#------------------------------------------------------------------------------ #$Date: 2023-09-14 04:39:52 +0300 (Thu, 14 Sep 2023) $ #$Revision: 286336 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312285.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312285 loop_ _publ_author_name 'Yamashita, Keishiro' 'Nakayama, Kazuya' 'Komatsu, Kazuki' 'Ohhara, Takashi' 'Munakata, Koji' 'Hattori, Takanori' 'Sano-Furukawa, Asami' 'Kagi, Hiroyuki' _publ_section_title ; The hydrogen-bond network in sodium chloride tridecahydrate: analogy with ice VI. ; _journal_coeditor_code NE5013SUP1 _journal_issue 5 _journal_name_full 'Acta crystallographica Section B, Structural science, crystal engineering and materials' _journal_paper_doi 10.1107/S2052520623007199 _journal_volume 79 _journal_year 2023 _chemical_formula_moiety 'Na Cl, 13(D2 O)' _chemical_formula_sum 'Cl D26 Na O13' _chemical_formula_weight 318.81 _chemical_name_common 'Deuterated sodium chloride tridecahydrate' _chemical_name_systematic 'Deuterated sodium chloride tridecahydrate' _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _atom_sites_solution_hydrogens difmap _cell_angle_alpha 90 _cell_angle_beta 119.3454(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.34360(10) _cell_length_b 11.8254(10) _cell_length_c 10.8625(2) _cell_measurement_reflns_used 50 _cell_measurement_temperature 298 _cell_measurement_theta_max 84.15 _cell_measurement_theta_min 53.82 _cell_volume 1270.15(11) _computing_cell_refinement 'STARGazer (Ohhara, 2009)' _computing_data_collection 'STARGazer (Ohhara, 2009)' _computing_data_reduction 'STARGazer (Ohhara, 2009)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXL-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 298 _diffrn_detector 'wavelength-shifting-fibre-based scintillator neutron detector' _diffrn_detector_area_resol_mean 4 _diffrn_measured_fraction_theta_full 0.275 _diffrn_measured_fraction_theta_max 0.171 _diffrn_measurement_device SENJU _diffrn_measurement_device_type 'time-of-flight Laue-type single crystal neutron diffractometer' _diffrn_measurement_method 'time-of-flight Laue method' _diffrn_radiation_type neutron _diffrn_radiation_wavelength 1 _diffrn_reflns_av_R_equivalents 0.1454 _diffrn_reflns_av_unetI/netI 0.0377 _diffrn_reflns_Laue_measured_fraction_full 0.275 _diffrn_reflns_Laue_measured_fraction_max 0.171 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 1086 _diffrn_reflns_point_group_measured_fraction_full 0.275 _diffrn_reflns_point_group_measured_fraction_max 0.171 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 80.914 _diffrn_reflns_theta_min 9.197 _diffrn_source 'spallation neutron' _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.067 _exptl_absorpt_correction_T_max 0.8534 _exptl_absorpt_correction_T_min 0.4738 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'self-made program for diamond anvil cell' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.667 _exptl_crystal_description platelet _exptl_crystal_F_000 10824 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.260 _refine_diff_density_min -1.387 _refine_diff_density_rms 0.291 _refine_ls_extinction_coef 0.0020(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.779 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 139 _refine_ls_number_reflns 1086 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.776 _refine_ls_R_factor_all 0.0748 _refine_ls_R_factor_gt 0.0748 _refine_ls_shift/su_max 0.019 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1823 _refine_ls_wR_factor_ref 0.1823 _reflns_number_gt 1086 _reflns_number_total 1086 _reflns_threshold_expression 'I > 10\s(I)' _cod_data_source_file ne5013sup1.cif _cod_data_source_block NaCl_13D2O _cod_original_sg_symbol_H-M 'C 2/m' _cod_original_formula_sum 'Na Cl O13 D26' _cod_database_code 2312285 _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. ; _shelx_estimated_absorpt_t_min 0.993 _shelx_estimated_absorpt_t_max 0.993 _exptl_absorpt_special_details 'self-made program for diamond anvil cell' _shelx_res_file ; TITL NC13d in SENJU 2022Mar. shelx.res created by SHELXL-2018/3 at 14:00:05 on 22-Jul-2022 CELL 0.71075 11.3436 11.8254 10.8625 90.000000 119.3454 90.000000 ZERR 1 0.0001 0.001 0.0002 0 0.0004 0 LATT 7 SYMM -x, y, -z NEUT SFAC Cl Na O D UNIT 4.000000 4.000000 52.000000 104.000000 SHEL 99999.000000 0.000000 L.S. 5 FMAP 2 PLAN -10 WPDB -2 HTAB BOND $H CONF LIST 3 TEMP 23.0 ACTA SIZE 0.10 0.10 0.10 MERG 0 SUMP 1.0 0.001 -1.0 2 1.0 3 1.0 4 1.0 5 SUMP 0.5 0.001 1.0 2 -1.0 4 SUMP 1.5 0.001 1.0 3 1.0 5 WGHT 0.100000 EXTI 0.001988 BASF 1.22090 1.22527 1.18308 1.02715 0.97148 0.87879 0.84528 BASF 0.83385 0.81740 0.91921 0.92837 4.23329 4.52525 FVAR 0.17887 0.85914 0.87893 0.35912 0.62111 CL 1 0.405334 0.000000 0.306344 10.50000 0.01659 NA1 2 0.000000 0.000000 0.000000 10.25000 0.01812 NA2 2 0.000000 0.000000 0.500000 10.25000 0.00737 O1 3 0.105703 0.000000 0.243267 10.50000 0.01950 O2 3 0.854209 0.141488 0.007307 11.00000 0.02579 O3 3 0.239140 0.000000 0.627695 10.50000 0.02079 O4 3 0.995438 0.148263 0.348519 11.00000 0.02859 O5 3 0.346415 0.170175 0.517580 11.00000 0.03107 O6 3 0.741082 0.245004 0.248573 11.00000 0.02875 O7 3 0.481028 0.155823 0.126407 11.00000 0.02931 O8 3 0.304655 0.000000 0.916235 10.50000 0.03920 D1A 4 0.198372 0.000000 0.276793 10.50000 0.03477 D1B 4 0.079271 0.059370 0.281010 10.50000 0.02986 D2A 4 0.796939 0.101106 0.036185 11.00000 0.05554 D2B 4 0.894017 0.205653 0.062245 31.00000 0.04190 D2C 4 0.803235 0.144324 -0.090531 -31.00000 0.00407 D3 4 0.267947 0.063969 0.594429 11.00000 0.04214 D4A 4 1.047727 0.211620 0.392177 21.00000 0.03901 D4B 4 1.035690 0.106961 0.298707 10.50000 0.04510 D4C 4 0.907382 0.183155 0.309248 -41.00000 0.04761 D5A 4 0.300228 0.183079 0.422517 21.00000 0.04237 D5B 4 0.409698 0.107065 0.522519 11.00000 0.06184 D5C 4 0.411639 0.224351 0.572517 -21.00000 0.00769 D6A 4 0.723270 0.299114 0.172754 31.00000 0.04576 D6B 4 0.819012 0.207256 0.269138 41.00000 0.03535 D6C 4 0.655909 0.208334 0.215262 51.00000 0.03780 D6D 4 0.775613 0.266854 0.349004 -21.00000 0.07796 D7A 4 0.461531 0.114626 0.191346 11.00000 0.03742 D7B 4 0.571301 0.179523 0.174695 -51.00000 0.04219 D7C 4 0.435832 0.113352 0.040179 10.50000 0.05437 D7D 4 0.441377 0.218064 0.104797 -31.00000 0.00558 D8A 4 0.289409 0.000000 0.817090 10.50000 0.04729 D8B 4 0.373952 0.056423 0.959662 10.50000 0.06272 HKLF 2 REM NC13d in SENJU 2022Mar. REM wR2 = 0.1823, GooF = S = 1.779, Restrained GooF = 1.776 for all data REM R1 = 0.0748 for 1086 Fo > 4sig(Fo) and 0.0748 for all 1086 data REM 139 parameters refined using 3 restraints END WGHT 0.1676 10.2333 REM Instructions for potential hydrogen bonds HTAB O1 Cl EQIV $3 x-1, y, z HTAB O1 O4_$3 EQIV $8 -x+1, -y, -z+1 HTAB O2 O8_$8 EQIV $11 x+1/2, -y+1/2, z HTAB O2 O7_$11 EQIV $4 -x+1, -y, -z HTAB O2 Cl_$4 EQIV $12 -x+3/2, -y+1/2, -z HTAB O2 O6_$12 HTAB O3 O5 EQIV $13 -x+3/2, -y+1/2, -z+1 HTAB O4 O5_$13 EQIV $1 x+1, y, z HTAB O4 O1_$1 HTAB O4 O6 EQIV $14 x-1/2, -y+1/2, z HTAB O5 O6_$14 HTAB O5 Cl HTAB O5 Cl_$8 HTAB O5 O4_$13 HTAB O6 O2_$12 HTAB O6 O4 HTAB O6 O7 HTAB O6 O5_$11 HTAB O7 Cl HTAB O7 O6 EQIV $5 -x+1, y, -z HTAB O7 O7_$5 EQIV $15 x, y, z-1 HTAB O7 O8_$15 HTAB O7 O2_$14 HTAB O8 O3 EQIV $16 x, y, z+1 HTAB O8 O7_$16 EQIV $9 -x+1, y, -z+1 HTAB O8 O7_$9 REM Highest difference peak 1.260, deepest hole -1.387, 1-sigma level 0.291 Q1 1 0.8164 0.0000 0.0833 10.50000 0.05 1.26 Q2 1 0.3984 0.0772 0.3021 11.00000 0.05 1.10 Q3 1 0.8494 0.0000 -0.0092 10.50000 0.05 0.95 Q4 1 0.7562 0.1488 0.4226 11.00000 0.05 0.94 Q5 1 0.7422 0.0000 0.4467 10.50000 0.05 0.92 Q6 1 1.0375 0.1656 0.2937 11.00000 0.05 0.88 Q7 1 0.7512 0.1643 0.2466 11.00000 0.05 0.88 Q8 1 0.4602 0.0000 0.1781 10.50000 0.05 0.86 Q9 1 0.4619 0.0000 0.2467 10.50000 0.05 0.86 Q10 1 0.7810 0.1330 0.2297 11.00000 0.05 0.85 ; _shelx_res_checksum 67008 _shelx_hkl_file ; 7 -3 1 222.81 11.26 2 1.35 2 -2 3 218.85 2.44 3 2.26 4 -4 5 181.68 11.08 3 1.31 5 -5 6 212.83 19.39 3 1.08 1 -1 2 48.78 0.65 4 3.92 2 -2 3 212.95 1.93 4 2.53 2 -2 4 224.38 3.51 4 1.96 -1 -3 6 226.11 4.21 5 1.85 -5 -3 6 132.25 4.08 7 1.69 -4 -2 5 61.50 1.60 7 2.26 -7 -3 4 70.00 3.70 9 1.68 -11 -3 5 225.04 19.87 10 1.09 -6 -2 3 34.71 1.71 10 2.09 4 0 0 237.70 1.73 1 2.97 6 0 0 215.53 3.91 1 1.98 4 0 1 93.01 2.03 2 2.19 7 -1 1 127.05 8.65 2 1.48 8 0 2 296.40 22.77 2 1.09 9 1 2 297.77 26.54 2 1.01 2 0 3 196.79 1.89 3 2.56 2 0 4 306.21 4.36 3 1.87 2 0 4 277.44 3.46 4 2.14 2 0 5 573.74 8.38 4 1.67 2 0 6 593.10 14.09 4 1.36 -2 0 7 250.42 6.49 5 1.64 -2 0 8 159.04 9.00 5 1.50 -2 0 9 305.57 13.01 5 1.37 -2 0 5 252.13 2.72 6 2.22 -2 0 6 315.46 4.05 6 2.04 -6 0 7 154.54 6.00 7 1.63 -4 0 5 766.63 3.98 7 2.52 -8 0 8 223.79 14.31 8 1.26 -6 0 6 59.02 4.08 8 1.68 -4 0 4 934.71 3.76 8 2.52 -10 0 5 223.43 16.07 9 1.22 -8 0 4 530.73 9.82 9 1.52 -6 0 3 69.98 2.24 9 2.03 -4 0 2 823.78 2.67 9 3.04 -10 0 5 240.37 13.15 10 1.38 -8 0 4 505.80 8.25 10 1.72 -6 0 3 69.15 1.85 10 2.30 -4 0 2 717.28 2.75 10 3.45 3 1 0 7.59 0.40 1 3.68 6 2 0 97.29 3.53 1 1.84 9 3 0 163.34 15.82 1 1.23 6 2 1 167.76 5.92 2 1.58 7 3 1 228.76 11.17 2 1.35 2 2 3 212.45 2.44 3 2.23 4 4 5 180.34 11.83 3 1.30 1 1 2 49.10 0.66 4 3.88 2 2 3 212.91 2.16 4 2.50 2 2 4 218.35 3.56 4 1.94 2 2 5 393.97 7.77 4 1.56 -1 3 7 80.32 4.79 5 1.65 -5 3 6 125.84 4.51 7 1.65 -4 2 5 59.39 1.73 7 2.22 -7 3 4 69.43 4.06 9 1.66 -6 2 3 37.56 1.87 10 2.08 6 -2 -1 311.13 5.06 1 2.36 8 -2 -1 314.82 11.57 1 1.73 8 -2 -1 308.37 10.51 2 1.88 9 -3 -1 350.76 14.72 2 1.59 10 -4 -1 352.53 20.99 2 1.36 4 -2 3 92.50 3.88 3 2.18 4 -2 4 50.30 4.76 4 1.94 5 -3 4 92.28 7.57 4 1.76 0 -2 5 86.09 2.30 5 2.58 -1 -3 7 71.97 5.47 6 1.84 -1 -3 9 150.53 14.11 6 1.52 -6 -2 9 176.28 10.76 7 1.63 -5 -1 3 85.01 1.99 10 3.02 6 0 -1 413.31 5.02 1 2.57 8 0 -1 105.39 7.71 1 1.82 12 0 -1 737.01 45.19 1 1.14 4 0 0 225.74 2.64 2 3.31 6 0 0 233.40 4.89 2 2.20 12 0 -1 696.39 40.48 2 1.25 4 0 3 190.61 4.37 3 2.33 4 0 4 926.86 13.04 3 1.87 5 -1 5 175.71 15.76 3 1.49 6 0 6 297.65 27.40 3 1.25 4 0 4 857.33 10.98 4 2.05 5 -1 5 159.75 12.76 4 1.62 5 -1 6 299.69 21.13 4 1.40 6 0 6 317.55 23.91 4 1.36 0 0 4 255.60 2.94 5 3.54 0 0 5 79.77 2.30 5 2.83 0 0 9 185.05 15.20 5 1.57 -2 0 9 278.89 14.81 6 1.53 -4 0 6 37.80 2.07 7 2.54 -6 0 8 540.01 11.46 8 1.87 -4 0 5 679.82 5.32 8 2.79 -6 0 4 62.92 2.20 9 2.54 -8 0 5 120.11 5.97 10 2.00 -6 0 4 59.36 2.29 10 2.76 5 1 -1 23.52 1.57 1 3.13 6 2 -1 308.24 4.76 1 2.36 8 2 -1 306.19 12.05 1 1.73 8 2 -1 304.20 10.24 2 1.88 9 3 -1 314.51 14.02 2 1.59 3 1 2 146.05 2.53 3 3.24 4 2 3 87.13 3.74 3 2.17 4 2 4 53.04 4.81 4 1.93 0 2 5 85.35 2.28 5 2.55 -1 3 9 143.06 14.16 6 1.51 -6 2 9 167.98 11.55 7 1.62 -3 1 5 65.50 2.02 7 3.17 11 -3 -4 491.09 17.77 1 1.65 8 -2 -2 234.90 5.96 2 2.17 11 -3 -3 251.69 14.26 2 1.60 6 -2 2 84.23 4.12 3 2.21 7 -3 3 168.84 11.93 3 1.69 3 -1 2 144.45 2.63 4 3.49 7 -3 3 155.37 10.67 4 1.78 2 -2 7 103.66 6.77 5 1.96 1 -3 8 166.16 11.00 6 1.77 -5 -3 10 212.69 12.26 7 1.68 -5 -3 11 649.74 21.10 7 1.59 -4 -2 8 264.46 6.46 7 2.14 -5 -3 10 209.09 11.03 8 1.77 -4 -2 8 280.42 6.51 8 2.26 -3 -1 5 63.58 1.81 8 3.42 -8 -2 7 79.34 6.35 9 2.03 -9 -3 7 85.93 7.56 10 1.80 -8 -2 6 47.34 4.41 10 2.07 -5 -1 4 267.97 3.55 10 3.43 6 0 -2 39.95 1.59 1 3.13 12 0 -4 198.66 15.38 1 1.57 14 0 -5 457.65 31.09 1 1.37 8 0 -2 377.64 6.36 2 2.29 4 0 2 45.99 1.75 3 2.96 6 0 2 564.09 7.79 3 2.32 8 0 4 222.80 18.62 3 1.48 3 0 2 9.36 0.92 4 3.61 4 0 2 46.66 1.72 4 3.14 8 0 4 229.11 16.20 4 1.57 0 0 4 240.89 2.86 6 3.80 0 0 5 77.55 2.05 6 3.04 0 0 9 207.02 13.03 6 1.69 -4 0 8 504.88 7.47 7 2.24 -4 0 9 68.13 5.32 7 2.07 -6 0 10 168.90 11.65 8 1.76 -4 0 7 64.60 2.53 8 2.57 -6 0 5 49.81 2.00 9 2.80 -8 0 6 92.47 4.41 10 2.17 -6 0 5 50.59 1.90 10 2.97 11 3 -4 482.13 17.65 1 1.65 8 2 -2 221.98 6.13 2 2.17 11 3 -3 218.68 13.22 2 1.60 6 2 2 71.04 3.83 3 2.20 7 3 3 166.40 13.55 3 1.68 2 2 7 113.88 6.58 5 1.94 -5 3 10 239.67 14.22 7 1.66 -5 3 11 622.63 19.31 7 1.58 -4 2 8 264.91 6.74 7 2.12 -5 3 10 236.85 12.20 8 1.75 -4 2 8 260.79 6.00 8 2.24 -3 1 5 59.28 1.94 8 3.39 -8 2 7 71.49 6.06 9 2.02 -9 3 7 87.22 8.56 10 1.79 -5 1 4 255.96 3.46 10 3.42 15 -3 -7 415.19 34.72 1 1.33 5 -1 -2 330.91 3.52 2 4.00 10 -2 -4 407.66 10.37 2 2.00 11 -3 -5 336.28 11.62 2 1.82 15 -3 -7 399.75 30.10 2 1.38 9 -3 1 210.45 10.25 3 1.79 6 -2 1 162.21 3.49 4 2.66 11 -3 2 223.09 21.21 4 1.46 2 -2 5 307.59 4.50 6 2.70 2 -2 6 37.13 3.22 6 2.33 2 -2 7 111.30 6.30 6 2.05 -4 -2 10 167.26 9.73 8 1.93 -10 -2 10 285.95 14.44 10 1.73 -8 -2 8 47.06 4.33 10 2.13 -5 -1 5 19.64 1.34 10 3.46 6 0 -3 88.32 2.25 1 3.51 8 0 -4 599.26 6.76 1 2.64 10 0 -5 358.50 8.76 1 2.11 12 0 -6 109.39 10.71 1 1.76 8 0 -3 184.58 4.25 2 2.55 12 0 -5 177.46 12.56 2 1.75 14 0 -6 408.60 25.46 2 1.51 8 0 1 65.23 5.49 3 2.12 4 0 1 65.76 1.77 4 3.94 8 0 2 271.93 10.78 4 1.97 2 0 4 219.62 3.54 5 3.34 2 0 5 407.27 5.72 5 2.76 2 0 5 383.94 5.07 6 2.87 2 0 6 412.00 6.74 6 2.44 -2 0 6 234.70 3.55 7 3.25 -2 0 7 191.48 3.99 7 2.81 -2 0 8 122.58 4.06 7 2.47 -6 0 14 523.20 32.69 8 1.40 -4 0 9 77.52 5.09 8 2.17 -2 0 5 148.99 2.57 8 3.97 -2 0 6 232.44 3.66 8 3.36 -6 0 7 143.53 3.60 9 2.73 -8 0 8 248.37 6.92 10 2.22 -6 0 6 63.40 2.39 10 2.95 5 1 -2 306.63 3.32 2 4.00 7 1 -3 224.59 3.96 2 2.96 10 2 -4 395.02 10.18 2 2.00 8 2 1 49.96 4.94 3 2.04 5 1 1 156.36 3.03 4 3.22 2 2 6 31.97 3.11 6 2.31 2 2 7 88.35 6.22 6 2.03 -4 2 10 148.09 9.22 8 1.92 -5 1 6 208.84 3.70 9 3.17 -10 2 10 266.13 14.15 10 1.72 -8 2 8 46.36 4.38 10 2.12 -5 1 5 16.86 1.31 10 3.45 13 -3 -9 391.91 12.88 1 1.59 5 -1 -3 100.58 1.23 2 4.27 15 -3 -8 201.16 16.62 2 1.41 8 -2 -1 261.11 3.39 3 2.47 5 -1 0 64.12 1.23 4 3.77 10 -2 0 256.94 7.11 4 1.88 3 -1 3 6.00 0.58 5 3.57 4 -2 4 40.05 1.41 5 2.60 6 -2 6 88.89 6.08 5 1.79 2 -1 3 8.32 0.45 6 4.17 5 -3 7 103.55 6.80 6 1.72 -2 -2 9 54.10 2.85 8 2.17 -2 -2 10 62.19 3.91 8 1.96 -2 -2 11 96.78 5.84 8 1.79 -1 -1 5 24.30 0.97 8 3.92 -9 -3 13 165.43 11.04 9 1.55 -6 -2 8 43.75 1.95 9 2.44 -6 -2 9 178.16 3.55 9 2.26 -9 -3 11 66.74 5.53 10 1.73 -8 -2 10 144.66 4.73 10 1.97 -6 -2 8 46.47 1.71 10 2.48 -5 -1 6 211.57 2.32 10 3.26 8 0 -5 81.37 1.95 1 2.72 16 0 -10 776.93 27.92 1 1.36 12 0 -1 699.76 15.02 3 1.68 6 0 0 155.71 1.99 4 3.22 10 0 0 71.68 4.31 4 1.93 4 0 4 565.84 4.41 5 2.74 6 0 6 222.29 7.33 5 1.83 2 0 3 125.99 1.50 6 4.30 4 0 6 34.37 2.73 6 2.15 5 -1 7 70.54 5.40 6 1.80 6 0 9 263.48 18.31 6 1.43 -2 0 12 150.26 9.35 7 1.64 -2 0 8 119.95 2.43 8 2.53 -2 0 9 225.61 4.33 8 2.25 -6 0 8 469.97 4.40 9 2.55 -12 0 14 243.71 20.83 10 1.40 -11 -1 13 139.35 11.64 10 1.51 -6 0 7 130.79 2.26 10 2.81 -4 0 5 187.60 1.84 10 4.06 13 3 -9 347.78 12.23 1 1.59 5 1 -3 93.00 1.19 2 4.26 7 1 -4 228.69 2.35 2 3.09 15 3 -8 207.34 16.04 2 1.41 8 2 -1 251.01 3.30 3 2.45 5 1 0 64.23 1.19 4 3.76 10 2 0 253.35 6.82 4 1.88 6 2 6 91.53 5.84 5 1.78 2 1 3 8.48 0.43 6 4.14 3 1 4 83.94 1.50 6 3.05 5 3 7 104.90 6.89 6 1.70 -2 2 12 165.38 9.82 7 1.60 -1 1 6 337.48 2.81 7 3.21 -2 2 9 45.57 2.66 8 2.16 -2 2 10 50.66 3.69 8 1.95 -2 2 11 104.26 5.83 8 1.78 -2 2 12 134.74 7.88 8 1.63 -1 1 5 23.50 0.92 8 3.91 -1 1 6 325.06 2.63 8 3.27 -9 3 13 167.05 11.09 9 1.54 -6 2 8 48.07 1.99 9 2.43 -6 2 9 167.72 3.25 9 2.26 -9 3 11 56.76 5.51 10 1.73 -8 2 10 136.93 4.77 10 1.97 -6 2 8 44.82 1.71 10 2.47 -5 1 6 189.57 2.00 10 3.25 5 -1 -5 28.01 1.30 1 3.69 8 -2 -8 67.10 3.48 1 2.27 10 -2 -10 361.74 12.34 1 1.84 5 -1 -5 30.99 1.33 2 3.62 8 -2 -8 64.61 3.65 2 2.23 10 -2 -10 384.26 12.78 2 1.81 5 -1 -2 275.45 3.39 3 4.33 10 -2 -4 364.94 8.11 3 2.17 15 -3 -7 325.34 23.40 3 1.43 5 -1 -2 304.64 3.10 4 4.27 8 -2 -3 25.91 1.80 4 2.63 10 -2 -4 369.42 7.98 4 2.13 11 -3 -4 426.95 11.17 4 1.89 12 -2 -4 73.67 7.34 4 1.81 5 -1 1 114.44 2.60 5 3.42 6 -2 1 129.87 3.05 5 2.78 8 -2 1 38.55 3.76 5 2.18 9 -3 1 144.46 7.51 5 1.89 6 -2 2 54.84 2.39 6 2.56 2 -2 5 258.17 4.09 7 2.84 2 -2 6 31.83 2.10 7 2.51 2 -2 6 29.14 2.18 8 2.47 2 -2 7 90.71 4.42 8 2.21 -4 -2 10 151.56 7.04 9 2.07 -5 -3 11 654.61 15.38 10 1.83 -4 -2 9 58.86 3.37 10 2.28 -4 -2 10 154.33 7.60 10 2.04 8 0 -9 48.94 4.23 1 2.16 10 0 -11 128.52 10.26 1 1.76 6 0 -6 96.88 2.43 2 3.10 8 0 -8 359.67 6.89 2 2.32 10 0 -10 113.89 8.11 2 1.86 6 0 -3 95.95 2.18 3 3.66 8 0 -4 618.27 6.69 3 2.74 10 0 -5 354.75 8.05 3 2.20 12 0 -6 116.74 8.78 3 1.83 12 0 -5 177.71 9.61 4 1.83 14 0 -6 352.62 21.38 4 1.57 8 0 1 52.00 3.59 5 2.25 4 0 1 49.29 1.26 6 4.19 8 0 2 199.54 7.55 6 2.10 2 0 4 176.22 2.84 7 3.54 2 0 6 336.29 5.16 8 2.59 -4 0 13 172.28 16.64 9 1.58 -2 0 6 144.22 2.69 9 3.47 -2 0 5 133.93 2.08 10 4.20 5 1 -5 27.97 1.37 1 3.69 8 2 -8 72.62 3.61 1 2.27 10 2 -10 390.57 13.13 1 1.84 5 1 -5 29.06 1.47 2 3.62 8 2 -8 61.84 3.96 2 2.23 8 2 -7 113.02 4.68 2 2.42 10 2 -10 407.18 14.85 2 1.81 5 1 -2 278.91 3.53 3 4.32 7 1 -3 230.59 4.01 3 3.13 10 2 -4 377.62 8.77 3 2.16 15 3 -7 368.23 23.96 3 1.42 5 1 -2 293.56 3.13 4 4.25 8 2 -3 22.84 1.89 4 2.61 10 2 -4 377.42 8.37 4 2.12 12 2 -4 141.52 9.05 4 1.80 5 1 1 136.69 2.94 5 3.41 11 3 2 166.78 15.80 5 1.53 6 2 2 54.31 2.56 6 2.54 2 2 6 26.34 2.14 7 2.49 1 1 5 13.16 1.16 8 3.31 2 2 6 26.57 2.22 8 2.46 2 2 7 79.88 4.20 8 2.20 -4 2 10 163.02 7.46 9 2.06 -4 2 9 61.22 3.53 10 2.27 -4 2 10 168.04 7.69 10 2.03 -3 1 7 203.14 3.76 10 2.98 6 -2 -8 71.18 3.82 1 2.32 8 -2 -10 216.83 9.40 1 1.90 9 -3 -11 120.35 10.65 1 1.68 5 -1 -6 330.85 4.22 2 3.09 8 -2 -10 261.53 10.33 2 1.83 5 -1 -3 91.57 1.89 3 4.04 5 -1 0 57.64 1.96 5 3.65 10 -2 0 222.48 11.35 5 1.82 5 -1 0 51.94 1.72 6 3.52 6 -2 0 76.72 2.22 6 2.81 9 -3 0 122.64 7.76 6 1.87 9 -3 1 175.59 8.62 6 1.84 10 -2 0 229.10 11.51 6 1.76 4 -2 4 34.95 2.39 7 2.43 5 -3 5 74.78 6.77 7 1.90 2 -1 3 12.86 0.91 8 3.97 -1 -1 5 26.47 1.72 9 3.76 -2 -2 9 65.10 5.15 10 2.03 -1 -1 5 27.61 1.68 10 3.62 4 0 -5 601.35 5.00 1 3.91 6 0 -8 771.04 8.26 1 2.43 4 0 -5 677.71 5.13 2 3.77 6 0 -7 223.80 3.95 2 2.71 12 0 -14 481.48 34.32 2 1.35 6 0 -4 92.91 2.21 3 3.32 8 0 -5 91.46 3.08 3 2.57 12 0 -7 116.01 10.97 3 1.76 16 0 -10 758.44 44.40 3 1.28 6 0 -3 98.68 2.26 4 3.56 8 0 -4 619.26 6.68 4 2.67 10 0 -5 335.00 8.33 4 2.14 6 0 0 167.32 3.27 5 3.12 8 0 -1 99.60 3.92 5 2.36 12 0 -1 645.93 23.23 5 1.57 6 0 0 164.31 3.05 6 3.01 3 0 4 18.01 1.67 7 3.00 4 0 4 599.10 6.49 7 2.56 4 0 5 56.71 4.70 7 2.32 6 0 6 234.30 13.38 7 1.71 2 0 3 102.03 1.79 8 4.10 3 0 4 18.88 1.62 8 2.90 4 0 5 66.76 5.04 8 2.24 -2 0 10 98.88 7.60 9 1.93 -2 0 12 176.21 16.18 9 1.57 -2 0 7 191.97 3.91 10 2.83 -2 0 8 126.93 4.02 10 2.42 -2 0 9 263.18 7.35 10 2.11 -2 0 10 107.94 8.02 10 1.86 6 2 -8 74.59 4.09 1 2.32 8 2 -10 235.89 9.98 1 1.90 9 3 -11 122.10 11.21 1 1.68 6 2 -7 22.97 1.97 2 2.55 8 2 -10 238.86 10.30 2 1.83 5 1 -3 89.68 1.90 3 4.03 5 1 0 51.01 1.70 5 3.63 10 2 0 220.41 10.78 5 1.81 5 1 0 52.00 1.71 6 3.51 10 2 0 219.90 11.57 6 1.75 3 1 4 77.48 2.51 7 2.94 4 2 4 39.21 2.55 7 2.42 2 1 3 11.70 0.84 8 3.95 3 1 4 74.50 2.56 8 2.84 4 2 7 78.47 7.71 8 1.82 -2 2 9 53.73 4.70 9 2.10 -1 1 5 22.74 1.58 9 3.75 -1 1 6 349.68 4.61 9 3.08 -1 1 5 26.58 1.62 10 3.61 3 -1 -5 85.26 1.86 1 3.57 7 -3 -11 165.06 12.40 1 1.61 6 -2 -9 295.52 8.45 2 1.93 7 -3 -11 156.69 12.95 2 1.53 5 -1 -4 395.86 3.80 3 3.40 8 -2 -6 82.07 4.01 3 2.20 9 -3 -7 130.08 7.53 3 1.83 10 -2 -8 118.99 10.81 3 1.70 11 -3 -8 215.66 13.13 3 1.62 14 -4 -10 330.25 32.46 3 1.28 8 -2 -6 86.07 4.56 4 2.08 11 -3 -8 235.61 14.21 4 1.53 13 -3 -9 440.09 27.66 4 1.37 14 -4 -10 323.14 31.91 4 1.21 5 -1 -1 16.89 1.19 5 3.61 8 -2 -2 190.97 5.10 5 2.18 10 -2 -2 106.91 10.10 5 1.81 11 -3 -3 195.05 13.12 5 1.55 5 -1 -1 15.77 1.23 6 3.42 6 -2 -1 247.55 3.38 6 2.74 8 -2 -1 232.81 6.37 6 2.15 9 -3 -1 239.11 8.68 6 1.85 3 -1 2 97.80 1.95 7 3.73 4 -2 3 57.96 2.20 7 2.63 3 -1 2 96.59 1.93 8 3.52 4 -2 3 54.10 2.14 8 2.49 4 -2 4 35.66 2.88 8 2.33 0 -2 6 20.28 1.70 9 2.55 -1 -3 9 126.98 9.26 10 1.78 4 0 -7 99.60 2.74 1 2.59 6 0 -10 255.18 10.90 1 1.84 7 1 -12 243.49 19.34 1 1.51 4 0 -6 59.75 1.82 2 3.02 6 0 -10 252.54 12.47 2 1.74 7 1 -11 151.13 14.14 2 1.61 8 0 -12 316.54 19.45 2 1.51 6 0 -5 79.48 2.36 3 2.81 8 0 -6 139.84 4.53 3 2.31 12 0 -9 214.57 18.33 3 1.54 13 -1 -11 326.94 31.78 3 1.27 6 0 -4 86.61 2.19 4 3.17 8 0 -6 161.09 4.98 4 2.18 12 0 -9 209.34 18.96 4 1.45 8 0 -2 314.01 5.87 5 2.28 6 0 -1 300.28 3.46 6 2.97 8 0 -1 94.55 4.16 6 2.25 3 0 2 17.28 1.03 7 3.85 4 0 2 48.50 1.67 7 3.03 8 0 4 157.10 15.25 7 1.51 3 0 2 16.99 0.96 8 3.64 4 0 3 127.35 2.96 8 2.66 0 0 4 175.04 2.21 9 4.09 0 0 5 67.04 1.95 9 3.27 0 0 9 167.57 10.99 9 1.82 0 0 4 204.22 2.48 10 3.86 0 0 5 65.53 1.77 10 3.09 0 0 9 139.74 11.23 10 1.72 3 1 -5 85.90 1.96 1 3.57 7 3 -11 178.34 12.84 1 1.61 4 2 -6 13.93 1.38 2 2.76 6 2 -9 301.77 9.08 2 1.93 7 3 -11 167.33 13.61 2 1.52 9 3 -13 288.60 26.89 2 1.35 5 1 -4 425.50 4.08 3 3.38 8 2 -6 91.71 4.18 3 2.19 10 2 -8 123.92 11.15 3 1.69 11 3 -8 212.26 13.02 3 1.61 14 4 -10 309.84 30.04 3 1.27 11 3 -8 227.01 14.42 4 1.52 13 3 -9 385.20 27.54 4 1.36 14 4 -10 374.66 34.70 4 1.21 5 1 -1 17.39 1.12 5 3.59 8 2 -2 190.34 5.23 5 2.16 10 2 -2 96.09 9.59 5 1.80 5 1 -1 17.81 1.18 6 3.39 8 2 -1 231.82 6.59 6 2.14 3 1 2 97.67 1.94 7 3.71 8 2 5 213.29 20.82 7 1.43 3 1 2 93.13 1.78 8 3.50 4 2 3 51.19 2.19 8 2.47 4 2 4 32.99 2.65 8 2.31 0 2 6 19.46 1.76 9 2.54 4 -2 -10 249.33 17.35 1 1.50 4 -2 -9 92.62 8.27 1 1.74 5 -3 -11 1014.87 28.75 1 1.41 4 -2 -8 431.87 9.59 2 1.90 5 -3 -11 1005.49 32.24 2 1.30 5 -3 -10 365.07 17.44 2 1.48 6 -2 -6 556.79 7.31 3 2.12 10 -4 -10 329.76 24.95 3 1.24 8 -2 -7 112.65 9.17 4 1.78 9 -3 -8 139.68 13.21 4 1.50 6 -2 -2 17.08 1.56 5 2.65 9 -3 -3 149.78 8.73 5 1.77 11 -3 -4 422.01 19.22 5 1.45 6 -2 -2 21.91 1.61 6 2.45 9 -3 -3 144.02 8.79 6 1.64 11 -3 -4 345.78 21.07 6 1.34 3 -1 1 707.73 4.54 7 3.96 4 -2 1 15.94 1.53 7 2.77 3 -1 1 874.37 4.95 8 3.65 4 -2 2 30.73 1.66 8 2.59 1 -1 3 938.63 5.10 9 3.65 2 -2 5 263.56 6.11 9 2.00 1 -3 6 52.87 4.42 10 1.89 1 -3 8 166.71 13.28 10 1.56 2 0 -6 395.93 4.61 1 2.37 2 0 -5 284.25 2.85 1 3.10 3 1 -9 97.78 9.65 1 1.57 6 0 -14 775.20 47.01 1 1.14 2 0 -4 840.21 4.23 2 3.99 4 0 -9 94.55 8.99 2 1.67 4 0 -8 790.73 10.55 2 1.99 6 0 -14 718.23 51.75 2 1.05 4 0 -4 1075.01 5.12 3 3.40 6 0 -6 103.26 3.32 3 2.26 8 0 -8 334.34 11.51 3 1.70 8 0 -3 167.40 5.20 5 2.10 6 0 -2 38.05 1.70 6 2.68 8 0 -3 162.15 5.73 6 1.93 4 0 1 51.87 1.56 7 3.11 8 0 2 174.54 14.34 7 1.56 9 -1 2 189.39 18.02 7 1.37 5 0 2 53.72 2.89 8 2.29 6 0 2 432.95 8.65 8 1.91 2 0 5 375.90 6.16 9 2.13 2 0 6 379.06 8.52 9 1.91 2 2 -5 106.38 2.16 1 2.74 4 2 -9 83.88 7.76 1 1.74 5 3 -11 983.94 28.46 1 1.41 4 2 -8 422.55 9.18 2 1.89 5 3 -11 1048.14 31.12 2 1.30 5 3 -10 343.51 17.28 2 1.48 6 2 -6 572.35 7.18 3 2.10 9 3 -8 131.41 11.26 3 1.61 10 4 -10 388.81 25.36 3 1.22 8 2 -7 107.63 9.06 4 1.77 9 3 -8 145.20 13.37 4 1.49 5 1 -2 447.79 3.66 5 3.15 6 2 -2 16.74 1.39 5 2.62 9 3 -3 145.41 8.09 5 1.75 10 2 -4 333.88 15.18 5 1.57 11 3 -4 389.95 18.56 5 1.44 6 2 -2 15.66 1.51 6 2.42 9 3 -3 142.68 8.74 6 1.61 11 3 -4 378.13 21.32 6 1.32 11 3 -3 190.14 15.90 6 1.44 3 1 1 776.57 4.32 7 3.92 6 2 2 50.75 4.46 7 1.96 3 1 1 855.48 4.16 8 3.61 4 2 2 25.28 1.54 8 2.57 5 2 2 39.89 2.97 8 2.13 1 1 3 894.18 4.63 9 3.63 2 2 5 262.95 5.80 9 1.99 2 2 7 97.41 8.93 9 1.66 1 3 8 149.20 12.65 10 1.55 1 -1 -4 100.15 1.69 1 2.99 2 -2 -5 109.02 2.35 2 2.50 4 -2 -5 102.15 3.04 3 2.11 5 -3 -6 199.52 6.11 3 1.72 6 -2 -3 46.60 2.36 5 2.20 7 -3 -4 79.46 6.05 5 1.59 6 -2 -3 46.03 2.98 6 1.96 7 -3 -3 607.67 9.56 6 1.78 6 -2 0 70.54 4.94 7 1.77 5 -3 1 181.67 4.91 8 1.89 6 -2 1 108.86 6.36 8 1.75 7 -3 1 157.74 13.41 8 1.43 2 -2 3 145.02 2.70 9 2.33 1 -1 2 33.50 0.77 10 3.92 2 -2 4 151.80 4.29 10 1.96 2 -2 5 267.50 7.59 10 1.81 2 0 -9 348.90 19.25 1 1.33 2 0 -8 185.11 10.95 1 1.57 2 0 -9 338.10 23.57 2 1.16 2 0 -8 213.25 14.23 2 1.38 2 0 -7 298.56 8.56 2 1.69 2 0 -6 420.72 5.48 2 2.13 4 0 -5 1228.85 7.17 3 2.35 6 0 -8 930.07 21.71 3 1.38 6 0 -7 236.96 9.45 4 1.57 4 0 -2 1062.48 4.37 6 3.22 6 0 -3 86.19 3.00 6 2.14 8 0 -4 622.50 13.28 6 1.61 10 0 -5 269.95 19.81 6 1.29 4 0 0 159.07 2.13 7 2.84 6 0 0 151.55 5.22 7 1.89 2 0 3 135.34 2.16 9 2.65 2 0 3 142.14 2.54 10 2.33 2 0 4 195.90 4.14 10 2.13 2 2 -5 110.75 2.57 2 2.50 4 2 -5 100.72 3.24 3 2.08 5 3 -6 203.14 6.85 3 1.70 4 2 -4 11.13 1.06 4 2.64 6 2 -3 43.15 2.45 5 2.17 6 2 -3 40.39 3.00 6 1.93 7 3 -3 631.11 10.70 6 1.74 11 3 -5 270.50 26.55 6 1.17 3 1 0 5.37 0.52 7 3.48 6 2 0 57.46 4.81 7 1.74 4 2 1 18.98 1.81 8 2.49 6 2 1 109.45 6.46 8 1.73 2 2 3 133.69 2.78 9 2.31 1 1 2 32.58 0.81 10 3.89 2 2 4 148.86 4.43 10 1.94 2 2 5 252.62 7.54 10 1.80 1 -5 -8 443.51 31.22 1 0.98 1 -5 -8 397.77 36.43 2 0.83 1 -3 -6 290.47 11.88 2 1.31 1 -3 -5 494.17 9.03 2 1.58 2 -2 -3 46.41 1.09 3 2.38 4 -4 -6 170.13 11.63 3 1.19 5 -3 -7 344.26 18.60 4 1.11 6 -6 -8 580.54 38.29 4 0.83 4 -2 -3 97.16 3.08 5 1.78 7 -3 -5 185.26 14.49 5 1.17 6 -4 -1 213.87 12.43 7 1.15 7 -3 -1 149.44 14.44 7 1.21 6 -4 0 457.97 15.50 8 1.28 2 -2 2 259.68 2.79 9 2.31 4 -4 4 498.01 23.03 9 1.16 2 -2 2 290.23 3.68 10 1.95 4 -4 4 510.36 27.74 10 0.98 0 0 -5 90.59 6.13 1 1.52 0 0 -4 367.37 4.53 1 1.90 0 0 -3 130.80 1.45 1 2.53 2 0 -3 41.60 0.84 4 2.64 5 -1 -7 185.66 12.41 4 1.24 5 1 -7 163.31 12.70 4 1.23 4 0 -3 19.60 1.48 5 2.11 5 -1 -4 442.66 9.31 5 1.41 5 1 -4 460.48 10.44 5 1.39 6 0 -4 64.66 6.44 6 1.46 4 0 -1 420.67 4.19 7 1.91 6 0 -1 315.36 8.76 7 1.54 6 0 -1 334.76 11.58 8 1.25 4 0 3 123.08 9.51 9 1.37 5 -1 3 380.75 22.47 9 1.02 5 1 3 373.07 23.27 9 1.01 4 0 3 147.30 12.73 10 1.11 4 0 4 673.53 21.48 10 1.19 1 5 -8 388.81 29.91 1 0.98 1 3 -6 301.20 11.70 2 1.31 1 3 -5 509.18 9.09 2 1.57 1 5 -8 373.37 36.60 2 0.82 2 2 -3 47.08 1.08 3 2.32 4 4 -6 173.53 11.73 3 1.16 5 3 -7 344.38 14.26 3 1.29 5 3 -7 362.13 18.38 4 1.09 7 3 -5 183.06 13.87 5 1.14 7 3 -1 137.97 13.24 7 1.18 6 4 0 448.19 14.79 8 1.24 2 2 2 261.39 2.75 9 2.27 4 4 4 515.67 23.02 9 1.14 2 2 2 279.06 3.57 10 1.92 4 4 4 499.92 26.85 10 0.96 0 -2 -3 304.80 4.87 2 1.58 2 -4 -3 118.80 5.47 3 1.34 3 -5 -5 238.78 16.99 3 0.92 2 -4 -3 109.85 7.02 4 1.11 5 -7 -3 689.49 31.55 6 0.79 6 -6 -4 386.65 29.74 6 0.81 3 -3 -1 3005.36 19.29 7 1.07 4 -4 -1 160.95 10.60 7 1.07 2 -4 0 837.42 8.95 8 1.36 5 -3 -1 424.65 14.98 8 1.08 2 -4 1 96.54 7.89 9 0.97 2 -2 1 17.31 1.71 9 1.75 3 -5 2 654.28 19.91 9 0.95 4 -4 2 193.86 19.08 9 0.88 2 -6 2 379.51 20.26 10 0.80 2 -4 2 246.87 8.58 10 1.27 3 -3 2 114.07 11.36 10 1.08 -1 -1 -3 3160.64 24.37 1 0.89 -1 1 -3 3180.14 24.29 1 0.89 2 0 -4 2185.47 17.12 4 1.06 2 0 -2 86.65 1.61 5 1.53 5 -1 -4 469.74 14.70 6 1.07 5 1 -4 440.92 14.13 6 1.05 5 -1 -2 519.79 16.53 7 0.80 3 -1 1 1793.39 14.20 9 1.22 3 1 1 1817.90 14.58 9 1.20 2 0 1 32.34 1.43 10 1.78 2 4 -3 119.25 6.38 3 1.27 3 5 -5 258.89 19.98 3 0.88 4 6 -6 761.58 34.80 3 0.86 2 4 -3 100.11 8.38 4 1.04 6 6 -4 314.42 29.57 5 0.91 4 4 -1 153.56 12.26 7 0.99 3 5 0 209.59 11.61 8 1.08 5 3 -1 396.13 16.94 8 1.03 2 6 2 370.69 19.27 9 0.91 3 5 2 675.87 21.97 9 0.92 2 4 2 243.40 9.50 10 1.23 3 3 2 161.85 12.98 10 1.05 5 -5 -4 173.04 3.51 1 2.35 7 -9 -6 244.75 19.82 1 1.31 5 -5 -4 167.34 3.47 2 2.35 6 -6 -4 343.61 7.11 2 1.96 7 -9 -6 267.27 19.50 2 1.30 3 -3 -1 416.53 2.86 3 3.96 4 -4 -1 188.21 2.57 3 2.97 6 -6 -2 708.80 9.52 3 1.98 8 -8 -2 255.43 14.41 3 1.49 4 -4 -1 179.69 2.56 4 2.97 8 -8 -2 246.27 14.61 4 1.49 3 -5 1 87.67 2.44 5 2.37 3 -5 2 551.63 5.45 5 2.38 4 -6 1 188.72 5.48 5 1.98 4 -6 2 58.79 4.17 5 1.99 3 -5 2 496.81 5.30 6 2.39 4 -6 2 61.51 4.22 6 1.99 0 -10 8 318.60 29.04 7 1.19 0 -6 5 126.84 4.77 7 1.99 -1 -9 8 306.97 21.37 8 1.32 0 -6 5 133.73 4.94 8 1.99 -5 -9 9 312.47 23.56 9 1.32 -3 -7 6 140.43 8.78 9 1.70 -3 -5 5 116.92 2.93 9 2.37 -5 -9 9 348.73 24.63 10 1.32 -4 -6 6 335.48 7.14 10 1.97 -3 -5 5 124.08 3.13 10 2.37 5 -3 -4 132.53 2.45 1 3.28 9 -5 -7 284.70 11.26 1 1.89 5 -3 -4 134.34 2.43 2 3.28 9 -5 -7 295.11 11.76 2 1.89 10 -6 -7 167.97 12.82 2 1.67 5 -3 -1 256.14 3.27 4 3.34 6 -4 -1 201.59 3.59 4 2.62 9 -5 -2 92.99 8.64 4 1.93 10 -6 -2 417.11 17.26 4 1.67 4 -4 2 193.78 3.46 5 2.68 5 -5 3 51.43 4.80 5 2.08 3 -3 2 99.87 2.11 6 3.41 4 -4 2 180.21 3.32 6 2.68 4 -4 3 40.05 2.65 6 2.49 5 -5 3 53.94 4.90 6 2.09 1 -5 7 65.65 6.51 7 1.98 0 -4 6 415.80 6.04 8 2.47 -4 -4 8 150.95 5.67 9 2.25 -8 -6 12 226.71 21.76 10 1.48 -4 -4 6 85.42 2.60 10 2.62 6 -6 -8 458.87 15.09 1 1.68 7 -5 -9 104.30 10.30 1 1.75 5 -5 -6 47.02 3.77 2 2.08 6 -4 -7 69.57 4.23 2 2.18 6 -4 -3 65.78 2.27 3 2.61 7 -5 -4 48.93 4.08 3 2.09 9 -5 -5 132.73 8.32 3 1.87 10 -6 -6 196.10 14.34 3 1.59 6 -4 -3 67.90 2.38 4 2.55 7 -5 -4 46.84 4.46 4 2.02 9 -5 -5 132.44 9.07 4 1.81 10 -6 -6 211.07 15.29 4 1.53 6 -4 0 365.22 5.47 5 2.40 6 -4 0 367.30 5.71 6 2.32 2 -3 3 14.82 1.19 7 3.24 2 -4 3 85.12 2.15 8 2.65 2 -4 4 101.54 2.81 8 2.53 2 -3 3 19.64 1.24 8 3.14 3 -7 7 312.85 19.96 8 1.49 3 -5 5 291.88 8.67 8 1.94 -2 -6 9 179.45 12.92 9 1.63 -2 -6 10 246.95 17.52 9 1.53 -1 -5 6 56.78 3.92 9 2.09 -1 -3 4 282.78 2.87 9 3.49 -1 -3 5 231.51 2.96 9 3.05 -2 -6 9 161.70 13.69 10 1.58 -2 -4 6 178.60 3.59 10 2.51 -1 -3 4 301.13 2.90 10 3.38 3 -5 -5 162.20 4.79 1 2.01 3 -5 -5 180.84 5.54 2 1.90 4 -6 -7 312.61 14.27 2 1.51 4 -6 -6 501.85 12.49 2 1.66 5 -9 -9 450.86 42.48 2 1.02 5 -9 -7 288.55 28.84 2 1.14 5 -5 -4 157.80 5.00 3 1.97 7 -9 -5 405.08 28.97 3 1.15 5 -5 -4 170.33 5.71 4 1.85 6 -6 -4 278.40 9.46 4 1.71 3 -3 -1 1010.46 3.85 5 3.11 4 -4 -1 138.42 2.65 5 2.49 6 -6 -2 640.53 14.03 5 1.55 4 -4 -1 143.96 2.97 6 2.34 3 -5 2 392.18 6.16 7 2.06 2 -4 2 165.38 2.61 8 2.62 3 -5 2 445.59 7.10 8 1.95 0 -6 5 110.44 7.25 9 1.72 1 -5 4 49.35 4.71 9 1.79 0 -6 5 113.71 8.34 10 1.62 2 -4 -2 631.08 3.53 1 2.61 3 -7 -2 307.51 13.03 1 1.26 2 -4 -2 696.49 3.62 2 2.58 2 -4 -1 126.93 1.95 2 2.33 3 -7 -2 287.95 12.90 2 1.28 4 -8 -2 189.77 18.24 2 1.17 2 -4 -1 118.98 1.79 3 2.39 2 -4 -1 119.97 1.89 4 2.33 2 -4 0 602.28 3.50 4 2.59 2 -6 1 70.85 5.49 5 1.68 2 -6 1 80.67 5.49 6 1.68 -2 -6 3 52.90 5.19 10 1.69 -3 3 -6 80.84 7.98 12 1.31 -2 2 -5 331.15 6.49 12 1.59 -2 2 -4 186.54 3.15 12 1.97 -2 2 -3 180.98 1.87 12 2.52 -1 1 -2 36.77 0.53 12 3.94 -3 7 -7 541.18 29.27 11 0.99 -2 4 -3 117.82 2.50 11 2.07 -3 5 -5 441.96 13.71 12 1.28 -2 4 -3 122.66 3.22 12 1.81 -4 4 -5 174.46 11.02 11 1.59 -2 2 -3 164.73 2.76 11 2.79 -4 2 -4 39.83 3.42 12 1.95 -4 4 -3 48.43 3.45 11 2.10 -4 4 -3 52.85 4.06 12 1.93 -4 4 -2 195.92 4.53 12 2.23 -3 3 -2 147.83 2.79 12 2.70 -5 3 -4 78.25 5.69 11 1.88 -4 2 -3 78.13 2.57 11 2.51 -3 1 -2 103.51 2.14 11 3.70 -8 2 -5 257.56 19.99 12 1.38 -3 1 -2 106.71 1.98 12 3.50 -7 5 -3 94.65 9.07 11 1.67 -6 4 -3 242.42 8.29 11 1.89 -5 3 -2 25.55 1.98 11 2.51 -5 3 -2 26.68 2.05 12 2.37 -4 2 -1 19.74 1.12 12 3.47 -5 1 -2 34.91 1.77 11 2.83 -9 1 -2 222.82 10.72 12 1.79 -7 1 -2 82.93 4.32 12 2.17 -7 3 -1 159.67 4.78 11 2.30 -6 2 -1 125.09 3.01 11 2.75 -4 2 -1 20.03 1.26 11 3.63 -9 3 -1 192.37 9.20 12 1.84 -6 2 -1 136.29 3.24 12 2.65 -10 6 0 162.54 12.00 11 1.59 -5 3 0 18.24 1.11 11 3.18 -10 4 1 241.63 10.53 12 1.82 -8 4 1 31.54 2.97 12 2.15 -7 3 1 152.70 3.52 12 2.60 -8 0 -1 44.45 2.01 11 2.25 -6 0 -1 11.76 0.73 11 2.90 -9 -1 -1 27.72 2.40 12 1.98 -8 0 -1 50.69 2.16 12 2.21 -10 2 0 219.19 6.25 11 1.92 -7 1 0 44.99 1.33 11 2.77 -5 1 0 53.51 1.14 11 3.83 -7 1 0 52.11 1.50 12 2.72 -10 4 1 259.37 6.45 11 1.87 -9 3 1 238.40 4.47 11 2.15 -7 3 1 147.57 2.17 11 2.66 -6 2 1 192.24 2.02 11 3.29 -14 4 3 147.08 11.18 12 1.44 -10 2 2 91.18 3.43 12 2.08 -8 2 2 164.85 2.35 12 2.58 -5 1 1 16.51 0.52 12 4.15 -9 -3 1 238.71 6.51 11 2.11 -8 -2 1 210.64 4.38 11 2.48 -9 -3 1 250.97 6.82 12 2.14 -6 -2 1 188.63 3.03 12 3.29 -9 -1 2 167.27 4.51 11 2.37 -12 -2 4 126.11 8.06 12 1.80 -14 0 5 326.81 18.16 11 1.55 -12 0 4 133.75 8.85 11 1.82 -11 1 4 54.78 4.59 11 1.97 -8 0 3 134.55 2.99 11 2.71 -6 0 2 28.47 1.33 11 3.64 -14 0 6 268.23 16.98 12 1.56 -12 0 5 124.02 7.80 12 1.82 -7 -3 2 64.99 2.22 11 2.65 -7 -3 2 64.94 2.29 12 2.74 -11 -3 4 361.12 11.01 11 1.84 -10 -2 4 292.96 8.19 11 2.07 -8 -2 3 19.83 1.64 11 2.55 -5 -1 2 222.88 2.64 11 4.14 -11 -3 5 297.38 10.76 12 1.86 -9 -3 4 54.98 3.43 12 2.21 -7 -3 3 441.28 5.06 12 2.70 -6 -2 3 43.45 1.58 12 3.24 -11 -1 6 228.08 10.56 11 1.81 -11 -1 6 239.98 9.52 12 1.87 -7 -1 4 201.60 3.67 12 2.86 -6 -4 2 343.58 4.13 11 2.55 -8 -6 3 58.67 4.35 12 1.87 -7 -5 3 387.09 6.25 12 2.17 -6 -4 2 301.75 4.26 12 2.69 -12 -6 6 557.80 26.20 11 1.38 -8 -4 4 97.34 4.78 11 2.07 -7 -3 3 456.44 5.09 11 2.58 -7 -3 4 82.62 2.92 11 2.38 -6 -2 3 45.97 1.60 11 3.09 -4 -2 2 336.58 2.72 11 4.14 -12 -6 6 594.08 23.97 12 1.46 -12 -6 7 284.07 20.61 12 1.39 -9 -5 5 126.82 7.32 12 1.81 -8 -4 4 114.49 4.42 12 2.19 -7 -3 4 83.85 2.56 12 2.52 -5 -1 3 106.30 2.09 11 3.68 -14 -4 10 378.06 34.95 12 1.20 -13 -3 9 332.09 26.95 12 1.35 -11 -3 8 226.93 15.55 12 1.52 -10 -10 4 381.94 29.87 11 1.09 -9 -7 4 97.65 9.63 11 1.48 -5 -5 2 478.01 6.23 11 2.19 -9 -9 5 298.26 20.43 12 1.23 -6 -6 3 88.60 4.02 12 1.90 -5 -5 3 67.72 2.58 12 2.17 -4 -4 2 112.42 2.02 12 2.85 -10 -6 6 164.07 14.19 11 1.42 -10 -6 7 160.83 15.16 12 1.42 -11 -3 8 241.86 19.19 11 1.42 -10 -4 8 207.80 18.26 11 1.33 -9 -3 7 161.18 11.52 11 1.58 -8 -2 6 100.24 6.25 11 1.92 -11 -5 9 376.31 28.82 12 1.25 -10 -4 8 197.32 15.79 12 1.45 -9 -3 8 155.30 12.83 12 1.48 -7 -3 6 152.93 6.02 12 1.90 -5 -5 3 68.11 3.15 11 1.96 -7 -9 5 284.66 21.22 12 1.11 -5 -7 3 478.45 11.50 12 1.51 -5 -5 4 154.94 5.88 11 1.64 -8 -8 8 596.07 40.52 12 0.95 -5 -5 4 143.49 4.63 12 1.86 -2 -2 2 40.95 0.76 12 3.79 -10 -4 10 411.87 37.44 11 0.99 -6 -2 6 578.13 11.30 11 1.70 -6 -2 6 559.66 10.24 12 1.89 -3 -1 3 7.94 0.62 12 3.79 -2 -4 1 94.55 1.88 11 2.07 -3 -7 2 220.77 10.54 12 1.18 -2 -4 1 92.24 1.63 12 2.42 -4 -6 4 1108.75 23.28 11 1.05 -2 -2 2 40.46 0.71 11 3.21 -6 -6 7 274.51 23.51 12 1.03 -6 -6 8 491.56 35.63 12 0.82 -5 -1 6 339.23 9.11 11 1.49 -4 -2 5 86.88 4.78 11 1.51 -5 -3 7 312.96 16.17 12 1.08 -5 -1 7 145.45 10.42 12 1.19 -4 -2 5 90.77 3.82 12 1.79 -1 -5 0 182.87 7.55 11 0.93 -1 -5 0 200.94 6.55 12 1.20 -2 -2 3 35.05 2.21 11 1.43 -2 -4 3 79.79 5.62 12 1.13 -2 -2 4 1831.63 20.50 12 0.85 -1 -1 2 114.82 1.49 12 1.69 -2 0 3 29.73 0.90 11 2.08 -3 -1 5 79.43 6.07 12 1.20 -3 1 5 72.10 5.69 12 1.15 -4 -4 -4 447.52 10.81 11 1.76 -4 -4 -3 51.94 3.43 11 2.02 -3 -3 -2 120.29 2.24 11 2.82 -2 -2 -2 198.40 2.12 11 3.52 -4 -4 -3 48.23 3.21 12 2.02 -4 -4 -2 175.08 3.69 12 2.34 -3 -3 -2 125.00 2.23 12 2.83 -7 -3 -3 113.69 7.41 11 1.83 -6 -2 -2 58.29 2.86 11 2.38 -4 -2 -1 19.03 0.99 11 3.55 -7 -3 -1 158.84 4.48 12 2.27 -5 -3 -1 173.19 2.91 12 2.81 -4 -2 -1 18.50 1.03 12 3.56 -9 -7 -1 166.90 14.61 11 1.44 -7 -5 0 39.08 3.47 11 2.03 -6 -4 0 272.63 4.10 11 2.45 -7 -7 0 173.64 8.94 12 1.68 -6 -6 0 245.85 6.58 12 1.96 -5 -5 0 145.97 3.26 12 2.35 -3 -3 0 36.89 1.03 12 3.91 -5 -9 -1 294.64 18.24 11 1.15 -4 -6 -1 161.34 5.39 11 1.79 -3 -5 -1 59.57 2.33 11 2.09 -5 -9 -1 275.89 17.26 12 1.24 -4 -8 -1 175.30 10.98 12 1.34 -4 -6 -1 149.74 4.71 12 1.89 -3 -5 -1 62.73 2.24 12 2.20 -3 -5 0 160.68 2.56 12 2.30 -3 -7 -7 427.93 39.42 11 0.93 -1 -3 -3 260.64 3.65 11 2.05 -1 -3 -2 21.83 0.82 11 2.45 -3 -7 -7 453.36 40.50 12 0.91 -1 -3 -3 301.05 3.92 12 2.02 -1 -3 -2 21.70 0.85 12 2.49 -2 -4 2 3862.12 18.63 14 2.97 -8 -8 8 2839.86 226.95 13 1.05 -2 -2 2 202.14 3.77 13 4.20 -6 -6 7 935.59 93.12 14 1.29 -5 -3 6 630.93 28.05 13 1.72 -5 -3 7 1132.14 40.70 13 1.71 -4 -2 5 186.56 17.20 13 2.10 -5 -3 7 1230.00 49.18 14 1.53 -2 -6 3 298.23 16.00 14 2.47 -4 -6 6 2236.73 71.59 13 1.99 -4 -6 6 2132.46 76.41 14 1.83 -3 -5 5 935.22 32.22 14 2.32 -4 -4 6 645.70 30.82 13 2.15 -5 -9 9 2171.66 211.21 13 1.43 -3 -7 6 1052.73 81.64 13 2.07 -2 -6 6 459.93 32.83 14 2.26 -3 -5 7 2154.08 67.06 13 2.17 -3 -5 7 2464.53 93.61 14 2.05 -3 -5 8 1381.79 68.82 14 1.88 -2 -4 5 203.41 14.38 14 2.84 -2 -4 6 1472.17 34.28 14 2.53 -1 -7 4 1223.86 32.74 13 2.55 0 -8 4 1046.05 60.56 14 2.27 -1 -9 8 1897.82 152.65 14 1.67 -1 -3 4 1802.16 26.52 13 3.96 -1 -5 6 554.65 27.15 14 2.50 0 -10 8 1507.43 96.91 13 1.63 0 -6 5 847.94 18.87 13 2.66 0 -4 3 47.22 3.40 13 4.19 1 -5 4 283.42 9.84 14 3.08 1 -7 9 914.68 68.43 14 1.65 1 -5 7 647.11 27.30 14 2.13 3 -5 2 2090.98 33.04 13 3.14 4 -6 2 365.79 18.02 13 2.56 5 -7 3 930.30 83.86 13 2.06 4 -6 2 337.15 17.83 14 2.60 5 -7 3 1002.52 79.15 14 2.10 3 -3 2 675.92 17.42 14 3.78 4 -4 3 328.37 17.19 14 2.74 5 -5 3 404.27 27.88 14 2.33 4 -4 5 706.55 37.79 14 2.21 5 -5 6 782.51 68.69 14 1.80 3 -3 1 855.75 16.73 13 4.10 5 -5 1 371.41 17.79 13 2.52 5 -5 1 376.79 18.39 14 2.61 3 -3 2 642.01 17.80 13 3.68 5 -5 3 313.22 28.54 13 2.26 6 -4 3 1122.60 48.18 14 2.12 7 -5 3 558.47 54.78 14 1.86 4 -2 3 332.60 16.65 14 2.81 6 -4 0 2193.88 46.41 13 2.28 7 -5 1 848.34 51.70 13 1.93 5 -3 0 121.83 9.52 14 2.93 6 -4 0 2184.91 41.84 14 2.42 4 -2 1 235.64 20.26 13 3.34 6 -2 1 568.14 22.98 14 2.37 7 -3 1 1016.87 71.69 14 2.07 3 -1 2 458.75 12.83 13 3.66 5 -1 2 183.17 14.03 14 2.53 7 -3 -1 836.16 42.32 13 1.89 6 -2 -1 1149.50 29.93 14 2.33 7 -3 -1 766.00 37.77 14 2.05 6 -2 0 325.80 20.36 13 2.24 5 -1 0 221.93 12.94 14 2.79 6 0 2 1716.72 58.13 13 1.83 4 0 1 243.42 11.89 14 3.05 6 0 2 1771.63 51.11 14 1.98 4 0 0 813.21 15.30 13 2.74 6 0 0 698.72 38.82 13 1.82 6 0 -1 1474.02 39.92 14 1.90 5 1 1 425.95 26.59 13 1.87 5 1 1 413.01 22.50 14 2.10 4 0 -1 1807.55 22.27 13 2.19 4 -2 -3 341.29 31.51 14 1.44 5 -3 -4 1503.17 119.86 14 1.08 2 0 -1 113.60 3.44 13 2.17 4 0 -2 6903.21 90.76 13 1.09 5 1 -2 2136.72 95.18 14 1.07 2 -8 -1 670.10 36.63 13 1.90 3 -9 -1 1049.37 99.68 13 1.76 3 -9 -1 1207.47 92.88 14 1.76 2 -8 2 344.05 26.04 13 2.39 2 -6 1 341.89 13.09 13 3.11 2 -6 1 375.67 13.58 14 3.09 3 -7 1 983.74 26.40 14 2.58 4 -8 1 636.75 38.38 14 2.19 5 -7 -1 1780.17 50.93 13 2.05 5 -7 0 609.14 52.63 13 2.17 4 -4 -2 498.04 23.29 13 2.37 4 -4 -2 584.97 20.75 14 2.52 5 -5 -3 353.46 28.10 14 1.79 6 -6 -3 462.19 43.34 14 1.68 2 -6 -2 508.18 26.61 13 1.85 2 -4 -2 3372.55 26.82 13 2.16 2 -6 -2 533.24 27.42 14 1.84 2 -4 -2 3738.96 27.48 14 2.21 ; _shelx_hkl_checksum 55952 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' 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 Cl Cl 0.4053(8) 0.000000 0.3063(9) 0.017(3) Uiso 1 2 d S . P . . Na1 Na 0.000000 0.000000 0.000000 0.018(9) Uiso 1 4 d S . P . . Na2 Na 0.000000 0.000000 0.500000 0.007(7) Uiso 1 4 d S . P . . O1 O 0.1057(18) 0.000000 0.2433(19) 0.019(5) Uiso 1 2 d S . P . . O2 O 0.8542(14) 0.141(2) 0.0073(18) 0.026(4) Uiso 1 1 d . . . . . O3 O 0.2391(16) 0.000000 0.6277(18) 0.021(5) Uiso 1 2 d S . P . . O4 O 0.9954(17) 0.148(2) 0.3485(16) 0.029(4) Uiso 1 1 d . . . . . O5 O 0.3464(16) 0.170(2) 0.5176(19) 0.031(3) Uiso 1 1 d . . . . . O6 O 0.7411(15) 0.245(2) 0.2486(16) 0.029(3) Uiso 1 1 d . . . . . O7 O 0.4810(18) 0.156(2) 0.1264(19) 0.029(4) Uiso 1 1 d . . . . . O8 O 0.305(2) 0.000000 0.916(3) 0.039(5) Uiso 1 2 d S . P . . D1A D 0.1984(17) 0.000000 0.2768(17) 0.035(5) Uiso 1 2 d S . P . . D1B D 0.079(2) 0.059(3) 0.281(2) 0.030(6) Uiso 0.5 1 d . . P . . D2A D 0.7969(12) 0.101(2) 0.0362(15) 0.056(4) Uiso 1 1 d . . . . . D2B D 0.8940(17) 0.206(3) 0.0622(19) 0.042(5) Uiso 0.88(2) 1 d . . P . . D2C D 0.803(7) 0.144(9) -0.091(10) 0.00(2) Uiso 0.12(2) 1 d . . P . . D3 D 0.2679(10) 0.0640(17) 0.5944(13) 0.042(4) Uiso 1 1 d . . . . . D4A D 1.048(2) 0.212(3) 0.392(2) 0.039(5) Uiso 0.86(3) 1 d . . P . . D4B D 1.036(3) 0.107(4) 0.299(3) 0.045(8) Uiso 0.5 1 d . . P . . D4C D 0.907(2) 0.183(3) 0.309(2) 0.048(7) Uiso 0.64(3) 1 d . . P . . D5A D 0.3002(15) 0.183(2) 0.423(2) 0.042(5) Uiso 0.86(3) 1 d . . P . . D5B D 0.4097(14) 0.107(2) 0.5225(16) 0.062(5) Uiso 1 1 d . . . . . D5C D 0.412(8) 0.224(13) 0.573(8) 0.008(19) Uiso 0.14(3) 1 d . . P . . D6A D 0.7233(14) 0.299(2) 0.1728(19) 0.046(5) Uiso 0.88(2) 1 d . . P . . D6B D 0.819(4) 0.207(5) 0.269(3) 0.035(11) Uiso 0.36(3) 1 d . . P . . D6C D 0.656(3) 0.208(3) 0.215(2) 0.038(6) Uiso 0.62(2) 1 d . . P . . D6D D 0.776(12) 0.27(2) 0.35(2) 0.08(4) Uiso 0.14(3) 1 d . . P . . D7A D 0.4615(10) 0.1146(18) 0.1913(14) 0.037(4) Uiso 1 1 d . . . . . D7B D 0.571(4) 0.180(6) 0.175(4) 0.042(11) Uiso 0.38(2) 1 d . . P . . D7C D 0.436(3) 0.113(5) 0.040(4) 0.054(8) Uiso 0.5 1 d . . P . . D7D D 0.441(10) 0.218(15) 0.105(9) 0.01(2) Uiso 0.12(2) 1 d . . P . . D8A D 0.2894(16) 0.000000 0.817(2) 0.047(5) Uiso 1 2 d S . P . . D8B D 0.374(3) 0.056(4) 0.960(4) 0.063(9) Uiso 0.5 1 d . . P . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cl Cl 0.0000 0.0000 'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4' Na Na 0.0000 0.0000 'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4' O O 0.0000 0.0000 'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4' D D 0.0000 0.0000 'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4' 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 Na1 O1 180.0 5 . ? O1 Na1 O2 93.4(5) 5 6_455 ? O1 Na1 O2 86.6(5) . 6_455 ? O1 Na1 O2 86.6(5) 5 2_655 ? O1 Na1 O2 93.4(5) . 2_655 ? O2 Na1 O2 180.0(9) 6_455 2_655 ? O1 Na1 O2 93.4(5) 5 1_455 ? O1 Na1 O2 86.6(5) . 1_455 ? O2 Na1 O2 89.3(10) 6_455 1_455 ? O2 Na1 O2 90.7(10) 2_655 1_455 ? O1 Na1 O2 86.6(5) 5 5_655 ? O1 Na1 O2 93.4(5) . 5_655 ? O2 Na1 O2 90.7(10) 6_455 5_655 ? O2 Na1 O2 89.3(10) 2_655 5_655 ? O2 Na1 O2 180.0(7) 1_455 5_655 ? O1 Na1 D2C 72(2) 5 6_455 ? O1 Na1 D2C 108(2) . 6_455 ? O2 Na1 D2C 21.0(18) 6_455 6_455 ? O2 Na1 D2C 159.0(18) 2_655 6_455 ? O2 Na1 D2C 90(2) 1_455 6_455 ? O2 Na1 D2C 90(2) 5_655 6_455 ? O1 Na1 D2C 108(2) 5 2_655 ? O1 Na1 D2C 72(2) . 2_655 ? O2 Na1 D2C 159.0(18) 6_455 2_655 ? O2 Na1 D2C 21.0(18) 2_655 2_655 ? O2 Na1 D2C 90(2) 1_455 2_655 ? O2 Na1 D2C 90(2) 5_655 2_655 ? D2C Na1 D2C 180(5) 6_455 2_655 ? O1 Na1 D2C 72(2) 5 1_455 ? O1 Na1 D2C 108(2) . 1_455 ? O2 Na1 D2C 90(2) 6_455 1_455 ? O2 Na1 D2C 90(2) 2_655 1_455 ? O2 Na1 D2C 21.0(18) 1_455 1_455 ? O2 Na1 D2C 159.0(18) 5_655 1_455 ? D2C Na1 D2C 82(4) 6_455 1_455 ? D2C Na1 D2C 98(4) 2_655 1_455 ? O1 Na1 D2C 108(2) 5 5_655 ? O1 Na1 D2C 72(2) . 5_655 ? O2 Na1 D2C 90(2) 6_455 5_655 ? O2 Na1 D2C 90(2) 2_655 5_655 ? O2 Na1 D2C 159.0(18) 1_455 5_655 ? O2 Na1 D2C 21.0(18) 5_655 5_655 ? D2C Na1 D2C 98(4) 6_455 5_655 ? D2C Na1 D2C 82(4) 2_655 5_655 ? D2C Na1 D2C 180(5) 1_455 5_655 ? O3 Na2 O3 180.0 5_556 . ? O3 Na2 O4 88.0(5) 5_556 6_455 ? O3 Na2 O4 92.0(5) . 6_455 ? O3 Na2 O4 92.0(5) 5_556 2_656 ? O3 Na2 O4 88.0(5) . 2_656 ? O4 Na2 O4 180.0 6_455 2_656 ? O3 Na2 O4 88.0(5) 5_556 1_455 ? O3 Na2 O4 92.0(5) . 1_455 ? O4 Na2 O4 94.5(10) 6_455 1_455 ? O4 Na2 O4 85.5(10) 2_656 1_455 ? O3 Na2 O4 92.0(5) 5_556 5_656 ? O3 Na2 O4 88.0(5) . 5_656 ? O4 Na2 O4 85.5(10) 6_455 5_656 ? O4 Na2 O4 94.5(10) 2_656 5_656 ? O4 Na2 O4 180.0 1_455 5_656 ? D1A O1 D1B 112(2) . 6 ? D1A O1 D1B 112(2) . . ? D1B O1 D1B 98(4) 6 . ? D1A O1 Na1 107.6(17) . . ? D1B O1 Na1 113.9(19) 6 . ? D1B O1 Na1 113.9(19) . . ? D2C O2 D2B 122(7) . . ? D2C O2 D2A 104(5) . . ? D2B O2 D2A 113(2) . . ? D2C O2 Na1 92(6) . 1_655 ? D2B O2 Na1 117.8(15) . 1_655 ? D2A O2 Na1 104(2) . 1_655 ? D3 O3 D3 104(3) 6 . ? D3 O3 Na2 106.4(14) 6 . ? D3 O3 Na2 106.4(14) . . ? D4A O4 D4C 98(3) . . ? D4A O4 D4B 109(3) . . ? D4C O4 D4B 129(3) . . ? D4A O4 Na2 116.6(16) . 1_655 ? D4C O4 Na2 107(2) . 1_655 ? D4B O4 Na2 99(3) . 1_655 ? D5A O5 D5C 116(6) . . ? D5A O5 D5B 100(2) . . ? D5C O5 D5B 99(6) . . ? D6B O6 D6C 123(5) . . ? D6B O6 D6D 93(9) . . ? D6C O6 D6D 108(8) . . ? D6B O6 D6A 107(3) . . ? D6C O6 D6A 103(2) . . ? D6D O6 D6A 124(10) . . ? D7D O7 D7B 101(8) . . ? D7D O7 D7C 103(7) . . ? D7B O7 D7C 128(4) . . ? D7D O7 D7A 111(5) . . ? D7B O7 D7A 109(3) . . ? D7C O7 D7A 104(4) . . ? D8B O8 D8B 88(5) . 6 ? D8B O8 D8A 101(3) . . ? D8B O8 D8A 101(3) 6 . ? O2 D2C Na1 67(5) . 1_655 ? D6B D4C O4 173(5) . . ? O6 D6B D4C 165(6) . . ? D7B D6C O6 173(4) . . ? D6C D7B O7 174(7) . . ? 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 Na1 O1 2.305(18) 5 ? Na1 O1 2.305(18) . ? Na1 O2 2.381(19) 6_455 ? Na1 O2 2.381(19) 2_655 ? Na1 O2 2.381(19) 1_455 ? Na1 O2 2.381(19) 5_655 ? Na1 D2C 2.59(9) 6_455 ? Na1 D2C 2.59(9) 2_655 ? Na1 D2C 2.59(9) 1_455 ? Na1 D2C 2.59(9) 5_655 ? Na2 O3 2.365(16) 5_556 ? Na2 O3 2.365(16) . ? Na2 O4 2.388(19) 6_455 ? Na2 O4 2.388(19) 2_656 ? Na2 O4 2.388(19) 1_455 ? Na2 O4 2.388(19) 5_656 ? O1 D1A 0.929(16) . ? O1 D1B 0.93(3) 6 ? O1 D1B 0.93(3) . ? O2 D2C 0.93(8) . ? O2 D2B 0.93(3) . ? O2 D2A 0.974(18) . ? O3 D3 0.962(16) 6 ? O3 D3 0.962(16) . ? O4 D4A 0.93(3) . ? O4 D4C 0.97(3) . ? O4 D4B 0.99(4) . ? O5 D5A 0.913(19) . ? O5 D5C 0.94(13) . ? O5 D5B 1.02(3) . ? O6 D6B 0.91(4) . ? O6 D6C 0.95(3) . ? O6 D6D 1.0(2) . ? O6 D6A 0.98(3) . ? O7 D7D 0.83(17) . ? O7 D7B 0.94(4) . ? O7 D7C 0.96(5) . ? O7 D7A 0.97(2) . ? O8 D8B 0.96(4) . ? O8 D8B 0.96(4) 6 ? O8 D8A 1.00(2) . ? D4C D6B 0.92(4) . ? D6B D4C 0.92(4) . ? D6C D7B 0.90(4) . ? D7B D6C 0.90(4) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag D2B O2 D2C Na1 125(3) . . . 1_655 ? D2A O2 D2C Na1 -106(3) . . . 1_655 ? D6C O6 D6B D4C -142(19) . . . . ? D6D O6 D6B D4C -28(24) . . . . ? D6A O6 D6B D4C 99(20) . . . . ? _cod_database_fobs_code 2312285