#------------------------------------------------------------------------------ #$Date: 2025-07-29 05:17:17 +0100 (Tue, 29 Jul 2025) $ #$Revision: 301394 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/05/3000591.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3000591 loop_ _publ_author_name 'Sasaki, Toshiyuki' 'Nakane, Takanori' 'Takimoto, Kazuyoshi' 'Ichiyanagi, Kouhei' 'Mori, Yuki' 'Baba, Seiki' 'Sakai, Naoki' 'Kurisu, Genji' 'Miyata, Mikiji' 'Uno, Takahiro' 'Itoh, Takahito' _publ_section_title ; Application of multiple small-wedge synchrotron crystallography for post-reaction structural characterization of a stimuli-responsive small-molecule crystal ; _journal_name_full 'Bulletin of the Chemical Society of Japan' _journal_paper_doi 10.1093/bulcsj/uoaf059 _journal_volume 98 _journal_year 2025 _chemical_formula_moiety 'Ca H O4 P' _chemical_formula_sum 'Ca H O4 P' _chemical_formula_weight 136.06 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2025-02-26 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _cell_angle_alpha 76.15 _cell_angle_beta 83.82 _cell_angle_gamma 88.42 _cell_formula_units_Z 4 _cell_length_a 6.618 _cell_length_b 6.892 _cell_length_c 6.980 _cell_measurement_reflns_used 4382 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.214090117250148 _cell_measurement_theta_min 2.9705078770521576 _cell_volume 307.313 _computing_cell_refinement 'dials.two_theta_refine (Waterman et al., 2016)' _computing_data_collection ; ZOO (Hirata et al., 2019) BSS (Ueno et al., 2005) SHIKA (Barty et al., 2014) KUMA (Hirata et al., 2016) ; _computing_data_reduction 'dials.scale (Beilsten-Edmands et al., 2020)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'EIGER2 16M XE' _diffrn_measurement_method 'Multiple small-wedge' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.700 _diffrn_reflns_av_R_equivalents 0.1781 _diffrn_reflns_av_unetI/netI 0.0854 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 14415 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 24.835 _diffrn_reflns_theta_max 27.801 _diffrn_reflns_theta_min 2.977 _exptl_absorpt_coefficient_mu 2.292 _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.940 _exptl_crystal_description plate _exptl_crystal_F_000 272 _refine_diff_density_max 0.741 _refine_diff_density_min -0.823 _refine_diff_density_rms 0.190 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.989 _refine_ls_hydrogen_treatment refU _refine_ls_matrix_type full _refine_ls_number_parameters 115 _refine_ls_number_reflns 1527 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.989 _refine_ls_R_factor_all 0.0586 _refine_ls_R_factor_gt 0.0471 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1077 _refine_ls_wR_factor_ref 0.1115 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1163 _reflns_number_total 1527 _reflns_threshold_expression 'I > 2\s(I)' _journal_article_reference uoaf059 _cod_data_source_file monetite.cif _cod_data_source_block monetite _cod_depositor_comments 'Releasing structure 3000591 into public domain as published material.' _cod_original_cell_volume 307.3 _cod_database_code 3000591 _shelx_shelxl_version_number 2018/3 _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. ; _olex2_refinement_description ; 1. Others Fixed Sof: H2(0.5) H3(0.5) 2.a Idealised tetrahedral OH refined as rotating group: O8(H8), O2(H2), O3(H3) ; _shelx_res_file ; TITL sulfate_a.res in P-1 sulfate.res created by SHELXL-2018/3 at 15:13:42 on 26-Feb-2025 REM Old TITL Sulfate in P-1 #2 REM SHELXT solution in P-1: R1 0.084, Rweak 0.005, Alpha 0.050 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: O4 S Ca CELL 0.7 6.6182 6.8924 6.9801 76.146 83.818 88.425 ZERR 4 0 0 0 0 0 0 LATT 1 SFAC Ca H O P DISP Ca 0.1994 0.2987 1240.5223 DISP H 0 0 0.6234 DISP O 0.0075 0.0059 31.3712 DISP P 0.088 0.0918 394.0833 UNIT 4 4 16 4 L.S. 10 PLAN 20 TEMP -173 CONF LIST 6 MORE -1 fmap 2 acta BOND $H REM REM REM WGHT 0.051200 FVAR 0.66192 CA6 1 1.069752 0.205270 0.773560 11.00000 0.02253 0.01904 = 0.02751 -0.00638 0.00201 0.00058 CA12 1 0.337556 0.676372 0.835094 11.00000 0.01604 0.02584 = 0.03087 -0.00304 -0.00328 0.00043 P7 4 0.880209 0.708234 0.778057 11.00000 0.01482 0.01834 = 0.02414 -0.00586 -0.00229 -0.00041 P1 4 0.556273 0.203351 0.707686 11.00000 0.01995 0.02177 = 0.02433 -0.00618 -0.00195 0.00288 O9 3 0.991385 0.853303 0.867378 11.00000 0.01952 0.01816 = 0.02490 -0.00527 -0.00390 -0.00035 O10 3 1.025382 0.539796 0.754278 11.00000 0.01742 0.02076 = 0.02942 -0.00800 -0.00211 0.00089 O4 3 0.662247 0.166452 0.514781 11.00000 0.02705 0.02175 = 0.02571 -0.00467 0.00177 0.00351 O8 3 0.833902 0.823183 0.562075 11.00000 0.01987 0.02181 = 0.02492 -0.00600 -0.00264 0.00135 AFIX 147 H8 2 0.770661 0.929353 0.567703 11.00000 0.06571 AFIX 0 O11 3 0.681345 0.638189 0.902722 11.00000 0.01495 0.02246 = 0.02875 -0.00595 0.00016 -0.00049 O2 3 0.430705 0.399733 0.664440 11.00000 0.02589 0.01963 = 0.02403 -0.00507 -0.00377 0.00430 AFIX 147 H2 2 0.469973 0.468448 0.550570 10.50000 0.02606 AFIX 0 O5 3 0.712567 0.215277 0.849004 11.00000 0.02567 0.03568 = 0.03583 -0.01608 -0.01412 0.01009 O3 3 0.398806 0.038206 0.801679 11.00000 0.02806 0.02297 = 0.03804 -0.00620 0.00676 -0.00271 AFIX 147 H3 2 0.406164 0.002654 0.924543 10.50000 0.02741 AFIX 0 HKLF 4 REM sulfate_a.res in P-1 REM wR2 = 0.1115, GooF = S = 0.989, Restrained GooF = 0.989 for all data REM R1 = 0.0471 for 1163 Fo > 4sig(Fo) and 0.0586 for all 1527 data REM 115 parameters refined using 0 restraints END WGHT 0.0512 0.0000 REM Highest difference peak 0.741, deepest hole -0.823, 1-sigma level 0.190 Q1 1 1.0000 1.0000 0.5000 10.50000 0.05 0.74 Q2 1 0.3161 0.5940 0.9662 11.00000 0.05 0.69 Q3 1 0.3633 0.7205 0.7002 11.00000 0.05 0.61 Q4 1 0.3200 0.0960 0.8628 11.00000 0.05 0.60 Q5 1 0.7482 0.7257 0.6995 11.00000 0.05 0.60 Q6 1 0.5877 0.7524 0.9843 11.00000 0.05 0.60 Q7 1 0.6309 0.7485 0.6758 11.00000 0.05 0.58 Q8 1 1.1342 0.9171 0.7951 11.00000 0.05 0.57 Q9 1 0.4873 0.0430 0.8646 11.00000 0.05 0.54 Q10 1 1.0637 0.8677 0.6978 11.00000 0.05 0.54 Q11 1 1.0268 0.3976 0.9676 11.00000 0.05 0.54 Q12 1 0.3637 0.3810 0.7573 11.00000 0.05 0.53 Q13 1 0.3493 0.7673 0.9470 11.00000 0.05 0.53 Q14 1 0.9336 0.9019 0.3796 11.00000 0.05 0.52 Q15 1 0.6050 0.2388 0.8033 11.00000 0.05 0.51 Q16 1 0.1363 0.6978 0.9259 11.00000 0.05 0.51 Q17 1 1.1189 0.6526 0.4865 11.00000 0.05 0.50 Q18 1 0.5487 0.1878 0.3543 11.00000 0.05 0.49 Q19 1 0.5113 0.3479 0.4884 11.00000 0.05 0.49 Q20 1 0.5000 0.0000 0.5000 10.50000 0.05 0.48 ; _shelx_res_checksum 69309 _shelx_hkl_file ; -8 -3 1 57.34 134.05 -8 -3 1 111.75 24.52 -8 -3 1 58.88 13.95 -8 -3 1 72.07 14.76 8 3 -1 61.58 6.33 8 3 -1 411.70 145.05 -8 -2 1 9.60 219.03 -8 -2 1 17.46 138.76 -8 -2 1 -0.70 15.72 -8 -2 1 16.99 32.86 -8 -2 1 1.79 7.29 8 2 -1 1.93 3.46 8 2 -1 2.29 42.47 8 2 -1 2.98 53.90 8 2 -1 1.32 7.37 -8 -2 2 37.75 64.89 -8 -2 2 37.78 10.04 -8 -2 2 9.84 186.79 -8 -2 2 26.87 9.06 -8 -2 2 23.37 10.66 8 2 -2 33.24 4.24 8 2 -2 57.33 28.99 -8 -1 1 135.55 122.83 -8 -1 1 176.66 34.35 -8 -1 1 152.88 25.41 -8 -1 1 604.84 172.53 -8 -1 1 370.70 133.32 8 1 -1 102.55 97.33 8 1 -1 197.35 87.57 8 1 -1 237.38 69.27 8 1 -1 190.48 323.79 8 1 -1 216.08 28.06 -8 -1 2 65.73 238.16 -8 -1 2 68.98 124.45 -8 -1 2 7.40 13.23 -8 -1 2 38.65 12.82 8 1 -2 1.23 2.79 8 1 -2 0.78 7.71 8 1 -2 95.02 38.24 -8 0 1 0.00 81.98 -8 0 1 14.87 38.55 -8 0 1 11.80 49.92 -8 0 1 32.27 44.09 -8 0 1 83.13 57.97 -8 0 1 110.58 269.64 8 0 -1 74.26 52.17 8 0 -1 16.40 96.38 8 0 -1 88.03 237.50 8 0 -1 15.99 8.86 8 0 -1 9.67 23.39 -8 0 2 94.74 116.05 -8 0 2 65.08 29.42 -8 0 2 50.51 15.81 8 0 -2 76.53 55.57 8 0 -2 48.04 5.82 8 0 -2 100.73 57.96 -8 1 1 175.05 42.55 -8 1 1 269.79 51.17 -8 1 1 120.61 7.43 8 -1 -1 194.79 61.23 8 -1 -1 104.97 16.73 8 -1 -1 31.48 547.81 8 -1 -1 180.26 145.43 8 -1 -1 132.25 16.34 8 -1 -1 166.67 25.50 -8 1 2 3.18 158.72 -8 1 2 3.47 38.10 -8 1 2 106.64 122.14 8 -1 -2 4.01 53.67 8 -1 -2 28.70 70.52 8 -1 -2 63.02 394.53 8 -1 -2 3.87 11.25 8 -1 -2 12.75 18.05 -8 2 1 206.12 37.66 -8 2 1 275.20 44.88 -8 2 1 169.00 73.44 -8 2 1 222.92 49.12 -8 2 1 828.17 712.03 8 -2 -1 263.09 26.43 8 -2 -1 265.74 166.66 -8 2 2 81.23 43.02 8 -2 -2 99.44 52.67 8 -2 -2 91.19 20.95 8 -2 -2 137.52 153.18 -8 3 1 81.53 43.24 -8 3 1 10.75 89.86 -8 3 1 82.97 32.68 -8 3 1 59.50 8.27 -8 3 1 48.82 4.15 -7 -4 1 0.43 16.78 -7 -4 1 22.70 100.35 -7 -4 1 -0.34 25.62 -7 -4 1 7.33 129.30 -7 -4 1 1.17 15.12 7 4 -1 1.60 16.67 7 4 -1 148.86 902.68 7 4 -1 1.15 28.21 7 4 -1 2.37 9.74 7 4 -1 2.86 17.32 7 4 -1 -42.94 494.06 7 4 -1 6.77 14.91 7 4 -1 -0.33 25.05 7 4 -1 4.61 23.22 7 4 -1 3.84 7.83 -7 -4 2 91.28 153.50 -7 -4 2 69.23 17.67 -7 -4 2 88.07 21.59 -7 -4 2 27.92 14.46 7 4 -2 72.14 5.78 7 4 -2 87.43 12.25 7 4 -2 107.57 22.92 7 4 -2 64.60 31.43 7 4 -2 84.44 65.26 7 4 -2 309.20 487.43 7 4 -2 91.36 26.24 7 4 -2 12.61 74.42 7 4 -2 88.36 34.01 7 4 -2 73.55 12.37 -7 -3 1 130.55 27.29 -7 -3 1 32.50 62.19 -7 -3 1 136.32 35.32 -7 -3 1 171.16 18.29 -7 -3 1 133.08 20.05 -7 -3 1 179.66 140.25 -7 -3 1 115.46 16.29 7 3 -1 138.50 8.94 7 3 -1 154.99 29.23 7 3 -1 149.57 55.03 7 3 -1 164.24 22.40 7 3 -1 172.41 28.49 7 3 -1 138.06 31.85 7 3 -1 181.50 189.27 7 3 -1 144.49 21.39 7 3 -1 -8.20 39.61 7 3 -1 162.26 34.80 7 3 -1 146.32 16.32 -7 -3 2 1.56 15.78 -7 -3 2 10.93 151.99 -7 -3 2 0.00 24.78 -7 -3 2 -43.47 274.17 -7 -3 2 -1.14 16.90 -7 -3 2 0.35 8.87 7 3 -2 0.50 2.31 7 3 -2 0.16 8.39 7 3 -2 0.44 35.76 7 3 -2 -0.59 10.52 7 3 -2 0.40 73.59 7 3 -2 0.73 17.03 7 3 -2 -0.34 20.33 7 3 -2 110.76 39.86 7 3 -2 -0.15 12.61 7 3 -2 0.42 25.85 7 3 -2 0.24 6.25 -7 -3 3 44.96 23.30 -7 -3 3 25.85 11.18 -7 -3 3 23.24 10.95 -7 -3 3 19.31 10.13 -7 -3 3 9.78 13.46 -7 -3 3 2.90 12.60 7 3 -3 17.96 27.13 7 3 -3 16.77 49.96 7 3 -3 21.12 18.79 7 3 -3 64.58 151.99 7 3 -3 25.85 18.00 7 3 -3 0.00 7.82 7 3 -3 37.79 79.50 -7 -2 1 55.82 45.36 -7 -2 1 106.65 106.70 -7 -2 1 58.30 18.89 -7 -2 1 71.62 13.11 -7 -2 1 61.44 14.30 -7 -2 1 110.43 163.39 -7 -2 1 65.12 13.53 -7 -2 1 65.00 16.08 7 2 -1 32.61 56.43 7 2 -1 44.85 42.03 7 2 -1 13.70 35.21 7 2 -1 109.94 81.92 7 2 -1 44.29 29.69 7 2 -1 56.80 11.85 7 2 -1 98.59 33.87 -7 -2 2 227.72 151.22 -7 -2 2 115.88 32.76 -7 -2 2 111.39 18.43 -7 -2 2 117.80 32.75 -7 -2 2 107.59 14.12 -7 -2 2 144.23 18.90 7 2 -2 101.56 7.18 7 2 -2 101.09 12.37 7 2 -2 120.36 51.46 7 2 -2 98.02 17.93 7 2 -2 150.46 53.26 7 2 -2 111.99 31.75 7 2 -2 137.99 32.82 7 2 -2 90.56 11.58 -7 -2 3 -0.48 15.62 -7 -2 3 1.03 219.74 -7 -2 3 -0.45 25.17 -7 -2 3 2.73 36.65 -7 -2 3 0.73 10.14 -7 -2 3 0.51 10.43 -7 -2 3 0.12 11.44 -7 -2 3 -0.40 7.66 -7 -2 3 -2.24 16.61 -7 -2 3 0.94 14.03 7 2 -3 -6.72 65.96 7 2 -3 -0.01 9.70 7 2 -3 -0.41 50.89 7 2 -3 4.55 42.18 7 2 -3 0.21 23.41 7 2 -3 1.31 32.42 7 2 -3 3.59 12.21 7 2 -3 -0.11 49.73 7 2 -3 -0.22 5.75 -7 -1 1 138.03 220.38 -7 -1 1 215.03 99.85 -7 -1 1 147.71 59.17 -7 -1 1 108.52 22.53 -7 -1 1 129.30 31.20 -7 -1 1 292.86 74.59 -7 -1 1 128.15 22.15 -7 -1 1 186.35 22.23 7 1 -1 119.03 8.25 7 1 -1 132.71 56.98 7 1 -1 77.20 54.49 7 1 -1 97.18 20.84 7 1 -1 148.46 42.11 -7 -1 2 34.20 38.77 -7 -1 2 34.62 9.81 -7 -1 2 26.16 27.77 -7 -1 2 26.12 13.89 -7 -1 2 38.60 16.81 -7 -1 2 32.48 9.38 -7 -1 2 43.14 47.12 -7 -1 2 23.49 8.99 -7 -1 2 29.04 15.07 7 1 -2 25.60 3.70 7 1 -2 25.76 8.52 7 1 -2 21.45 76.19 7 1 -2 24.44 29.07 7 1 -2 31.53 123.80 7 1 -2 17.54 25.78 7 1 -2 23.74 17.19 7 1 -2 32.03 26.09 -7 -1 3 204.64 204.73 -7 -1 3 170.56 36.34 -7 -1 3 162.06 18.69 -7 -1 3 180.25 24.80 -7 -1 3 126.55 14.72 -7 -1 3 169.69 19.81 -7 -1 3 146.62 20.05 7 1 -3 125.92 19.10 7 1 -3 354.85 80.74 7 1 -3 272.08 144.85 7 1 -3 312.72 68.18 7 1 -3 170.89 41.13 7 1 -3 114.51 765.37 7 1 -3 160.67 39.56 -7 -1 4 54.96 12.30 -7 -1 4 30.79 9.17 -7 -1 4 53.60 18.20 -7 -1 4 63.05 17.59 7 1 -4 68.79 16.02 7 1 -4 79.72 22.16 7 1 -4 63.24 34.02 7 1 -4 86.87 63.68 7 1 -4 79.32 36.41 7 1 -4 64.17 88.47 -7 0 1 45.55 118.62 -7 0 1 160.09 232.71 -7 0 1 63.34 25.40 -7 0 1 134.04 57.37 -7 0 1 43.42 4.39 7 0 -1 23.70 13.10 7 0 -1 71.87 52.96 7 0 -1 69.76 354.21 -7 0 2 75.58 207.74 -7 0 2 40.25 8.15 -7 0 2 43.81 28.07 -7 0 2 49.88 14.75 -7 0 2 44.78 11.56 -7 0 2 39.93 112.05 -7 0 2 50.30 14.91 7 0 -2 28.19 3.78 7 0 -2 37.75 57.01 7 0 -2 53.75 30.11 -7 0 3 149.62 63.17 -7 0 3 221.20 168.41 -7 0 3 208.88 27.89 -7 0 3 175.36 50.29 -7 0 3 161.27 35.44 -7 0 3 159.20 24.82 -7 0 3 155.83 18.03 -7 0 3 83.08 27.34 -7 0 3 142.62 17.84 7 0 -3 141.40 20.08 7 0 -3 305.70 52.87 7 0 -3 1.44 118.12 7 0 -3 64.07 41.44 7 0 -3 177.52 35.31 -7 0 4 6.35 20.80 -7 0 4 6.59 47.22 -7 0 4 18.62 26.66 -7 0 4 18.02 10.03 -7 0 4 15.44 14.60 -7 0 4 19.91 14.86 7 0 -4 17.87 10.07 7 0 -4 15.70 49.03 7 0 -4 41.35 132.54 7 0 -4 321.80 156.17 7 0 -4 28.56 37.55 -7 1 1 59.64 107.77 -7 1 1 49.90 43.39 -7 1 1 66.09 27.66 -7 1 1 40.69 19.51 -7 1 1 86.96 191.21 -7 1 1 54.43 38.73 -7 1 1 107.07 74.15 -7 1 1 47.69 4.59 7 -1 -1 54.07 47.27 7 -1 -1 52.69 16.53 7 -1 -1 35.93 54.55 7 -1 -1 158.86 217.98 7 -1 -1 50.42 24.45 -7 1 2 209.48 113.69 -7 1 2 110.01 17.15 -7 1 2 113.42 27.71 -7 1 2 191.01 234.93 -7 1 2 143.23 19.61 7 -1 -2 117.54 18.00 7 -1 -2 125.17 14.61 7 -1 -2 134.58 31.80 -7 1 3 38.87 166.35 -7 1 3 4.97 8.49 -7 1 3 9.17 31.28 -7 1 3 14.13 48.30 -7 1 3 5.55 11.18 -7 1 3 6.90 9.10 -7 1 3 6.69 8.28 -7 1 3 1.86 54.08 -7 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270.64 60.24 4 1 -2 297.95 49.37 4 1 -2 207.23 203.03 4 1 -2 269.65 23.72 4 1 -2 290.87 42.75 4 1 -2 328.60 85.00 4 1 -2 257.00 32.78 4 1 -2 191.68 98.14 4 1 -2 277.97 17.25 4 1 -2 261.26 19.46 4 1 -2 227.24 12.66 -4 -1 3 46.47 11.11 -4 -1 3 51.64 15.77 -4 -1 3 48.12 7.75 4 1 -3 67.79 22.13 4 1 -3 67.95 44.09 4 1 -3 55.00 22.19 4 1 -3 62.30 27.65 4 1 -3 42.04 20.64 4 1 -3 58.98 8.63 4 1 -3 45.08 4.72 -4 -1 4 186.07 19.44 -4 -1 4 184.64 60.10 -4 -1 4 233.49 33.10 -4 -1 4 233.24 26.52 -4 -1 4 168.81 15.74 4 1 -4 239.43 49.38 4 1 -4 254.09 47.76 4 1 -4 307.48 56.04 4 1 -4 228.87 20.58 4 1 -4 301.89 46.53 4 1 -4 237.56 20.12 4 1 -4 250.64 13.33 -4 -1 5 1.89 14.24 -4 -1 5 -0.69 18.75 -4 -1 5 0.79 13.07 4 1 -5 1.08 21.84 4 1 -5 0.67 23.25 4 1 -5 -0.32 12.96 4 1 -5 -2.43 29.26 4 1 -5 0.61 6.52 -4 -1 6 93.62 17.79 -4 -1 6 118.67 54.49 4 1 -6 79.23 22.94 4 1 -6 22.79 53.78 4 1 -6 80.41 24.43 4 1 -6 83.48 11.16 4 1 -6 95.06 6.52 -4 -1 7 16.27 14.75 -4 -1 7 21.14 62.02 -4 -1 7 17.53 2.51 4 1 -7 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36.71 7.80 0 -6 -5 40.83 5.08 0 -6 -5 36.28 10.38 0 -6 -5 39.68 97.79 0 -6 -5 7.74 11.69 0 -6 -5 41.72 24.37 0 -6 -5 23.78 36.06 0 6 6 52.24 44.96 0 6 6 47.43 6.57 0 6 6 57.73 28.17 0 6 6 57.52 14.02 0 6 6 23.14 241.04 0 6 6 15.64 11.74 0 6 6 51.34 7.17 0 6 6 87.14 22.17 0 6 6 48.76 18.18 0 6 6 45.67 10.16 0 -6 -6 59.51 6.61 0 -6 -6 56.79 21.21 0 -6 -6 120.52 267.46 0 -6 -6 45.13 18.04 0 -6 -6 29.83 4.29 0 -6 -6 46.05 19.26 0 -6 -6 37.63 17.42 0 -6 -6 51.41 12.51 0 6 7 3.98 8.20 0 6 7 2.11 61.20 0 6 7 2.00 7.56 0 6 7 -0.32 30.50 0 6 7 4.03 4.68 0 6 7 15.14 9.93 0 6 7 3.44 17.88 0 -6 -7 10.11 78.81 0 -6 -7 0.90 23.11 0 -6 -7 3.81 28.44 0 -6 -7 3.54 14.01 0 -6 -7 -0.15 104.01 0 6 8 7.70 11.96 0 6 8 13.91 7.40 0 6 8 5.79 7.44 0 -6 -8 14.99 39.14 0 -6 -8 0.47 45.89 0 -6 -8 13.46 25.19 0 -6 -8 8.14 15.64 0 7 0 34.82 4.68 0 7 0 38.81 10.98 0 7 0 38.36 28.61 0 -7 0 33.55 14.12 0 -7 0 38.51 7.70 0 -7 0 38.42 280.49 0 -7 0 35.92 8.11 0 7 1 41.92 5.89 0 7 1 24.28 19.79 0 7 1 52.18 197.64 0 7 1 26.88 23.13 0 7 1 24.53 16.92 0 7 1 42.14 26.40 0 -7 -1 17.49 9.10 0 -7 -1 20.69 14.21 0 -7 -1 33.55 12.17 0 -7 -1 23.87 5.46 0 -7 -1 37.88 16.12 0 -7 -1 23.27 7.06 0 7 2 13.78 41.30 0 7 2 24.42 104.07 0 7 2 14.84 13.72 0 -7 -2 6.20 12.20 0 -7 -2 10.71 4.33 0 -7 -2 5.30 9.38 0 7 3 60.48 397.31 0 7 3 50.73 171.35 0 7 3 37.48 12.51 0 7 3 40.94 11.56 0 7 3 40.24 3.58 0 -7 -3 43.96 17.43 0 -7 -3 35.93 10.62 0 -7 -3 22.12 39.27 0 -7 -3 32.41 12.44 0 -7 -3 89.92 16.89 0 7 4 14.53 13.61 0 7 4 5.23 42.77 0 7 4 15.97 44.02 0 7 4 10.90 49.32 0 7 4 9.67 10.05 0 -7 -4 13.18 18.37 0 -7 -4 6.15 47.06 0 -7 -4 14.37 23.61 0 -7 -4 6.53 8.99 0 7 5 64.45 35.82 0 7 5 57.90 19.89 0 7 5 77.37 25.23 0 7 5 91.37 95.71 0 7 5 65.55 8.77 0 -7 -5 66.68 5.92 0 -7 -5 68.74 15.93 0 -7 -5 93.74 47.18 0 -7 -5 50.06 26.28 0 -7 -5 51.09 23.76 0 7 6 -0.55 46.59 0 7 6 3.16 4.35 0 7 6 4.16 40.08 0 7 6 3.39 4.33 0 7 6 32.57 287.96 0 7 6 5.04 17.09 0 -7 -6 3.17 2.98 0 -7 -6 1.42 8.96 0 -7 -6 12.28 143.17 0 -7 -6 6.50 32.36 0 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60.25 7 1 4 102.08 15.14 7 1 4 100.60 22.25 7 1 4 159.03 23.28 -7 -1 -4 87.65 12.79 -7 -1 -4 85.88 21.24 -7 -1 -4 115.72 32.11 -7 -1 -4 50.53 55.40 -7 -1 -4 277.38 48.62 -7 -1 -4 121.01 49.33 -7 -1 -4 89.78 32.21 -7 -1 -4 97.11 14.18 -7 -1 -4 83.64 9.15 7 1 5 57.87 20.41 7 1 5 -21.70 127.96 7 1 5 62.25 29.17 7 1 5 43.49 16.22 7 1 5 44.76 82.82 -7 -1 -5 51.49 5.23 -7 -1 -5 56.70 16.97 -7 -1 -5 36.38 13.07 -7 -1 -5 64.47 26.97 -7 -1 -5 -10.34 136.41 -7 -1 -5 46.27 29.95 -7 -1 -5 52.86 26.87 -7 -1 -5 65.39 13.25 7 1 6 7.60 9.25 7 1 6 1.51 12.63 -7 -1 -6 1.91 3.28 -7 -1 -6 46.19 144.84 -7 -1 -6 29.68 54.82 -7 -1 -6 1.91 11.19 -7 -1 -6 1.87 30.69 -7 -1 -6 0.35 10.31 7 2 0 9.20 43.35 7 2 0 4.97 223.49 7 2 0 -31.62 300.52 7 2 0 4.88 30.11 7 2 0 6.93 108.99 7 2 0 0.51 7.81 -7 -2 0 1.45 199.21 -7 -2 0 8.63 98.53 -7 -2 0 3.78 13.57 -7 -2 0 8.96 31.02 -7 -2 0 2.45 20.01 -7 -2 0 9.07 97.21 -7 -2 0 5.38 9.25 -7 -2 0 7.40 11.04 7 2 1 127.13 97.62 7 2 1 68.88 15.05 7 2 1 71.83 9.04 -7 -2 -1 92.53 41.90 -7 -2 -1 74.59 34.51 -7 -2 -1 91.83 25.81 -7 -2 -1 48.27 23.10 -7 -2 -1 21.46 359.16 -7 -2 -1 66.94 25.96 -7 -2 -1 62.07 12.56 -7 -2 -1 67.74 36.22 -7 -2 -1 66.59 12.30 7 2 2 50.12 11.57 7 2 2 54.70 10.84 7 2 2 44.54 14.68 7 2 2 64.73 9.24 7 2 2 35.93 9.31 -7 -2 -2 81.18 41.50 -7 -2 -2 34.37 62.87 -7 -2 -2 53.80 56.03 -7 -2 -2 67.61 14.61 -7 -2 -2 49.26 9.34 -7 -2 -2 52.29 42.59 -7 -2 -2 60.67 22.41 -7 -2 -2 58.36 5.07 7 2 3 9.55 3.80 7 2 3 7.72 9.41 7 2 3 1.36 26.75 7 2 3 5.06 3.45 7 2 3 2.12 54.41 7 2 3 1.25 5.99 7 2 3 5.62 10.93 -7 -2 -3 6.77 38.29 -7 -2 -3 -3.07 62.44 -7 -2 -3 7.11 13.25 -7 -2 -3 4.36 35.11 -7 -2 -3 8.87 2.78 7 2 4 142.22 157.53 7 2 4 174.80 19.38 7 2 4 177.39 19.14 7 2 4 178.87 21.57 -7 -2 -4 165.69 23.86 -7 -2 -4 38.33 303.88 -7 -2 -4 298.93 195.45 -7 -2 -4 173.00 10.20 7 2 5 133.21 174.42 7 2 5 10.52 78.37 7 2 5 0.69 23.61 7 2 5 42.35 18.43 7 2 5 12.25 14.10 7 2 5 3.40 18.33 7 2 5 9.10 22.83 -7 -2 -5 5.58 2.94 -7 -2 -5 10.85 7.34 -7 -2 -5 1.66 25.40 -7 -2 -5 28.00 40.80 -7 -2 -5 4.33 24.62 -7 -2 -5 4.76 8.36 7 2 6 40.07 47.88 7 2 6 58.54 27.43 7 2 6 43.31 26.84 7 2 6 70.72 116.76 7 2 6 105.80 17.85 -7 -2 -6 46.38 4.94 -7 -2 -6 62.42 18.41 -7 -2 -6 56.16 14.55 -7 -2 -6 49.02 26.29 -7 -2 -6 64.26 12.12 7 3 0 54.13 6.23 7 3 0 60.24 20.10 7 3 0 49.27 26.59 7 3 0 82.67 212.27 7 3 0 53.96 11.10 -7 -3 0 45.50 110.44 -7 -3 0 84.01 33.25 -7 -3 0 89.99 40.66 -7 -3 0 58.74 41.40 -7 -3 0 9.52 17.36 7 3 1 43.18 90.62 7 3 1 64.19 27.86 7 3 1 36.31 28.75 7 3 1 45.54 8.68 7 3 1 129.94 239.33 -7 -3 -1 34.38 15.11 -7 -3 -1 44.06 27.11 -7 -3 -1 43.78 38.05 -7 -3 -1 55.26 32.43 -7 -3 -1 46.22 12.84 7 3 2 163.68 162.71 7 3 2 54.43 20.12 7 3 2 10.39 8.96 7 3 2 55.65 129.76 7 3 2 12.20 7.86 7 3 2 12.01 4.89 7 3 2 74.14 185.16 7 3 2 18.45 53.56 7 3 2 9.29 47.38 -7 -3 -2 36.59 38.15 -7 -3 -2 10.98 14.41 -7 -3 -2 43.44 32.38 -7 -3 -2 97.53 244.59 -7 -3 -2 11.07 11.33 -7 -3 -2 4.73 32.83 -7 -3 -2 12.62 9.93 7 3 3 7.36 11.16 7 3 3 19.92 9.73 7 3 3 15.30 13.39 7 3 3 11.46 9.40 7 3 3 26.28 129.13 7 3 3 -5.38 32.34 7 3 3 20.72 47.37 -7 -3 -3 12.18 23.61 -7 -3 -3 17.47 56.74 -7 -3 -3 16.47 12.79 -7 -3 -3 25.93 127.54 -7 -3 -3 12.62 20.84 -7 -3 -3 8.52 28.36 -7 -3 -3 12.77 2.80 7 3 4 -25.06 568.55 7 3 4 1.15 3.26 7 3 4 1.02 8.93 7 3 4 0.41 3.50 7 3 4 -1.41 16.14 -7 -3 -4 4.23 39.30 -7 -3 -4 0.93 38.29 -7 -3 -4 0.65 46.55 -7 -3 -4 3.36 25.28 -7 -3 -4 21.38 50.31 -7 -3 -4 0.74 1.70 7 3 5 32.96 171.18 7 3 5 49.60 27.72 7 3 5 38.19 16.22 7 3 5 41.82 11.20 -7 -3 -5 31.01 11.90 -7 -3 -5 40.43 12.75 -7 -3 -5 89.01 79.08 -7 -3 -5 73.69 56.57 -7 -3 -5 104.36 297.06 -7 -3 -5 43.60 4.19 7 3 6 129.24 412.36 7 3 6 -1.92 22.45 7 3 6 1.13 14.47 7 3 6 6.96 77.60 7 3 6 -0.50 15.80 -7 -3 -6 0.36 2.63 -7 -3 -6 -0.15 6.20 -7 -3 -6 -1.99 57.39 -7 -3 -6 -0.15 28.44 -7 -3 -6 0.32 1.96 7 4 0 42.94 5.54 7 4 0 7.54 26.81 7 4 0 36.90 21.61 7 4 0 211.25 507.61 7 4 0 41.46 15.40 7 4 0 -0.15 14.69 7 4 0 33.62 10.01 -7 -4 0 19.60 26.74 -7 -4 0 19.15 95.91 -7 -4 0 27.28 40.12 -7 -4 0 39.32 22.34 -7 -4 0 36.67 11.19 -7 -4 0 18.16 11.40 7 4 1 53.89 59.68 7 4 1 67.99 21.44 7 4 1 50.85 25.27 7 4 1 86.54 16.45 7 4 1 80.05 25.34 -7 -4 -1 47.61 199.27 -7 -4 -1 67.86 51.33 -7 -4 -1 73.18 22.77 -7 -4 -1 62.56 11.91 7 4 2 7.79 19.79 7 4 2 8.81 17.98 7 4 2 7.34 24.37 7 4 2 61.82 441.26 7 4 2 9.32 8.28 7 4 2 0.74 14.61 -7 -4 -2 34.17 26.17 -7 -4 -2 9.47 19.17 -7 -4 -2 10.37 26.65 -7 -4 -2 7.32 20.86 -7 -4 -2 4.25 9.05 7 4 3 20.92 51.65 7 4 3 55.76 12.59 7 4 3 69.35 12.76 7 4 3 64.89 42.38 7 4 3 78.72 13.39 7 4 3 62.91 34.66 7 4 3 72.46 7.95 7 4 3 331.47 462.46 -7 -4 -3 64.96 35.70 -7 -4 -3 58.70 18.58 -7 -4 -3 41.51 55.60 -7 -4 -3 47.10 79.32 -7 -4 -3 74.13 14.82 -7 -4 -3 0.00 19.14 -7 -4 -3 96.06 15.66 7 4 4 106.05 14.48 7 4 4 61.84 12.96 7 4 4 70.43 16.60 7 4 4 63.30 13.26 7 4 4 71.07 13.03 7 4 4 573.04 544.70 7 4 4 71.14 15.14 7 4 4 66.32 15.39 -7 -4 -4 69.16 34.15 -7 -4 -4 11.90 78.10 -7 -4 -4 95.97 74.43 -7 -4 -4 44.69 17.15 -7 -4 -4 322.89 490.50 -7 -4 -4 88.78 41.66 -7 -4 -4 39.48 104.27 -7 -4 -4 56.19 25.52 -7 -4 -4 110.52 17.81 -7 -4 -4 54.97 4.70 7 4 5 98.38 17.99 7 4 5 157.22 207.13 7 4 5 106.83 9.31 7 4 5 97.86 34.43 7 4 5 136.24 22.03 7 4 5 134.88 21.84 -7 -4 -5 137.01 50.91 -7 -4 -5 104.35 17.84 -7 -4 -5 138.75 49.82 -7 -4 -5 90.19 21.91 7 5 0 6.33 11.41 7 5 0 7.58 56.64 7 5 0 136.37 807.06 7 5 0 6.29 14.28 7 5 0 0.17 32.52 7 5 0 4.27 8.99 -7 -5 0 5.94 16.86 -7 -5 0 5.31 54.87 -7 -5 0 0.62 10.41 7 5 1 142.34 29.50 7 5 1 103.58 24.01 7 5 1 737.67 915.19 7 5 1 135.70 21.08 -7 -5 -1 187.56 95.25 -7 -5 -1 259.93 122.49 -7 -5 -1 108.57 15.31 7 5 2 6.66 17.92 7 5 2 8.47 21.35 7 5 2 233.94 879.38 7 5 2 28.38 48.26 7 5 2 -1.66 53.04 -7 -5 -2 3.91 1.61 -7 -5 -2 12.93 27.23 7 5 3 209.22 81.69 7 5 3 138.05 26.83 7 5 3 112.89 30.78 7 5 3 129.27 11.28 7 5 3 1010.65 957.47 7 5 3 206.51 25.32 -7 -5 -3 321.78 88.76 -7 -5 -3 95.81 28.82 -7 -5 -3 128.00 32.61 -7 -5 -3 101.76 16.10 7 5 4 14.24 15.32 7 5 4 0.22 7.17 7 5 4 13.61 31.47 7 5 4 -3.34 29.42 7 5 4 0.31 2.89 7 5 4 -99.67 793.42 7 5 4 1.93 9.07 7 5 4 0.34 23.28 -7 -5 -4 -2.74 20.69 -7 -5 -4 2.43 14.76 8 -3 0 42.31 12.53 -8 3 0 60.23 14.53 -8 3 0 59.43 31.09 -8 3 0 96.71 137.24 -8 3 0 62.20 23.39 -8 3 0 212.81 75.79 -8 3 0 251.58 892.13 -8 3 0 53.88 10.33 8 -3 1 113.71 47.94 8 -3 1 151.26 12.09 -8 3 -1 52.60 139.16 -8 3 -1 725.97 1327.73 -8 3 -1 131.78 28.70 -8 3 -1 108.23 26.13 -8 3 -1 134.02 25.61 -8 3 -1 199.36 882.82 -8 3 -1 98.67 26.41 8 -3 2 196.78 27.46 8 -3 2 189.88 41.09 8 -3 2 104.43 14.63 -8 3 -2 80.71 41.82 -8 3 -2 166.49 349.20 -8 3 -2 111.27 7.61 -8 3 -2 517.60 1082.75 8 -2 0 15.70 7.27 8 -2 0 1.57 4.76 -8 2 0 27.85 72.10 -8 2 0 28.63 29.75 -8 2 0 25.93 29.55 -8 2 0 24.63 18.24 -8 2 0 82.94 663.12 -8 2 0 25.82 6.46 -8 2 0 22.94 3.30 8 -2 1 33.23 5.92 -8 2 -1 34.09 15.94 -8 2 -1 134.76 98.30 -8 2 -1 35.67 27.47 -8 2 -1 56.45 857.65 -8 2 -1 23.97 22.48 -8 2 -1 104.51 489.47 -8 2 -1 110.51 132.58 -8 2 -1 30.72 21.91 -8 2 -1 101.23 618.37 -8 2 -1 46.13 48.90 -8 2 -1 27.77 8.24 8 -2 2 82.79 34.42 8 -2 2 65.56 20.34 8 -2 2 47.16 50.24 8 -2 2 80.72 16.10 8 -2 2 158.69 22.13 -8 2 -2 74.17 8.97 -8 2 -2 196.26 67.25 -8 2 -2 86.93 72.12 -8 2 -2 97.08 26.07 -8 2 -2 149.12 48.68 -8 2 -2 170.70 493.19 -8 2 -2 96.42 26.75 8 -2 3 13.16 26.88 8 -2 3 8.70 26.71 8 -2 3 16.35 10.19 8 -2 3 3.74 9.73 8 -2 3 38.00 17.24 8 -2 3 4.88 37.07 -8 2 -3 11.62 3.52 -8 2 -3 14.05 18.16 -8 2 -3 17.90 37.77 -8 2 -3 9.41 14.56 -8 2 -3 12.80 9.64 8 -1 0 21.27 50.02 8 -1 0 17.59 10.60 8 -1 0 15.92 14.08 8 -1 0 7.02 5.05 -8 1 0 28.96 24.90 -8 1 0 16.09 29.10 -8 1 0 19.50 17.32 -8 1 0 3.12 23.53 -8 1 0 15.96 2.64 8 -1 1 179.21 30.44 8 -1 1 132.85 23.93 8 -1 1 183.13 13.22 -8 1 -1 149.13 78.77 -8 1 -1 207.25 36.79 -8 1 -1 154.52 31.09 -8 1 -1 338.98 397.48 -8 1 -1 186.72 34.78 -8 1 -1 197.23 53.57 -8 1 -1 189.57 31.82 -8 1 -1 182.77 15.04 -8 1 -1 162.96 9.62 8 -1 2 50.91 32.36 8 -1 2 16.34 29.48 8 -1 2 20.88 25.22 -8 1 -2 35.94 16.23 -8 1 -2 43.37 29.17 -8 1 -2 134.97 67.98 -8 1 -2 45.26 35.78 -8 1 -2 39.63 55.99 -8 1 -2 26.86 8.10 8 -1 3 211.65 40.07 8 -1 3 110.22 36.73 8 -1 3 201.84 20.40 8 -1 3 130.60 36.41 -8 1 -3 208.69 13.06 -8 1 -3 264.60 58.90 -8 1 -3 619.07 1454.64 -8 1 -3 175.39 19.68 -8 1 -3 217.23 37.01 -8 1 -3 193.69 132.82 -8 1 -3 133.59 15.06 8 -1 4 67.30 29.57 8 -1 4 68.10 18.49 8 -1 4 93.10 17.51 -8 1 -4 77.57 22.16 -8 1 -4 78.27 14.85 8 0 0 65.32 55.59 8 0 0 60.54 13.84 8 0 0 70.18 134.48 8 0 0 62.02 26.94 8 0 0 54.41 31.38 -8 0 0 58.99 43.77 -8 0 0 282.31 2225.67 -8 0 0 79.42 34.59 -8 0 0 92.55 42.99 -8 0 0 53.31 4.65 8 0 1 0.00 43.96 8 0 1 3.23 49.86 8 0 1 2.29 9.38 8 0 1 123.71 34.06 8 0 1 2.30 4.23 -8 0 -1 4.98 35.44 -8 0 -1 2.82 19.69 -8 0 -1 31.96 264.93 -8 0 -1 -0.40 20.04 -8 0 -1 2.83 30.47 -8 0 -1 2.36 15.92 -8 0 -1 46.12 189.40 -8 0 -1 1.48 1.92 8 0 2 11.93 39.51 8 0 2 16.20 67.18 8 0 2 36.58 38.95 8 0 2 14.63 33.91 8 0 2 15.25 8.29 -8 0 -2 12.84 4.05 -8 0 -2 5.37 57.61 -8 0 -2 14.52 23.92 -8 0 -2 20.22 45.65 -8 0 -2 6.35 129.22 -8 0 -2 17.75 24.96 -8 0 -2 11.16 9.88 -8 0 -2 11.91 2.72 8 0 3 38.12 67.90 8 0 3 51.81 31.82 8 0 3 34.29 29.69 8 0 3 42.41 11.70 8 0 3 11.34 30.64 -8 0 -3 30.30 13.96 -8 0 -3 43.44 27.49 -8 0 -3 40.61 12.78 -8 0 -3 3.16 33.17 -8 0 -3 16.75 46.23 -8 0 -3 40.68 465.31 -8 0 -3 35.83 6.79 8 0 4 49.62 26.35 8 0 4 43.73 11.07 8 0 4 54.69 13.97 8 0 4 102.53 19.22 8 0 4 53.86 14.62 -8 0 -4 34.35 38.15 -8 0 -4 47.94 53.27 -8 0 -4 47.63 11.15 -8 0 -4 54.12 9.73 8 1 0 20.67 5.01 8 1 0 47.41 51.87 8 1 0 46.29 130.09 8 1 0 24.81 8.85 -8 -1 0 34.07 25.88 -8 -1 0 16.03 25.14 -8 -1 0 -10.08 111.22 -8 -1 0 -15.86 236.86 -8 -1 0 23.92 20.05 8 1 1 82.39 46.64 8 1 1 97.62 16.47 8 1 1 88.66 14.67 8 1 1 97.68 9.84 -8 -1 -1 104.46 47.70 -8 -1 -1 37.14 59.30 -8 -1 -1 86.08 29.71 -8 -1 -1 97.75 28.94 -8 -1 -1 80.52 33.96 -8 -1 -1 104.10 22.84 -8 -1 -1 84.25 5.97 8 1 2 7.78 36.29 8 1 2 16.39 14.03 8 1 2 15.66 5.03 -8 -1 -2 12.35 39.73 -8 -1 -2 11.49 3.20 -8 -1 -2 8.87 49.13 -8 -1 -2 17.79 19.91 -8 -1 -2 13.66 2.54 8 1 3 137.67 45.34 8 1 3 178.84 53.16 8 1 3 322.10 49.15 8 1 3 134.57 45.35 8 1 3 530.84 121.23 -8 -1 -3 192.11 38.42 -8 -1 -3 196.69 54.70 -8 -1 -3 176.95 19.97 -8 -1 -3 400.57 67.02 -8 -1 -3 171.21 9.89 8 1 4 6.16 38.78 8 1 4 17.27 27.77 8 1 4 6.29 8.67 8 1 4 11.92 8.60 8 1 4 11.01 11.24 -8 -1 -4 1.32 11.12 -8 -1 -4 8.61 12.28 -8 -1 -4 17.72 328.52 -8 -1 -4 -1.54 96.03 8 2 0 24.56 40.44 8 2 0 54.64 138.20 8 2 0 38.36 34.99 8 2 0 32.84 47.67 -8 -2 0 41.56 32.47 -8 -2 0 26.98 14.29 -8 -2 0 41.47 24.55 -8 -2 0 49.98 23.84 8 2 1 57.40 13.62 8 2 1 19.66 42.65 8 2 1 19.90 8.42 8 2 1 18.38 20.04 -8 -2 -1 16.98 22.63 -8 -2 -1 18.07 14.56 -8 -2 -1 23.96 33.39 -8 -2 -1 157.80 154.17 -8 -2 -1 15.87 27.17 8 2 2 29.95 12.04 8 2 2 21.28 9.32 8 2 2 25.61 5.43 -8 -2 -2 29.59 37.55 -8 -2 -2 13.58 2.64 -8 -2 -2 22.76 34.34 -8 -2 -2 23.85 23.99 -8 -2 -2 10.30 26.08 -8 -2 -2 21.57 17.29 -8 -2 -2 20.50 2.97 8 2 3 11.08 17.31 8 2 3 9.07 8.32 8 2 3 8.13 6.88 -8 -2 -3 6.22 41.08 -8 -2 -3 -4.05 80.28 -8 -2 -3 13.30 76.77 -8 -2 -3 25.05 98.14 -8 -2 -3 7.71 10.58 -8 -2 -3 -5.20 168.32 -8 -2 -3 9.28 22.49 -8 -2 -3 6.77 2.03 8 2 4 98.54 33.23 8 2 4 69.73 12.81 8 2 4 38.20 5.75 8 2 4 63.07 16.36 -8 -2 -4 67.66 15.86 8 3 0 20.47 44.96 8 3 0 29.64 10.36 -8 -3 0 0.00 34.62 -8 -3 0 24.48 91.36 -8 -3 0 23.65 10.77 -8 -3 0 36.89 13.07 8 3 1 7.37 36.85 8 3 1 1.38 24.36 8 3 1 3.94 8.87 8 3 1 0.55 11.23 -8 -3 -1 4.19 39.00 -8 -3 -1 3.20 11.81 -8 -3 -1 6.36 53.01 -8 -3 -1 1.03 22.57 -8 -3 -1 0.82 22.80 -8 -3 -1 3.95 8.81 -8 -3 -1 2.38 7.15 8 3 2 12.38 11.97 8 3 2 37.82 9.17 8 3 2 33.92 13.51 8 3 2 47.14 6.97 8 3 2 -1.32 9.99 -8 -3 -2 37.72 22.94 -8 -3 -2 45.04 41.63 -8 -3 -2 34.98 16.88 -8 -3 -2 18.12 18.55 -8 -3 -2 19.56 81.29 -8 -3 -2 26.02 9.54 8 3 3 10.99 4.83 8 3 3 9.68 10.25 8 3 3 9.76 8.51 8 3 3 10.45 4.29 8 3 3 52.91 103.63 8 3 3 0.70 8.61 -8 -3 -3 10.95 38.56 -8 -3 -3 21.06 60.36 -8 -3 -3 10.57 12.86 -8 -3 -3 21.65 52.03 -8 -3 -3 34.16 608.81 -8 -3 -3 9.26 10.82 -8 -3 -3 3.13 26.34 -8 -3 -3 11.01 15.54 8 3 4 99.68 153.91 8 3 4 43.74 29.83 -8 -3 -4 65.63 20.27 -8 -3 -4 70.50 15.52 -8 -3 -4 65.50 32.03 8 4 1 6.23 26.95 8 4 1 3.60 191.99 8 4 1 2.74 13.22 -8 -4 -1 21.71 28.52 -8 -4 -1 -15.15 45.85 8 4 2 257.04 206.58 8 4 2 67.40 128.28 8 4 2 86.19 318.89 8 4 2 67.33 11.71 8 4 2 0.59 53.07 -8 -4 -2 54.28 25.60 -8 -4 -2 45.89 29.99 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 93087 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 Ca6 Ca 1.06975(12) 0.20527(12) 0.77356(13) 0.0232(2) Uani 1 1 d . . . . . Ca12 Ca 0.33756(11) 0.67637(12) 0.83509(13) 0.0248(2) Uani 1 1 d . . . . . P7 P 0.88021(14) 0.70823(14) 0.77806(16) 0.0189(2) Uani 1 1 d . . . . . P1 P 0.55627(15) 0.20335(15) 0.70769(16) 0.0220(2) Uani 1 1 d . . . . . O9 O 0.9914(4) 0.8533(4) 0.8674(4) 0.0207(5) Uani 1 1 d . . . . . O10 O 1.0254(4) 0.5398(4) 0.7543(4) 0.0222(6) Uani 1 1 d . . . . . O4 O 0.6622(4) 0.1665(4) 0.5148(5) 0.0254(6) Uani 1 1 d . . . . . O8 O 0.8339(4) 0.8232(4) 0.5621(4) 0.0221(6) Uani 1 1 d . . . . . H8 H 0.770661 0.929353 0.567703 0.07(2) Uiso 1 1 calc R . . . . O11 O 0.6813(4) 0.6382(4) 0.9027(4) 0.0223(6) Uani 1 1 d . . . . . O2 O 0.4307(4) 0.3997(4) 0.6644(4) 0.0232(6) Uani 1 1 d . . . . . H2 H 0.469973 0.468448 0.550570 0.03(3) Uiso 0.5 1 calc R . P . . O5 O 0.7126(5) 0.2153(5) 0.8490(5) 0.0305(7) Uani 1 1 d . . . . . O3 O 0.3988(5) 0.0382(4) 0.8017(5) 0.0306(7) Uani 1 1 d . . . . . H3 H 0.406164 0.002654 0.924543 0.03(3) Uiso 0.5 1 calc R . 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 Ca6 0.0225(4) 0.0190(4) 0.0275(5) -0.0064(3) 0.0020(3) 0.0006(3) Ca12 0.0160(4) 0.0258(4) 0.0309(5) -0.0030(3) -0.0033(3) 0.0004(3) P7 0.0148(4) 0.0183(4) 0.0241(5) -0.0059(4) -0.0023(3) -0.0004(3) P1 0.0199(5) 0.0218(5) 0.0243(6) -0.0062(4) -0.0020(4) 0.0029(4) O9 0.0195(12) 0.0182(12) 0.0249(15) -0.0053(11) -0.0039(11) -0.0003(10) O10 0.0174(12) 0.0208(12) 0.0294(17) -0.0080(11) -0.0021(11) 0.0009(10) O4 0.0270(14) 0.0217(13) 0.0257(16) -0.0047(11) 0.0018(11) 0.0035(11) O8 0.0199(13) 0.0218(13) 0.0249(16) -0.0060(11) -0.0026(10) 0.0013(10) O11 0.0150(12) 0.0225(13) 0.0288(16) -0.0059(11) 0.0002(10) -0.0005(10) O2 0.0259(13) 0.0196(13) 0.0240(16) -0.0051(11) -0.0038(11) 0.0043(10) O5 0.0257(14) 0.0357(16) 0.0358(19) -0.0161(14) -0.0141(12) 0.0101(12) O3 0.0281(15) 0.0230(14) 0.038(2) -0.0062(13) 0.0068(13) -0.0027(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca Ca 0.1994 0.2987 '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' O O 0.0075 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.0880 0.0918 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Ca6 Ca6 Ca12 62.83(2) 2_757 2_667 P7 Ca6 Ca6 61.76(3) 2_767 2_757 P7 Ca6 Ca12 50.21(2) 2_767 2_667 P7 Ca6 P1 109.22(3) 2_767 . P1 Ca6 Ca6 84.83(3) . 2_757 P1 Ca6 Ca6 105.42(4) 1_655 2_757 P1 Ca6 Ca12 59.14(2) . 2_667 P1 Ca6 Ca12 136.27(3) 1_655 2_667 P1 Ca6 P7 86.47(3) 1_655 2_767 P1 Ca6 P1 164.13(5) 1_655 . O9 Ca6 Ca6 39.41(7) 1_545 2_757 O9 Ca6 Ca6 39.03(6) 2_767 2_757 O9 Ca6 Ca12 41.40(6) 2_767 2_667 O9 Ca6 Ca12 92.63(7) 1_545 2_667 O9 Ca6 P7 100.44(7) 1_545 2_767 O9 Ca6 P7 24.51(6) 2_767 2_767 O9 Ca6 P1 102.22(7) 1_545 1_655 O9 Ca6 P1 94.03(7) 2_767 . O9 Ca6 P1 101.55(7) 2_767 1_655 O9 Ca6 P1 77.81(7) 1_545 . O9 Ca6 O9 78.44(10) 1_545 2_767 O9 Ca6 O8 89.24(9) 1_545 2_766 O9 Ca6 O2 106.74(9) 2_767 1_655 O9 Ca6 O2 131.06(9) 1_545 1_655 O9 Ca6 O3 90.64(11) 2_767 1_655 O9 Ca6 O3 75.12(9) 1_545 1_655 O10 Ca6 Ca6 125.29(8) . 2_757 O10 Ca6 Ca12 66.11(7) . 2_667 O10 Ca6 P7 71.30(8) . 2_767 O10 Ca6 P1 85.50(7) . . O10 Ca6 P1 97.80(7) . 1_655 O10 Ca6 O9 157.86(10) . 1_545 O10 Ca6 O9 88.44(10) . 2_767 O10 Ca6 O8 105.80(10) . 2_766 O10 Ca6 O2 69.70(8) . 1_655 O10 Ca6 O5 80.04(10) . . O10 Ca6 O3 123.28(10) . 1_655 O8 Ca6 Ca6 128.15(7) 2_766 2_757 O8 Ca6 Ca12 149.26(7) 2_766 2_667 O8 Ca6 P7 158.53(7) 2_766 2_767 O8 Ca6 P1 72.69(7) 2_766 1_655 O8 Ca6 P1 91.46(7) 2_766 . O8 Ca6 O9 165.11(10) 2_766 2_767 O8 Ca6 O2 75.11(9) 2_766 1_655 O8 Ca6 O3 78.01(11) 2_766 1_655 O2 Ca6 Ca6 127.50(7) 1_655 2_757 O2 Ca6 Ca12 123.91(6) 1_655 2_667 O2 Ca6 P7 84.17(6) 1_655 2_767 O2 Ca6 P1 28.94(6) 1_655 1_655 O2 Ca6 P1 146.68(7) 1_655 . O5 Ca6 Ca6 72.50(9) . 2_757 O5 Ca6 Ca12 38.62(7) . 2_667 O5 Ca6 P7 88.44(8) . 2_767 O5 Ca6 P1 20.86(8) . . O5 Ca6 P1 174.89(9) . 1_655 O5 Ca6 O9 73.84(10) . 2_767 O5 Ca6 O9 79.22(10) . 1_545 O5 Ca6 O8 112.32(11) . 2_766 O5 Ca6 O2 149.65(10) . 1_655 O5 Ca6 O3 152.23(12) . 1_655 O3 Ca6 Ca6 80.92(8) 1_655 2_757 O3 Ca6 Ca12 132.00(9) 1_655 2_667 O3 Ca6 P7 85.96(8) 1_655 2_767 O3 Ca6 P1 27.69(7) 1_655 1_655 O3 Ca6 P1 150.98(8) 1_655 . O3 Ca6 O2 56.49(9) 1_655 1_655 Ca12 Ca12 Ca6 99.79(4) 2_667 2_667 P7 Ca12 Ca6 57.04(3) 1_455 2_667 P7 Ca12 Ca6 59.50(2) 2_667 2_667 P7 Ca12 Ca12 59.08(3) 2_667 2_667 P7 Ca12 Ca12 135.54(4) 1_455 2_667 P7 Ca12 P7 76.72(3) 1_455 2_667 O9 Ca12 Ca6 38.57(7) 1_455 2_667 O9 Ca12 Ca12 137.70(8) 1_455 2_667 O9 Ca12 P7 29.79(6) 1_455 1_455 O9 Ca12 P7 85.31(7) 1_455 2_667 O10 Ca12 Ca6 77.11(7) 1_455 2_667 O10 Ca12 Ca12 117.16(8) 1_455 2_667 O10 Ca12 P7 67.09(7) 1_455 2_667 O10 Ca12 P7 28.96(6) 1_455 1_455 O10 Ca12 O9 58.53(8) 1_455 1_455 O10 Ca12 O11 81.77(9) 1_455 2_667 O10 Ca12 O2 70.77(9) 1_455 . O10 Ca12 O5 112.73(10) 1_455 2_667 O10 Ca12 O3 124.33(11) 1_455 1_565 O4 Ca12 Ca6 121.99(7) 2_666 2_667 O4 Ca12 Ca12 138.14(8) 2_666 2_667 O4 Ca12 P7 143.95(7) 2_666 2_667 O4 Ca12 P7 77.03(7) 2_666 1_455 O4 Ca12 O9 84.05(9) 2_666 1_455 O4 Ca12 O10 78.02(10) 2_666 1_455 O4 Ca12 O11 147.27(10) 2_666 2_667 O4 Ca12 O2 75.66(10) 2_666 . O4 Ca12 O5 136.58(11) 2_666 2_667 O4 Ca12 O3 74.04(11) 2_666 1_565 O11 Ca12 Ca6 119.91(7) . 2_667 O11 Ca12 Ca6 77.26(6) 2_667 2_667 O11 Ca12 Ca12 40.67(7) . 2_667 O11 Ca12 Ca12 38.55(6) 2_667 2_667 O11 Ca12 P7 97.02(7) 2_667 1_455 O11 Ca12 P7 21.72(6) 2_667 2_667 O11 Ca12 P7 99.30(8) . 2_667 O11 Ca12 P7 175.82(8) . 1_455 O11 Ca12 O9 106.83(9) 2_667 1_455 O11 Ca12 O9 149.66(9) . 1_455 O11 Ca12 O10 150.36(10) . 1_455 O11 Ca12 O4 107.12(10) . 2_666 O11 Ca12 O11 79.22(10) . 2_667 O11 Ca12 O2 82.09(9) . . O11 Ca12 O2 73.48(10) 2_667 . O11 Ca12 O5 84.06(10) . 2_667 O11 Ca12 O5 75.26(10) 2_667 2_667 O11 Ca12 O3 84.46(10) . 1_565 O11 Ca12 O3 138.57(11) 2_667 1_565 O2 Ca12 Ca6 138.94(7) . 2_667 O2 Ca12 Ca12 73.99(7) . 2_667 O2 Ca12 P7 98.65(7) . 1_455 O2 Ca12 P7 84.35(7) . 2_667 O2 Ca12 O9 128.24(9) . 1_455 O5 Ca12 Ca6 36.60(7) 2_667 2_667 O5 Ca12 Ca12 76.44(8) 2_667 2_667 O5 Ca12 P7 69.21(8) 2_667 2_667 O5 Ca12 P7 93.24(7) 2_667 1_455 O5 Ca12 O9 69.48(9) 2_667 1_455 O5 Ca12 O2 147.63(11) 2_667 . O5 Ca12 O3 65.30(11) 2_667 1_565 O3 Ca12 Ca6 78.53(7) 1_565 2_667 O3 Ca12 Ca12 115.85(9) 1_565 2_667 O3 Ca12 P7 133.68(8) 1_565 2_667 O3 Ca12 P7 97.34(8) 1_565 1_455 O3 Ca12 O9 71.38(9) 1_565 1_455 O3 Ca12 O2 141.35(11) 1_565 . Ca6 P7 Ca12 68.45(3) 2_767 2_667 Ca12 P7 Ca6 72.75(3) 1_655 2_767 Ca12 P7 Ca12 103.28(3) 1_655 2_667 O9 P7 Ca6 40.97(11) . 2_767 O9 P7 Ca12 108.92(12) . 2_667 O9 P7 Ca12 56.39(10) . 1_655 O9 P7 O8 107.88(15) . . O10 P7 Ca6 106.64(12) . 2_767 O10 P7 Ca12 52.04(10) . 1_655 O10 P7 Ca12 80.48(11) . 2_667 O10 P7 O9 107.89(15) . . O10 P7 O8 106.87(15) . . O10 P7 O11 113.78(15) . . O8 P7 Ca6 140.49(10) . 2_767 O8 P7 Ca12 137.84(11) . 2_667 O8 P7 Ca12 113.91(11) . 1_655 O11 P7 Ca6 75.04(11) . 2_767 O11 P7 Ca12 136.88(13) . 1_655 O11 P7 Ca12 37.08(11) . 2_667 O11 P7 O9 110.99(15) . . O11 P7 O8 109.19(16) . . Ca6 P1 Ca6 164.13(5) 1_455 . O4 P1 Ca6 119.31(12) . 1_455 O4 P1 Ca6 76.39(12) . . O4 P1 O2 110.00(17) . . O4 P1 O3 110.24(17) . . O2 P1 Ca6 121.51(11) . . O2 P1 Ca6 57.85(11) . 1_455 O5 P1 Ca6 33.69(12) . . O5 P1 Ca6 130.46(13) . 1_455 O5 P1 O4 109.97(17) . . O5 P1 O2 110.26(16) . . O5 P1 O3 111.3(2) . . O3 P1 Ca6 127.97(14) . . O3 P1 Ca6 47.39(13) . 1_455 O3 P1 O2 104.91(17) . . Ca6 O9 Ca6 101.56(10) 1_565 2_767 Ca6 O9 Ca12 104.91(9) 1_565 1_655 Ca6 O9 Ca12 100.04(10) 2_767 1_655 P7 O9 Ca6 135.57(17) . 1_565 P7 O9 Ca6 114.52(15) . 2_767 P7 O9 Ca12 93.82(12) . 1_655 Ca6 O10 Ca12 109.06(11) . 1_655 P7 O10 Ca6 147.61(16) . . P7 O10 Ca12 99.00(12) . 1_655 P1 O4 Ca12 135.88(17) . 2_666 Ca6 O8 H8 113.0 2_766 . P7 O8 Ca6 137.02(15) . 2_766 P7 O8 H8 109.5 . . Ca12 O11 Ca12 100.78(10) . 2_667 P7 O11 Ca12 121.20(15) . 2_667 P7 O11 Ca12 132.70(18) . . Ca6 O2 H2 125.8 1_455 . Ca12 O2 Ca6 95.64(9) . 1_455 Ca12 O2 H2 99.3 . . P1 O2 Ca6 93.21(13) . 1_455 P1 O2 Ca12 136.55(17) . . P1 O2 H2 109.5 . . Ca6 O5 Ca12 104.78(11) . 2_667 P1 O5 Ca6 125.45(18) . . P1 O5 Ca12 128.43(17) . 2_667 Ca6 O3 Ca12 106.88(11) 1_455 1_545 Ca6 O3 H3 104.0 1_455 . Ca12 O3 H3 83.7 1_545 . P1 O3 Ca6 104.92(16) . 1_455 P1 O3 Ca12 141.21(18) . 1_545 P1 O3 H3 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ca6 Ca6 3.7528(17) 2_757 Ca6 Ca12 3.8411(12) 2_667 Ca6 P7 3.3746(13) 2_767 Ca6 P1 3.4788(12) . Ca6 P1 3.2033(12) 1_655 Ca6 O9 2.412(3) 1_545 Ca6 O9 2.432(3) 2_767 Ca6 O10 2.290(3) . Ca6 O8 2.414(3) 2_766 Ca6 O2 2.716(3) 1_655 Ca6 O5 2.369(3) . Ca6 O3 2.440(3) 1_655 Ca12 Ca12 3.7326(17) 2_667 Ca12 P7 3.0902(12) 1_455 Ca12 P7 3.5127(13) 2_667 Ca12 O9 2.579(3) 1_455 Ca12 O10 2.467(3) 1_455 Ca12 O4 2.423(3) 2_666 Ca12 O11 2.476(3) 2_667 Ca12 O11 2.368(3) . Ca12 O2 2.510(3) . Ca12 O5 2.479(3) 2_667 Ca12 O3 2.489(3) 1_565 P7 O9 1.539(3) . P7 O10 1.515(3) . P7 O8 1.584(3) . P7 O11 1.520(3) . P1 O4 1.523(3) . P1 O2 1.553(3) . P1 O5 1.521(3) . P1 O3 1.540(3) . O8 H8 0.8400 . O2 H2 0.8400 . O3 H3 0.8400 . 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 Ca6 P7 O9 Ca6 -141.3(3) 2_767 . . 1_565 Ca6 P7 O9 Ca12 102.85(15) 2_767 . . 1_655 Ca6 P7 O10 Ca6 98.8(3) 2_767 . . . Ca6 P7 O10 Ca12 -51.27(12) 2_767 . . 1_655 Ca6 P7 O8 Ca6 147.58(13) 2_767 . . 2_766 Ca6 P7 O11 Ca12 -73.91(14) 2_767 . . 2_667 Ca6 P7 O11 Ca12 137.2(2) 2_767 . . . Ca6 P1 O4 Ca12 58.3(3) 1_455 . . 2_666 Ca6 P1 O4 Ca12 -124.2(2) . . . 2_666 Ca6 P1 O2 Ca6 -161.31(6) . . . 1_455 Ca6 P1 O2 Ca12 -59.6(3) . . . . Ca6 P1 O2 Ca12 101.7(2) 1_455 . . . Ca6 P1 O5 Ca6 178.73(10) 1_455 . . . Ca6 P1 O5 Ca12 -16.5(3) 1_455 . . 2_667 Ca6 P1 O5 Ca12 164.7(4) . . . 2_667 Ca6 P1 O3 Ca6 160.05(7) . . . 1_455 Ca6 P1 O3 Ca12 -55.7(4) . . . 1_545 Ca6 P1 O3 Ca12 144.2(4) 1_455 . . 1_545 Ca12 P7 O9 Ca6 -102.85(15) 1_655 . . 2_767 Ca12 P7 O9 Ca6 115.9(2) 1_655 . . 1_565 Ca12 P7 O9 Ca6 -150.47(16) 2_667 . . 1_565 Ca12 P7 O9 Ca6 -9.20(15) 2_667 . . 2_767 Ca12 P7 O9 Ca12 93.65(8) 2_667 . . 1_655 Ca12 P7 O10 Ca6 34.9(3) 2_667 . . . Ca12 P7 O10 Ca6 150.1(4) 1_655 . . . Ca12 P7 O10 Ca12 -115.23(10) 2_667 . . 1_655 Ca12 P7 O8 Ca6 56.0(2) 1_655 . . 2_766 Ca12 P7 O8 Ca6 -93.8(2) 2_667 . . 2_766 Ca12 P7 O11 Ca12 179.93(9) 1_655 . . . Ca12 P7 O11 Ca12 -31.2(2) 1_655 . . 2_667 Ca12 P7 O11 Ca12 -148.9(3) 2_667 . . . O9 P7 O10 Ca6 141.8(3) . . . . O9 P7 O10 Ca12 -8.29(17) . . . 1_655 O9 P7 O8 Ca6 116.4(2) . . . 2_766 O9 P7 O11 Ca12 117.2(2) . . . . O9 P7 O11 Ca12 -93.92(18) . . . 2_667 O10 P7 O9 Ca6 -95.00(17) . . . 2_767 O10 P7 O9 Ca6 123.7(2) . . . 1_565 O10 P7 O9 Ca12 7.85(16) . . . 1_655 O10 P7 O8 Ca6 0.6(3) . . . 2_766 O10 P7 O11 Ca12 -120.9(2) . . . . O10 P7 O11 Ca12 28.0(2) . . . 2_667 O4 P1 O2 Ca6 112.74(14) . . . 1_455 O4 P1 O2 Ca12 -145.6(2) . . . . O4 P1 O5 Ca6 4.7(3) . . . . O4 P1 O5 Ca12 169.4(2) . . . 2_667 O4 P1 O3 Ca6 -111.70(17) . . . 1_455 O4 P1 O3 Ca12 32.5(4) . . . 1_545 O8 P7 O9 Ca6 149.88(14) . . . 2_767 O8 P7 O9 Ca6 8.6(2) . . . 1_565 O8 P7 O9 Ca12 -107.27(13) . . . 1_655 O8 P7 O10 Ca6 -102.4(3) . . . . O8 P7 O10 Ca12 107.50(14) . . . 1_655 O8 P7 O11 Ca12 -1.6(2) . . . . O8 P7 O11 Ca12 147.28(15) . . . 2_667 O11 P7 O9 Ca6 -111.0(2) . . . 1_565 O11 P7 O9 Ca6 30.3(2) . . . 2_767 O11 P7 O9 Ca12 133.14(14) . . . 1_655 O11 P7 O10 Ca6 18.2(4) . . . . O11 P7 O10 Ca12 -131.91(15) . . . 1_655 O11 P7 O8 Ca6 -122.8(2) . . . 2_766 O2 P1 O4 Ca12 -5.3(3) . . . 2_666 O2 P1 O5 Ca6 -116.8(2) . . . . O2 P1 O5 Ca12 48.0(3) . . . 2_667 O2 P1 O3 Ca6 6.7(2) . . . 1_455 O2 P1 O3 Ca12 150.9(3) . . . 1_545 O5 P1 O4 Ca12 -126.9(2) . . . 2_666 O5 P1 O2 Ca6 -125.81(16) . . . 1_455 O5 P1 O2 Ca12 -24.1(3) . . . . O5 P1 O3 Ca6 125.96(16) . . . 1_455 O5 P1 O3 Ca12 -89.8(3) . . . 1_545 O3 P1 O4 Ca12 109.9(2) . . . 2_666 O3 P1 O2 Ca6 -5.82(18) . . . 1_455 O3 P1 O2 Ca12 95.8(3) . . . . O3 P1 O5 Ca6 127.2(2) . . . . O3 P1 O5 Ca12 -68.1(3) . . . 2_667 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code _cod_related_entry_description 1 XRDa 00331 DOI:10.51093/xrd-00331