1.30 -6 4 -4 13.80 1.00 8 -4 4 44.70 2.60 -8 -4 -4 46.90 2.50 -8 -4 -4 43.40 2.20 -8 4 -4 43.00 2.30 8 4 4 42.80 2.50 -10 -4 -4 112.49 3.70 10 -4 4 111.59 4.20 -10 -4 -4 111.79 4.20 -10 4 -4 109.39 3.90 10 4 4 113.49 4.10 -13 -5 4 16.70 1.80 13 -5 -4 18.20 2.10 -13 -5 4 19.70 2.00 13 5 -4 19.90 1.70 -13 5 4 15.70 1.70 -13 5 4 13.30 1.80 11 -5 -4 6.60 1.20 -11 -5 4 6.00 1.10 -11 -5 4 6.60 1.10 -11 5 4 7.00 1.30 -11 5 4 8.50 1.20 11 5 -4 7.30 1.30 11 5 -4 7.40 1.10 -9 -5 4 236.68 4.80 9 -5 -4 238.98 5.20 -9 -5 4 243.28 5.10 -9 5 4 238.28 5.20 9 5 -4 235.18 5.20 -9 5 4 250.97 4.90 9 5 -4 245.78 4.80 -7 -5 4 44.90 1.90 7 -5 -4 43.70 1.90 -7 -5 4 46.70 2.10 -7 5 4 46.00 1.90 -7 5 4 46.50 2.10 7 5 -4 49.99 2.10 7 5 -4 49.70 1.90 5 -5 -4 24.50 1.00 -5 -5 4 25.60 1.50 -5 -5 4 26.40 1.30 5 -5 -4 24.30 1.40 -5 5 4 26.70 1.50 5 5 -4 24.80 1.30 -5 5 4 27.10 1.30 5 5 -4 26.50 1.30 -5 5 4 24.80 1.40 -3 -5 4 64.19 1.70 -3 -5 4 64.39 2.10 3 -5 -4 62.99 1.60 3 -5 -4 65.29 2.00 -3 -5 4 63.99 1.70 3 5 -4 61.19 1.90 3 5 -4 62.59 1.70 -3 5 4 67.59 2.00 -3 5 4 65.79 1.90 -1 -5 4 139.89 3.00 -1 -5 4 141.79 3.00 -1 -5 4 139.59 2.20 1 -5 -4 144.99 2.70 1 -5 -4 143.19 2.90 -1 5 4 140.59 3.20 -1 5 4 145.19 2.60 1 5 -4 142.09 3.00 -1 -5 -4 0.50 0.40 -1 -5 -4 1.10 0.40 1 -5 4 1.40 0.50 1 -5 4 1.10 0.40 -1 -5 -4 1.30 0.40 1 5 4 2.50 0.60 -1 5 -4 1.70 0.50 3 -5 4 168.48 3.30 -3 -5 -4 169.98 3.30 3 -5 4 167.08 4.10 -3 -5 -4 174.38 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7.40 8 8 -4 462.95 7.20 -8 8 4 459.55 7.70 -8 8 4 464.45 7.40 8 8 -4 476.55 7.50 -6 -8 4 517.35 7.10 6 -8 -4 516.05 7.50 -6 -8 4 517.25 7.50 -6 8 4 505.85 7.00 6 8 -4 508.35 7.30 6 8 -4 526.95 7.40 -6 8 4 511.45 7.40 -6 8 4 505.55 7.60 4 -8 -4 5.00 0.80 -4 -8 4 3.90 0.60 -4 -8 4 3.30 0.70 4 8 -4 4.40 0.80 4 8 -4 3.60 0.60 -4 8 4 4.10 0.70 -4 8 4 4.60 0.80 -4 8 4 4.70 0.80 -2 -8 4 7.50 0.80 2 -8 -4 7.20 0.60 -2 -8 4 7.50 0.90 -2 -8 4 6.50 0.60 2 -8 -4 7.30 0.90 2 8 -4 7.00 0.90 -2 8 4 7.80 1.00 -2 8 4 8.40 0.80 0 -8 -4 13.20 0.90 0 -8 4 11.40 1.00 0 -8 -4 10.60 1.00 0 -8 -4 12.60 0.90 0 -8 4 12.20 1.00 0 8 -4 11.40 1.00 0 8 4 12.30 1.10 -2 -8 -4 53.49 1.90 -2 -8 -4 54.19 1.90 2 -8 4 55.69 2.30 -2 -8 -4 54.79 2.00 2 -8 4 57.99 2.00 2 8 4 55.69 2.30 -2 8 -4 55.39 2.00 4 -8 4 21.60 1.60 -4 -8 -4 22.30 1.40 -4 -8 -4 23.60 1.50 4 -8 4 24.00 1.40 -4 -8 -4 22.50 1.40 4 8 4 22.20 1.60 -4 8 -4 23.10 1.50 6 -8 4 120.29 4.00 6 -8 4 119.99 3.20 -6 -8 -4 118.99 3.70 -6 -8 -4 123.19 3.40 -6 -8 -4 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48.50 1.50 -1 -9 4 49.20 1.80 1 -9 -4 50.39 1.90 -1 9 4 45.80 1.60 1 9 -4 50.39 1.90 -1 9 4 47.30 2.00 1 -9 4 73.19 2.30 -1 -9 -4 69.49 2.30 -1 -9 -4 74.59 2.10 -1 -9 -4 73.29 2.10 1 -9 4 69.79 2.40 -1 9 -4 74.39 2.30 1 9 4 74.89 2.60 -3 -9 -4 163.78 3.60 3 -9 4 158.28 3.50 3 -9 4 159.38 4.10 -3 -9 -4 163.58 3.50 -3 -9 -4 163.68 3.70 3 9 4 162.48 4.10 -3 9 -4 162.28 3.70 5 -9 4 44.20 2.40 -5 -9 -4 43.20 2.00 -5 -9 -4 42.40 2.00 5 -9 4 44.90 1.90 -5 -9 -4 45.00 2.20 5 9 4 44.50 2.30 -5 9 -4 45.00 2.00 7 -9 4 11.50 1.60 -7 -9 -4 11.20 1.50 -7 -9 -4 12.10 1.60 -7 -9 -4 13.50 1.50 -7 9 -4 12.90 1.50 7 9 4 11.80 1.60 9 -9 4 116.09 4.30 -9 -9 -4 117.19 3.90 -9 -9 -4 115.99 4.30 -9 9 -4 115.19 3.80 9 9 4 114.99 4.20 -12 -10 4 359.66 7.70 -12 -10 4 350.16 7.10 -12 -10 4 361.66 7.10 12 -10 -4 351.76 7.50 -12 10 4 371.16 7.20 12 10 -4 355.06 7.20 -12 10 4 354.96 7.50 10 -10 -4 215.58 5.30 -10 -10 4 217.08 5.40 -10 -10 4 212.38 5.00 -10 -10 4 220.48 5.10 -10 10 4 219.58 5.20 10 10 -4 215.28 5.20 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1105.09 12.90 -3 -11 4 13.90 1.20 3 -11 -4 14.90 1.20 -3 -11 4 14.60 1.00 -3 11 4 15.40 1.20 3 11 -4 14.30 1.20 -3 11 4 15.50 1.30 -3 11 4 15.10 1.10 -1 -11 4 1875.01 18.50 -1 -11 4 1849.81 19.00 1 -11 -4 1848.92 19.00 -1 11 4 1861.11 19.40 1 11 -4 1881.01 18.90 -1 -11 -4 328.57 5.00 -1 -11 -4 333.17 5.70 -1 -11 -4 334.67 5.10 1 -11 4 330.47 5.70 1 -11 4 332.57 5.60 1 11 4 325.97 5.90 -1 11 -4 332.67 5.50 -3 -11 -4 1708.23 18.20 -3 -11 -4 1697.93 17.50 -3 -11 -4 1709.83 17.70 3 -11 4 1719.53 18.00 3 -11 4 1696.33 18.90 3 11 4 1698.73 18.80 -3 11 -4 1715.63 18.00 -5 -11 -4 8.20 1.20 5 -11 4 7.40 1.30 5 -11 4 9.80 1.20 -5 -11 -4 15.10 1.60 -5 -11 -4 6.10 1.00 5 11 4 10.10 1.40 -5 11 -4 8.50 1.10 -7 -11 -4 444.76 7.60 7 -11 4 433.96 8.50 -7 -11 -4 443.16 7.90 7 -11 4 427.36 7.20 -7 -11 -4 433.86 8.00 7 11 4 440.76 8.10 -7 11 -4 437.46 7.40 -9 -11 -4 441.26 12.20 -9 -11 -4 442.76 8.40 -9 -11 -4 437.46 8.70 9 -11 4 425.26 9.00 9 11 4 439.26 8.50 -9 11 -4 433.96 7.80 12 -12 -4 119.39 4.30 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281.47 5.20 -2 -12 -4 276.97 4.80 2 -12 4 279.87 5.50 -2 12 -4 273.97 5.10 2 12 4 282.67 5.60 4 -12 4 110.49 3.20 -4 -12 -4 112.39 3.40 -4 -12 -4 113.99 3.30 -4 -12 -4 112.79 3.10 4 -12 4 111.19 3.70 4 12 4 111.99 3.60 -4 12 -4 114.49 3.20 -6 -12 -4 479.85 8.20 -6 -12 -4 480.45 7.80 6 -12 4 489.65 8.90 -6 -12 -4 480.05 8.20 6 -12 4 492.05 7.80 -6 12 -4 487.65 7.70 6 12 4 489.85 8.50 -8 -12 -4 24.30 2.00 8 -12 4 24.20 2.20 -8 -12 -4 23.80 2.00 -8 -12 -4 24.80 2.10 8 12 4 28.70 2.20 -8 12 -4 26.70 1.90 -11 -13 4 5.90 1.20 -11 -13 4 5.60 1.30 11 -13 -4 5.60 1.30 -11 -13 4 4.70 1.10 -11 13 4 5.20 1.30 -11 13 4 4.90 1.20 11 13 -4 4.10 1.10 -9 -13 4 93.59 3.20 9 -13 -4 96.59 3.40 -9 -13 4 98.69 3.40 -9 -13 4 99.59 3.40 9 13 -4 99.19 3.50 -9 13 4 97.89 3.50 -9 13 4 96.39 3.60 -7 -13 4 37.00 1.90 7 -13 -4 32.80 1.90 -7 -13 4 33.90 1.90 -7 -13 4 35.70 2.00 -7 13 4 36.40 2.00 7 13 -4 35.00 2.00 -7 13 4 39.70 2.10 -7 13 4 36.40 2.10 -5 -13 4 0.60 0.60 -5 -13 4 0.50 0.50 5 -13 -4 0.80 0.60 5 13 -4 1.30 0.60 -5 13 4 0.80 0.60 -5 13 4 0.60 0.50 -5 13 4 0.30 0.50 -3 -13 4 192.18 4.30 3 -13 -4 198.78 4.40 -3 13 4 200.58 4.50 -3 13 4 200.58 4.20 3 13 -4 201.28 4.30 -3 13 4 197.68 4.00 1 -13 -4 0.70 0.60 -1 -13 4 0.80 0.50 1 13 -4 0.90 0.40 -1 13 4 0.90 0.60 1 13 -4 0.60 0.50 -1 -13 -4 70.29 2.20 1 -13 4 66.09 2.50 -1 -13 -4 68.19 2.50 -1 13 -4 67.49 2.40 1 13 4 71.89 2.70 3 -13 4 8.70 1.30 -3 -13 -4 7.00 1.00 -3 -13 -4 5.90 1.00 -3 -13 -4 8.10 1.00 3 -13 4 7.50 1.10 3 13 4 6.00 1.10 -3 13 -4 7.60 1.00 5 -13 4 85.79 3.40 -5 -13 -4 80.89 2.80 -5 -13 -4 79.29 2.90 -5 -13 -4 79.49 3.10 5 -13 4 81.69 2.90 5 13 4 87.99 3.30 -5 13 -4 82.79 2.90 -7 -13 -4 3.60 1.00 -7 -13 -4 7.10 1.30 -7 -13 -4 5.40 1.10 7 -13 4 3.20 0.90 7 -13 4 5.30 1.30 7 13 4 5.50 1.30 -7 13 -4 3.30 0.90 -9 -13 -4 27.20 2.30 9 13 4 24.00 2.20 12 -14 -4 67.99 3.40 -12 -14 4 64.89 3.30 -12 14 4 65.59 3.50 -10 -14 4 38.30 2.30 -10 -14 4 35.50 2.20 -10 -14 4 31.70 2.20 10 -14 -4 32.10 2.20 -10 14 4 35.10 2.40 -10 14 4 31.60 2.30 10 14 -4 38.10 2.40 -8 -14 4 163.18 4.30 -8 -14 4 162.68 4.20 -8 -14 4 167.58 4.20 8 -14 -4 160.58 4.40 -8 14 4 161.58 4.50 8 14 -4 164.98 4.40 -8 14 4 165.48 4.70 -8 14 4 161.68 4.30 6 -14 -4 41.30 2.10 -6 -14 4 45.50 2.00 -6 -14 4 44.60 2.20 6 14 -4 43.90 2.20 -6 14 4 42.70 2.20 -6 14 4 44.30 2.20 -6 14 4 44.70 2.20 -4 -14 4 1.50 0.60 4 -14 -4 1.70 0.60 4 14 -4 1.70 0.70 -4 14 4 1.30 0.70 -4 14 4 3.70 0.80 -4 14 4 2.20 0.70 -2 -14 4 3.00 0.80 2 -14 -4 2.20 0.70 2 14 -4 2.90 0.70 -2 14 4 1.30 0.70 -2 14 4 2.60 0.70 0 -14 -4 5.80 1.00 0 -14 -4 7.30 0.90 0 -14 4 6.20 1.00 0 14 4 6.70 1.10 0 14 -4 5.80 0.90 0 14 -4 7.30 1.00 -2 -14 -4 39.30 2.10 -2 -14 -4 39.50 1.70 2 -14 4 38.30 2.00 -2 14 -4 43.20 2.20 2 14 4 41.20 2.20 -2 14 -4 42.40 2.00 -4 -14 -4 16.00 1.50 4 -14 4 15.10 1.40 -4 -14 -4 16.80 1.40 -4 -14 -4 15.40 1.30 4 14 4 14.10 1.70 -4 14 -4 16.40 1.40 -6 -14 -4 4.60 1.00 6 -14 4 3.40 0.90 -6 -14 -4 4.10 1.10 -6 -14 -4 4.40 1.00 6 14 4 3.60 1.00 -6 14 -4 2.10 0.80 -8 -14 -4 1.00 0.80 8 -14 4 0.60 0.70 -8 -14 -4 3.00 1.10 -8 -14 -4 1.10 0.80 8 14 4 1.60 0.90 -8 14 -4 0.60 0.80 -11 -15 4 155.08 4.80 11 -15 -4 148.69 4.70 -11 -15 4 152.38 4.60 -11 15 4 149.99 4.90 11 15 -4 156.18 4.80 -11 15 4 149.09 4.80 -9 -15 4 34.20 2.20 -9 -15 4 33.20 2.20 -9 -15 4 33.00 2.10 9 -15 -4 34.80 2.20 -9 15 4 40.10 3.10 -9 15 4 34.90 2.30 9 15 -4 34.00 2.20 -9 15 4 33.60 2.30 7 -15 -4 10.80 1.40 -7 -15 4 13.50 1.50 -7 -15 4 11.60 1.40 -7 15 4 9.70 1.40 -7 15 4 10.30 1.40 -7 15 4 9.80 1.40 7 15 -4 9.30 1.30 -5 -15 4 56.49 2.40 -5 -15 4 60.09 2.30 5 -15 -4 56.49 2.50 -5 15 4 56.99 2.40 -5 15 4 54.39 2.40 5 15 -4 56.99 2.40 -5 15 4 60.29 2.60 -3 -15 4 9.90 1.30 3 -15 -4 10.70 1.30 -3 15 4 11.40 1.40 3 15 -4 13.10 1.40 -3 15 4 10.50 1.20 1 -15 -4 89.39 3.00 -1 -15 4 89.79 2.90 1 15 -4 90.29 2.80 1 15 -4 89.19 2.60 -1 15 4 86.69 3.00 -1 15 4 87.99 2.60 -1 -15 -4 8.10 1.10 -1 -15 -4 10.70 1.10 1 -15 4 10.50 1.30 -1 15 -4 8.80 1.10 -1 15 -4 9.30 1.20 1 15 4 12.50 1.40 -3 -15 -4 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0 4 5 50.19 2.20 -2 -4 -5 83.09 2.60 2 -4 5 82.39 2.30 -2 -4 -5 81.29 2.40 -2 -4 -5 80.29 2.30 2 -4 5 80.09 2.90 -2 4 -5 81.79 2.70 2 4 5 86.29 3.00 -4 -4 -5 50.09 2.10 -4 -4 -5 49.20 2.20 4 -4 5 48.30 2.50 -4 4 -5 49.70 1.80 4 4 5 47.70 2.50 -4 4 -5 48.10 2.20 -6 -4 -5 0.70 0.60 6 -4 5 1.80 0.90 -6 -4 -5 0.00 0.60 6 4 5 0.90 0.70 -6 4 -5 1.40 0.70 -6 4 -5 1.20 0.60 -8 -4 -5 142.59 4.10 8 -4 5 148.69 4.90 -8 -4 -5 144.49 4.60 8 4 5 144.89 4.80 -8 4 -5 143.49 4.50 -13 -5 5 109.99 3.90 -13 -5 5 110.69 4.10 13 -5 -5 109.49 4.30 -13 5 5 108.19 3.90 -13 5 5 112.19 4.20 13 5 -5 108.79 4.20 -11 -5 5 744.33 10.80 -11 -5 5 740.03 11.20 11 -5 -5 752.02 11.60 -11 5 5 744.33 11.50 11 5 -5 755.02 10.60 -11 5 5 744.53 10.50 11 5 -5 748.33 11.50 9 -5 -5 3.20 0.90 -9 -5 5 3.50 0.90 -9 -5 5 5.30 1.00 9 5 -5 3.30 0.90 9 5 -5 3.40 0.80 -9 5 5 3.90 1.00 -9 5 5 4.00 0.90 7 -5 -5 1490.15 16.60 -7 -5 5 1490.15 15.90 -7 -5 5 1489.25 16.90 7 5 -5 1517.25 16.60 7 5 -5 1475.35 16.00 -7 5 5 1497.45 16.90 -7 5 5 1464.55 16.40 -5 -5 5 501.75 7.60 5 -5 -5 499.15 7.30 -5 -5 5 503.45 6.60 5 5 -5 497.45 7.20 -5 5 5 502.65 7.40 5 5 -5 503.85 7.00 -5 5 5 498.85 7.00 3 -5 -5 1111.79 12.40 3 -5 -5 1137.79 11.70 -3 -5 5 1123.29 12.70 -3 -5 5 1107.89 12.30 3 5 -5 1123.49 12.60 -3 5 5 1120.29 12.20 -3 5 5 1110.39 12.70 -1 -5 5 178.88 3.70 -1 -5 5 175.28 3.80 1 -5 -5 180.68 3.50 1 -5 -5 180.28 3.60 -1 5 5 173.38 3.30 1 5 -5 184.78 3.90 -1 5 5 174.38 4.00 -1 -5 -5 465.65 6.60 -1 -5 -5 469.65 6.70 1 -5 5 465.55 7.40 -1 -5 -5 468.05 6.50 1 -5 5 473.55 6.60 -1 5 -5 469.25 7.10 1 5 5 466.15 7.60 -3 -5 -5 1441.96 15.50 -3 -5 -5 1448.26 16.00 3 -5 5 1437.86 17.00 3 -5 5 1454.95 15.10 3 5 5 1462.55 17.10 -3 5 -5 1445.86 16.10 -5 -5 -5 45.70 2.10 5 -5 5 43.80 2.50 -5 -5 -5 46.90 2.30 -5 5 -5 45.20 1.80 -5 5 -5 46.40 2.30 5 5 5 43.80 2.50 -7 -5 -5 714.93 10.30 7 -5 5 722.63 11.60 -7 -5 -5 695.43 10.90 -7 5 -5 735.03 10.90 7 5 5 711.33 11.50 -12 -6 5 35.70 2.40 12 -6 -5 36.70 2.50 -12 -6 5 34.10 2.30 -12 6 5 39.60 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5.10 4 -6 5 1257.17 15.80 -4 -6 -5 1286.97 14.90 -4 -6 -5 1253.97 14.30 4 6 5 1257.67 15.80 -4 6 -5 1266.57 14.90 -6 -6 -5 60.09 2.50 6 -6 5 61.69 3.10 -6 -6 -5 63.69 2.80 -6 6 -5 61.09 2.70 6 6 5 66.79 3.10 -8 -6 -5 67.49 3.00 8 -6 5 73.89 3.60 -8 -6 -5 69.79 3.30 8 6 5 70.89 3.50 -8 6 -5 68.49 3.10 -13 -7 5 58.89 3.10 -13 7 5 64.19 2.90 13 7 -5 54.59 3.10 13 7 -5 63.69 3.00 -11 -7 5 41.10 2.50 -11 -7 5 43.10 2.40 11 -7 -5 40.80 2.50 -11 7 5 39.40 2.30 11 7 -5 40.80 2.50 -11 7 5 42.30 2.60 11 7 -5 41.80 2.30 -9 -7 5 145.39 4.20 -9 -7 5 149.39 3.90 9 -7 -5 148.19 4.30 9 7 -5 146.19 3.90 -9 7 5 147.79 4.30 9 7 -5 148.69 4.10 -9 7 5 147.19 4.00 -7 -7 5 54.39 2.10 -7 -7 5 50.49 2.40 7 -7 -5 53.39 2.40 7 7 -5 55.19 2.30 7 7 -5 56.69 2.30 -7 7 5 55.29 2.50 -7 7 5 53.69 2.30 -5 -7 5 3.60 0.70 5 -7 -5 5.50 0.90 -5 -7 5 4.50 0.90 -5 7 5 5.10 0.90 -5 7 5 6.00 0.90 5 7 -5 4.90 0.90 3 -7 -5 31.90 1.60 -3 -7 5 28.90 1.60 -3 7 5 30.40 1.50 -3 7 5 31.10 1.70 3 7 -5 32.20 1.60 -1 -7 5 55.99 2.10 1 -7 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1.90 7 -9 5 21.50 2.30 -7 -9 -5 21.70 1.80 -7 9 -5 21.00 1.80 7 9 5 18.50 2.10 -12 -10 5 11.30 1.70 -12 -10 5 15.30 1.80 12 -10 -5 12.10 1.80 -12 -10 5 12.00 1.80 -12 10 5 10.80 1.70 12 10 -5 13.10 1.70 -12 10 5 12.80 1.80 -10 -10 5 2.80 0.90 10 -10 -5 1.70 0.80 -10 -10 5 2.10 0.80 -10 10 5 1.90 0.90 10 10 -5 1.90 0.90 -10 10 5 2.10 0.90 8 -10 -5 76.69 3.00 -8 -10 5 75.29 2.80 -8 -10 5 76.59 3.00 8 10 -5 80.39 2.90 -8 10 5 74.09 3.00 -8 10 5 78.99 3.10 8 10 -5 76.19 2.90 6 -10 -5 10.60 1.30 -6 -10 5 12.90 1.10 -6 -10 5 8.70 1.20 -6 10 5 10.60 1.30 -6 10 5 11.60 1.30 6 10 -5 12.40 1.40 -6 10 5 10.20 1.30 -4 -10 5 6.30 1.00 4 -10 -5 6.10 1.00 -4 -10 5 8.60 0.90 4 10 -5 8.30 1.10 -4 10 5 8.40 1.10 -4 10 5 6.80 0.90 -2 -10 5 4.80 0.90 2 -10 -5 3.90 0.90 -2 10 5 5.10 0.90 2 10 -5 5.30 0.90 0 -10 -5 192.88 4.20 0 -10 5 190.28 4.30 0 -10 -5 197.68 4.50 0 -10 5 186.68 4.20 0 10 5 187.08 4.60 0 10 -5 189.68 4.30 2 -10 5 53.39 2.50 2 -10 5 59.59 2.30 -2 -10 -5 61.99 2.30 -2 -10 -5 59.59 2.30 -2 -10 -5 58.39 2.20 2 10 5 60.99 2.70 -2 10 -5 60.39 2.40 -4 -10 -5 83.39 2.80 4 -10 5 82.19 3.30 -4 -10 -5 82.19 2.90 -4 -10 -5 80.59 2.90 4 -10 5 82.09 2.80 -4 10 -5 78.89 2.90 4 10 5 81.29 3.30 -6 -10 -5 19.00 1.80 6 -10 5 21.70 2.00 -6 -10 -5 19.60 1.80 -6 10 -5 19.50 1.70 6 10 5 21.40 2.00 -8 10 -5 1.00 0.90 -11 -11 5 3.80 1.10 -11 -11 5 5.00 1.10 11 -11 -5 5.00 1.20 -11 -11 5 5.70 1.30 -11 11 5 4.70 1.20 11 11 -5 5.10 1.20 -11 11 5 3.10 1.00 -9 -11 5 14.80 1.80 -9 -11 5 12.60 1.50 9 -11 -5 16.60 1.60 -9 -11 5 12.40 1.60 9 11 -5 11.90 1.50 -9 11 5 14.10 1.70 -9 11 5 12.60 1.60 -7 -11 5 93.39 2.90 -7 -11 5 87.69 3.20 7 -11 -5 92.29 3.20 -7 11 5 89.39 3.10 -7 11 5 90.69 3.20 -7 11 5 96.79 3.30 7 11 -5 93.19 3.20 -5 -11 5 1.00 0.50 -5 -11 5 1.80 0.70 5 -11 -5 0.80 0.60 -5 11 5 1.40 0.70 -5 11 5 0.90 0.60 -5 11 5 1.60 0.70 5 11 -5 0.10 0.50 3 -11 -5 12.60 1.40 -3 -11 5 10.30 1.20 3 11 -5 13.00 1.20 -3 11 5 11.90 1.40 1 -11 -5 32.50 1.80 -1 -11 5 34.30 1.70 -1 -11 5 34.30 1.80 1 11 -5 33.50 1.80 -1 11 5 36.70 2.00 -1 -11 -5 2.30 0.60 1 -11 5 2.30 0.70 -1 -11 -5 2.30 0.60 -1 -11 -5 1.60 0.60 1 -11 5 1.70 0.70 -1 11 -5 1.30 0.60 1 11 5 0.90 0.70 -3 -11 -5 12.90 1.40 3 -11 5 14.20 1.60 -3 -11 -5 13.40 1.30 3 -11 5 14.00 1.30 -3 -11 -5 11.00 1.30 3 11 5 12.60 1.60 -3 11 -5 11.60 1.40 -5 -11 -5 73.69 3.00 5 -11 5 70.59 2.70 -5 -11 -5 71.59 2.90 -5 -11 -5 71.59 2.80 5 -11 5 69.39 3.30 -5 11 -5 74.59 3.00 5 11 5 70.79 3.20 -7 -11 -5 9.00 1.40 7 -11 5 8.00 1.50 -7 -11 -5 9.20 1.50 7 11 5 9.00 1.60 -7 11 -5 10.50 1.50 -12 -12 5 3.10 1.10 -12 -12 5 1.00 0.90 10 -12 -5 263.77 6.30 -10 -12 5 256.37 5.80 -10 -12 5 268.37 7.00 -10 -12 5 266.77 6.10 10 12 -5 265.97 6.10 -10 12 5 261.07 6.20 -10 12 5 261.67 6.40 -8 -12 5 37.70 2.30 8 -12 -5 36.70 2.20 -8 -12 5 35.80 2.00 8 12 -5 37.40 2.20 -8 12 5 31.50 2.20 -8 12 5 35.20 2.30 6 -12 -5 46.90 2.30 -6 -12 5 46.90 2.40 -6 -12 5 47.30 2.10 -6 12 5 44.90 2.20 -6 12 5 50.19 2.40 -6 12 5 46.60 2.30 6 12 -5 45.10 2.20 -4 -12 5 123.19 3.00 4 -12 -5 120.99 3.50 -4 -12 5 118.29 3.50 -4 12 5 123.39 3.60 4 12 -5 119.59 3.50 -4 12 5 126.19 4.10 -4 12 5 115.79 3.40 2 -12 -5 65.39 2.60 -2 -12 5 64.59 2.50 2 12 -5 65.19 2.50 -2 12 5 65.09 2.70 0 -12 5 54.99 2.30 0 -12 -5 56.49 2.40 0 -12 5 54.59 2.30 0 12 5 52.19 2.50 0 12 -5 51.89 2.30 -2 -12 -5 253.67 4.90 2 -12 5 257.67 5.30 -2 -12 -5 249.58 5.20 2 -12 5 251.07 5.60 -2 -12 -5 253.17 5.20 2 12 5 253.57 5.80 -2 12 -5 250.27 5.30 -4 -12 -5 3.60 0.90 4 -12 5 3.60 0.90 -4 -12 -5 2.30 0.80 -4 -12 -5 2.90 0.90 4 -12 5 3.60 1.10 4 12 5 2.80 1.00 -4 12 -5 3.70 0.90 -6 -12 -5 38.10 2.20 -6 -12 -5 39.70 2.40 6 -12 5 36.20 2.60 -6 -12 -5 34.20 2.20 -6 12 -5 36.40 2.30 6 12 5 40.10 2.60 -11 -13 5 4.80 1.20 -11 -13 5 6.10 1.20 11 -13 -5 5.10 1.30 -11 13 5 5.60 1.30 11 13 -5 5.10 1.30 -11 13 5 6.60 1.40 9 -13 -5 70.79 3.20 -9 -13 5 75.79 3.00 -9 -13 5 73.89 3.20 -9 13 5 76.79 3.30 9 13 -5 76.79 3.20 -9 13 5 76.39 3.40 7 -13 -5 26.20 1.90 -7 -13 5 27.80 2.00 -7 -13 5 30.10 1.80 -7 13 5 29.20 1.90 -7 13 5 25.80 1.90 7 13 -5 28.20 1.90 -7 13 5 24.60 1.90 -5 -13 5 126.69 3.20 -5 -13 5 132.99 3.90 5 -13 -5 128.39 3.80 -5 13 5 129.99 3.70 5 13 -5 126.89 3.70 -5 13 5 124.19 3.50 -5 13 5 125.39 3.80 3 -13 -5 0.90 0.60 -3 -13 5 1.20 0.60 -3 13 5 0.70 0.60 3 13 -5 0.80 0.60 -1 -13 5 27.90 1.80 1 -13 -5 31.60 1.90 -1 13 5 29.60 2.00 1 13 -5 26.60 1.70 1 -13 5 91.39 3.10 -1 -13 -5 88.89 3.10 1 -13 5 87.59 3.00 -1 -13 -5 89.19 2.70 1 13 5 92.79 3.40 -1 13 -5 91.39 3.10 -3 -13 -5 4.30 1.00 3 -13 5 4.20 0.90 -3 -13 -5 5.00 1.00 3 -13 5 3.30 1.00 -3 13 -5 3.80 0.90 3 13 5 7.10 1.30 5 -13 5 25.60 2.10 5 -13 5 24.80 1.80 -5 -13 -5 26.30 2.00 -5 -13 -5 27.50 1.90 -5 -13 -5 25.50 1.90 5 13 5 26.60 2.20 -5 13 -5 24.90 1.90 -7 -13 -5 7.20 1.40 -7 13 -5 12.90 1.70 -10 -14 5 8.40 1.40 10 -14 -5 6.70 1.30 -10 -14 5 9.00 1.50 -10 14 5 8.60 1.60 -10 14 5 7.10 1.40 10 14 -5 7.70 1.40 8 -14 -5 15.50 1.80 -8 -14 5 15.70 1.70 -8 -14 5 15.00 1.80 -8 14 5 16.50 1.90 8 14 -5 15.70 1.70 -8 14 5 15.70 1.90 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2.40 0.90 -7 15 5 2.30 0.90 -7 15 5 8.40 1.40 5 -15 -5 220.18 5.30 -5 -15 5 214.38 5.20 5 15 -5 225.98 5.20 -5 15 5 227.28 5.10 -5 15 5 221.18 5.30 3 -15 -5 18.80 1.60 -3 -15 5 17.30 1.60 3 15 -5 19.10 1.60 -3 15 5 18.40 1.70 -1 -15 5 6.00 1.10 1 -15 -5 3.00 0.90 1 15 -5 6.00 1.10 -1 15 5 8.20 1.30 -1 -15 -5 152.08 3.70 -1 -15 -5 157.38 4.30 1 -15 5 155.68 4.30 1 15 5 161.08 4.60 -1 15 -5 158.38 4.20 -1 15 -5 156.78 4.20 -3 -15 -5 4.60 1.00 3 -15 5 6.60 1.20 -3 -15 -5 5.10 1.10 -3 15 -5 6.90 1.30 -3 15 -5 5.20 1.00 3 15 5 4.40 1.10 5 -15 5 76.39 3.10 -5 -15 -5 76.79 3.30 -5 -15 -5 77.49 3.00 5 15 5 78.99 3.60 -5 15 -5 75.29 3.10 -10 -16 5 287.57 6.60 -10 -16 5 289.57 7.60 -10 16 5 294.07 7.20 -8 -16 5 386.66 7.70 -8 -16 5 408.46 7.30 8 -16 -5 389.46 7.70 8 16 -5 389.96 7.70 -8 16 5 396.96 8.00 -8 16 5 390.26 7.80 6 -16 -5 408.96 7.60 -6 -16 5 396.16 7.60 -6 16 5 408.86 7.60 6 16 -5 410.76 7.60 -6 16 5 402.86 7.70 4 -16 -5 838.02 11.80 -4 -16 5 833.72 11.80 -4 16 5 856.81 11.40 4 16 -5 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2.60 -1 13 7 49.80 3.00 4 -14 -7 4.00 1.20 -4 14 7 4.40 1.30 2 -14 -7 68.49 3.20 -2 14 7 73.09 3.70 0 -14 -7 47.30 3.40 -6 0 8 484.25 8.70 2 0 -8 509.65 8.70 -7 -1 8 4.40 1.70 -7 1 8 4.10 1.10 -5 -1 8 590.44 9.60 3 -1 -8 32.70 2.80 3 1 -8 30.50 2.10 1 -1 -8 90.99 3.50 1 1 -8 90.79 3.60 -6 -2 8 0.60 0.80 4 2 -8 0.00 0.60 2 -2 -8 23.20 2.10 2 2 -8 21.80 1.90 0 2 8 4.10 1.30 -7 3 8 20.20 1.90 -5 -3 8 58.49 2.90 5 3 -8 53.19 2.70 3 3 -8 23.80 1.90 1 -3 -8 2.60 1.00 -6 -4 8 28.70 2.60 6 4 -8 29.50 2.10 -4 -4 8 93.39 3.50 4 4 -8 88.49 3.40 -5 -5 8 24.20 2.10 5 5 -8 24.40 2.00 3 5 -8 18.80 3.00 -1 5 8 6.30 1.50 -4 -6 8 4.40 1.10 -3 -7 8 19.90 2.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 28511