#------------------------------------------------------------------------------ #$Date: 2015-01-23 12:30:19 +0000 (Fri, 23 Jan 2015) $ #$Revision: 130086 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005216.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_2005216 loop_ _publ_author_name 'Gunderman, B. J.' 'Squattrito, P. J.' _publ_section_title ; Two Calcium Salts of o-Tolidine-6,6'-disulfonate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1896 _journal_page_last 1901 _journal_paper_doi 10.1107/S0108270196004957 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '[Ca (C14 H15 N2 O6 S2) (H2 O)6](C14 H15 N2 O6 S2), 6H2 O' _chemical_formula_moiety 'Ca 2+, 2C14 H15 N2 O6 S2 1-, 12H2 O' _chemical_formula_structural '[Ca(C14 H15 N2 O6 S2)(H2O)6](C14 H15 N2 O6 S2) .6H2O' _chemical_formula_sum 'C28 H54 Ca N4 O24 S4' _chemical_formula_weight 999.07 _chemical_name_systematic ; calcium o-tolidine-6,6'-disulfonate dodecahydrate ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.23(4) _cell_angle_beta 112.97(4) _cell_angle_gamma 106.50(4) _cell_formula_units_Z 2 _cell_length_a 13.163(7) _cell_length_b 16.122(7) _cell_length_c 11.814(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 7.8 _cell_measurement_theta_min 3.5 _cell_volume 2173(2) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1993)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'MITHRIL (Gilmore, 1983)' _diffrn_ambient_temperature 296 _diffrn_measurement_device 'Rigaku AFC6S' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_av_sigmaI/netI 0.15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 8003 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 1.80 _diffrn_standards_decay_% 0.11 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.410 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.90 _exptl_absorpt_correction_type 'empirical via \y scans of three reflections' _exptl_absorpt_process_details '\y scans of three reflections (North, Phillips \& Mathews, 1968)' _exptl_crystal_colour tan _exptl_crystal_density_diffrn 1.527 _exptl_crystal_density_meas ? _exptl_crystal_description plate _exptl_crystal_F_000 1052 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.36 _refine_diff_density_min -0.39 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.87 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 550 _refine_ls_number_reflns 3574 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.160 _refine_ls_R_factor_obs 0.049 _refine_ls_shift/esd_max 0.013 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'w = 4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_wR_factor_all 0.062 _refine_ls_wR_factor_obs 0.050 _reflns_number_observed 3574 _reflns_number_total 7638 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file bk1220.cif _[local]_cod_data_source_block II _[local]_cod_chemical_formula_sum_orig 'C28 H54 Ca N4 O24 S4 ' _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_database_code 2005216 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca(1) 0.0304(10) 0.0216(9) 0.0311(10) 0.0092(8) 0.0132(8) 0.0057(7) S(1) 0.0310(10) 0.0350(10) 0.0290(10) 0.0170(10) 0.0144(10) 0.0100(10) S(2) 0.0330(10) 0.0230(10) 0.0260(10) 0.0128(9) 0.0122(10) 0.0043(9) S(3) 0.0250(10) 0.0290(10) 0.0310(10) 0.0125(10) 0.0057(10) 0.0089(9) S(4) 0.0220(10) 0.0250(10) 0.0300(10) 0.0094(9) 0.0106(9) 0.0058(9) O(1) 0.049(4) 0.058(4) 0.061(4) 0.032(3) 0.036(3) 0.036(3) O(2) 0.029(3) 0.046(4) 0.036(3) 0.012(3) 0.010(3) 0.002(3) O(3) 0.059(4) 0.049(4) 0.040(4) 0.029(3) 0.026(3) 0.003(3) O(4) 0.055(4) 0.025(3) 0.031(3) 0.019(3) 0.017(3) 0.011(2) O(5) 0.040(3) 0.038(3) 0.036(3) 0.012(3) 0.024(3) 0.008(3) O(6) 0.038(3) 0.038(3) 0.034(3) 0.015(3) 0.005(3) -0.001(3) O(7) 0.044(4) 0.037(3) 0.038(3) 0.020(3) 0.017(3) 0.020(3) O(8) 0.052(4) 0.044(4) 0.032(3) 0.029(3) 0.002(3) -0.002(3) O(9) 0.022(3) 0.057(4) 0.046(4) 0.012(3) 0.010(3) 0.019(3) O(10) 0.025(3) 0.044(4) 0.032(3) 0.012(3) 0.005(3) 0.009(3) O(11) 0.032(3) 0.063(4) 0.025(3) 0.020(3) 0.013(3) 0.005(3) O(12) 0.031(3) 0.019(3) 0.086(5) 0.005(3) 0.030(3) 0.007(3) O(13) 0.078(5) 0.038(4) 0.046(4) 0.023(3) 0.033(4) 0.010(3) O(14) 0.064(4) 0.058(4) 0.068(5) 0.030(4) 0.037(4) 0.004(3) O(15) 0.034(3) 0.045(4) 0.038(3) 0.013(3) 0.006(3) -0.003(3) O(16) 0.071(4) 0.077(5) 0.045(4) 0.039(4) 0.039(4) 0.024(3) O(17) 0.050(4) 0.031(3) 0.045(4) 0.001(3) 0.028(3) 0.001(3) O(18) 0.050(4) 0.083(5) 0.046(4) 0.029(4) -0.003(3) -0.017(4) O(19) 0.081(5) 0.050(4) 0.066(5) 0.030(4) 0.047(4) 0.022(3) O(20) 0.054(4) 0.055(4) 0.072(5) 0.022(4) 0.008(4) 0.001(4) O(21) 0.071(5) 0.061(4) 0.065(4) 0.036(4) 0.041(4) 0.015(3) O(22) 0.061(5) 0.068(5) 0.118(6) 0.033(4) 0.050(5) 0.041(4) O(23) 0.092(6) 0.148(7) 0.099(6) 0.075(6) 0.064(5) 0.086(5) O(24) 0.104(6) 0.103(6) 0.065(5) 0.015(5) 0.035(5) 0.023(4) N(1) 0.026(4) 0.058(5) 0.037(4) 0.020(4) -0.002(3) 0.012(4) N(2) 0.032(4) 0.023(4) 0.030(4) 0.015(3) 0.008(3) 0.003(3) N(3) 0.045(4) 0.030(4) 0.034(4) 0.021(4) 0.006(3) 0.000(3) N(4) 0.014(3) 0.022(4) 0.044(4) 0.009(3) 0.009(3) 0.010(3) C(1) 0.019(4) 0.023(4) 0.019(4) 0.011(3) -0.001(3) 0.001(3) C(2) 0.030(5) 0.025(5) 0.027(4) 0.006(4) 0.007(4) 0.003(4) C(3) 0.025(5) 0.033(5) 0.039(5) 0.013(4) 0.011(4) 0.008(4) C(4) 0.025(5) 0.025(5) 0.033(5) 0.011(4) 0.004(4) 0.003(4) C(5) 0.029(5) 0.034(5) 0.023(4) 0.013(4) 0.006(4) 0.010(4) C(6) 0.029(4) 0.022(4) 0.026(4) 0.013(4) 0.010(4) 0.004(3) C(7) 0.023(4) 0.022(4) 0.026(4) 0.010(3) 0.012(4) 0.010(3) C(8) 0.029(5) 0.021(4) 0.025(4) 0.007(4) 0.007(4) 0.003(3) C(9) 0.030(5) 0.021(4) 0.026(4) 0.005(4) 0.009(4) 0.000(3) C(10) 0.024(4) 0.020(4) 0.032(5) 0.010(4) 0.014(4) 0.009(3) C(11) 0.023(4) 0.029(4) 0.015(4) 0.011(3) 0.006(3) 0.007(3) C(12) 0.026(4) 0.020(4) 0.027(4) 0.009(3) 0.015(4) 0.008(3) C(13) 0.040(6) 0.051(6) 0.062(7) 0.016(5) 0.025(5) 0.019(5) C(14) 0.047(6) 0.032(5) 0.041(5) 0.018(4) 0.001(4) -0.008(4) C(15) 0.018(4) 0.016(4) 0.032(5) 0.004(3) 0.012(4) 0.003(3) C(16) 0.028(5) 0.029(5) 0.028(5) 0.008(4) 0.011(4) 0.005(4) C(17) 0.022(4) 0.030(5) 0.019(4) 0.012(4) 0.006(3) 0.007(3) C(18) 0.020(4) 0.030(5) 0.029(5) 0.012(4) 0.009(4) 0.008(4) C(19) 0.030(5) 0.020(4) 0.024(4) 0.012(4) 0.007(4) 0.000(3) C(20) 0.019(4) 0.030(4) 0.023(4) 0.011(3) 0.007(3) 0.010(3) C(21) 0.024(4) 0.024(4) 0.024(4) 0.011(4) 0.008(4) 0.003(3) C(22) 0.033(5) 0.029(5) 0.040(5) 0.013(4) 0.023(4) 0.017(4) C(23) 0.032(5) 0.031(5) 0.023(4) 0.013(4) 0.014(4) 0.011(4) C(24) 0.027(4) 0.029(4) 0.017(4) 0.019(4) 0.006(3) 0.005(3) C(25) 0.026(4) 0.018(4) 0.022(4) 0.003(3) 0.012(4) 0.004(3) C(26) 0.023(4) 0.026(4) 0.016(4) 0.010(4) 0.008(3) 0.005(3) C(27) 0.048(6) 0.042(5) 0.031(5) 0.023(5) 0.006(4) 0.009(4) C(28) 0.040(5) 0.045(6) 0.068(7) 0.020(5) 0.031(5) 0.025(5) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type Ca(1) .2645(1) .5185(1) .8869(1) .0275(5) Uij S(1) .1931(2) .3010(1) .4853(2) .0296(6) Uij S(2) .2538(2) .2950(1) .9181(2) .0267(6) Uij S(3) .2060(2) -0.1584(1) .9584(2) .0297(6) Uij S(4) .5004(2) .1248(1) 1.2041(2) .0252(6) Uij O(1) .1808(5) .3687(4) .4090(5) .048(2) Uij O(2) .2973(4) .3317(3) .6032(5) .039(2) Uij O(3) .1852(5) .2211(3) .4136(5) .046(2) Uij O(4) .2347(4) .3655(3) .8504(4) .036(2) Uij O(5) .1647(4) .2596(3) .9618(4) .036(2) Uij O(6) .3717(4) .3189(3) 1.0162(4) .039(2) Uij O(7) .2318(4) -.0749(3) .9186(5) .038(2) Uij O(8) .2085(5) -0.2292(3) .8801(5) .046(2) Uij O(9) .0973(4) -0.1808(3) .9738(5) .043(2) Uij O(10) .5737(4) .0955(3) 1.3090(4) .036(2) Uij O(11) .4993(4) .0899(3) 1.0883(4) .039(2) Uij O(12) .5281(4) .2191(3) 1.2250(5) .045(2) Uij O(13) .3409(5) .6681(3) .8643(5) .051(2) Uij O(14) .1278(5) .5904(4) .8969(5) .058(2) Uij O(15) .4630(4) .5723(3) 1.0523(5) .043(2) Uij O(16) .2297(5) .4814(4) 1.0629(5) .055(2) Uij O(17) .3759(5) .4960(3) .7657(5) .043(2) Uij O(18) .1074(5) .4743(4) .6835(5) .067(2) Uij O(19) .5243(5) .3764(4) .3449(5) .058(2) Uij O(20) .8801(5) .4798(4) .5956(6) .066(2) Uij O(21) .9070(5) .4622(4) .8419(5) .058(2) Uij O(22) .9770(5) .3289(4) .9295(7) .075(3) Uij O(23) .2992(6) .3901(5) 1.2593(7) .094(3) Uij O(24) .6215(6) .4064(5) .5992(6) .095(3) Uij N(1) -0.2094(5) .3179(4) .4186(6) .044(2) Uij N(2) .3714(5) .0295(4) .8330(5) .028(2) Uij N(3) .4884(5) -0.2870(4) 1.2716(6) .039(2) Uij N(4) .1305(5) .1868(4) 1.1694(5) .027(2) Uij C(1) .0706(6) .2301(4) .6208(6) .023(2) Uij C(2) -.0259(6) .2186(5) .6496(7) .030(2) Uij C(3) -0.1193(6) .2456(5) .5841(7) .032(2) Uij C(4) -0.1188(6) .2859(5) .4831(7) .030(2) Uij C(5) -.0230(6) .3011(5) .4560(7) .030(2) Uij C(6) .0706(6) .2746(4) .5239(6) .025(2) Uij C(7) .1570(6) .1852(4) .6830(6) .023(2) Uij C(8) .1477(6) .1100(4) .6095(7) .027(2) Uij C(9) .2160(6) .0571(4) .6551(7) .027(2) Uij C(10) .2989(6) .0836(4) .7779(7) .024(2) Uij C(11) .3102(6) .1563(5) .8533(6) .022(2) Uij C(12) .2390(6) .2067(4) .8076(6) .023(2) Uij C(13) -0.2215(7) .2299(6) .6182(8) .050(3) Uij C(14) .1988(7) -.0248(5) .5722(7) .046(3) Uij C(15) .3541(6) -.0756(4) 1.2065(7) .022(2) Uij C(16) .4381(6) -.0774(5) 1.3229(7) .029(2) Uij C(17) .4849(6) -0.1447(5) 1.3471(6) .023(2) Uij C(18) .4476(6) -0.2146(5) 1.2498(7) .026(2) Uij C(19) .3648(6) -0.2144(4) 1.1333(6) .026(2) Uij C(20) .3185(6) -0.1473(5) 1.1116(6) .024(2) Uij C(21) .3004(6) -.0045(4) 1.1941(6) .024(2) Uij C(22) .1887(6) -.0255(5) 1.1898(7) .031(2) Uij C(23) .1273(6) .0335(5) 1.1811(6) .027(2) Uij C(24) .1850(6) .1190(5) 1.1732(6) .023(2) Uij C(25) .2955(6) .1425(4) 1.1778(6) .022(2) Uij C(26) .3545(6) .0833(4) 1.1903(6) .021(2) Uij C(27) .5704(7) -0.1445(5) 1.4779(7) .042(3) Uij C(28) .0087(7) .0069(5) 1.1807(8) .046(3) Uij H(1) -0.0274 .19 .7183 .0323 Uij H(2) -0.0217 .331 .3889 .0331 Uij H(3) .0918 .0942 .523 .0318 Uij H(4) .3675 .1722 .9371 .0265 Uij H(5) -0.2242 .2835 .6496 .0542 Uij H(6) -0.2925 .2003 .5444 .0542 Uij H(7) -0.2146 .1926 .6786 .0542 Uij H(8) .1484 -0.0283 .4881 .0555 Uij H(9) .2716 -0.0278 .5781 .0555 Uij H(10) .1631 -0.0763 .6006 .0555 Uij H(11) .4648 -0.0292 1.3909 .0324 Uij H(12) .3386 -0.2626 1.0682 .0294 Uij H(13) .1511 -0.0844 1.1934 .0341 Uij H(14) .3324 .2017 1.1748 .0246 Uij H(15) .6353 -0.1557 1.4759 .0486 Uij H(16) .5316 -0.1889 1.5124 .0486 Uij H(17) .5941 -0.0886 1.5303 .0486 Uij H(18) -0.0161 -0.0559 1.1802 .0576 Uij H(19) .0125 .0367 1.2539 .0576 Uij H(20) -0.0446 .0183 1.1086 .0576 Uij H(21) -0.2181 .3189 .3391 .0472 Uij H(22) -0.2913 .2725 .3848 .0472 Uij H(23) .4445 .0655 .9092 .0328 Uij H(24) .303 -0.0277 .8354 .0347 Uij H(25) .3933 -0.0075 .7755 .0328 Uij H(26) .5626 -0.2653 1.3425 .0429 Uij H(27) .4591 -0.3349 1.1985 .0419 Uij H(28) .0551 .1686 1.1142 .0279 Uij H(29) .1661 .2311 1.1485 .0279 Uij H(30) .3016 .7078 .8672 .0577 Uij H(31) .3835 .6673 .9473 .033 Uij H(32) .0991 .567 .8217 .033 Uij H(33) .0623 .584 .9267 .0648 Uij H(34) .1699 .5022 1.1076 .0656 Uij H(35) .2721 .4568 1.1401 .0615 Uij H(36) .3283 .4395 .6953 .0471 Uij H(37) .418 .5414 .732 .0471 Uij H(38) .5447 .3355 .3288 .0629 Uij H(39) .5102 .3717 .4133 .0629 Uij H(40) .8318 .4368 .5247 .0736 Uij H(41) .3238 .4457 1.2496 .1014 Uij H(42) .3845 .3919 1.2762 .1014 Uij H(43) .5282 .4058 .5543 .1062 Uij H(44) .6455 .3924 .6914 .1062 Uij loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.002 0.002 'International Tables' H 0.000 0.000 'International Tables' O 0.008 0.006 'International Tables' N 0.004 0.003 'International Tables' S 0.110 0.124 'International Tables' Ca 0.203 0.306 'International Tables' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 -2 0 3 -3 -1 1 -4 0 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O(4) Ca(1) O(13) 153.3(2) yes O(4) Ca(1) O(14) 128.3(2) yes O(4) Ca(1) O(15) 100.5(2) yes O(4) Ca(1) O(16) 80.9(2) yes O(4) Ca(1) O(17) 72.8(2) yes O(4) Ca(1) O(18) 79.7(2) yes O(13) Ca(1) O(14) 73.9(2) yes O(13) Ca(1) O(15) 76.1(2) yes O(13) Ca(1) O(16) 123.2(2) yes O(13) Ca(1) O(17) 80.6(2) yes O(13) Ca(1) O(18) 95.0(2) yes O(14) Ca(1) O(15) 117.8(2) yes O(14) Ca(1) O(16) 74.2(2) yes O(14) Ca(1) O(17) 143.4(2) yes O(14) Ca(1) O(18) 75.0(2) yes O(15) Ca(1) O(16) 79.0(2) yes O(15) Ca(1) O(17) 79.8(2) yes O(15) Ca(1) O(18) 160.4(2) yes O(16) Ca(1) O(17) 142.4(2) yes O(16) Ca(1) O(18) 120.0(2) yes O(17) Ca(1) O(18) 81.6(2) yes O(1) S(1) O(2) 113.0(3) yes O(1) S(1) O(3) 110.9(3) yes O(1) S(1) C(6) 106.1(3) yes O(2) S(1) O(3) 112.5(3) yes O(2) S(1) C(6) 106.6(3) yes O(3) S(1) C(6) 107.3(3) yes O(4) S(2) O(5) 112.5(3) yes O(4) S(2) O(6) 112.7(3) yes O(4) S(2) C(12) 106.4(3) yes O(5) S(2) O(6) 112.9(3) yes O(5) S(2) C(12) 105.6(3) yes O(6) S(2) C(12) 105.9(3) yes O(7) S(3) O(8) 113.3(3) yes O(7) S(3) O(9) 111.9(3) yes O(7) S(3) C(20) 107.8(3) yes O(8) S(3) O(9) 112.0(3) yes O(8) S(3) C(20) 106.0(3) yes O(9) S(3) C(20) 105.3(3) yes O(10) S(4) O(11) 111.6(3) yes O(10) S(4) O(12) 112.6(3) yes O(10) S(4) C(26) 107.7(3) yes O(11) S(4) O(12) 112.9(3) yes O(11) S(4) C(26) 107.3(3) yes O(12) S(4) C(26) 104.1(3) yes Ca(1) O(4) S(2) 140.7(3) no C(2) C(1) C(6) 116.1(6) no C(2) C(1) C(7) 119.3(6) no C(6) C(1) C(7) 124.1(6) no C(1) C(2) C(3) 123.6(7) no C(2) C(3) C(4) 118.4(7) no C(2) C(3) C(13) 121.2(7) no C(4) C(3) C(13) 120.4(7) no N(1) C(4) C(3) 119.7(7) no N(1) C(4) C(5) 120.9(7) no C(3) C(4) C(5) 119.1(7) no C(4) C(5) C(6) 121.7(7) no S(1) C(6) C(1) 120.7(5) no S(1) C(6) C(5) 118.3(6) no C(1) C(6) C(5) 121.0(7) no C(1) C(7) C(8) 115.6(6) no C(1) C(7) C(12) 127.0(6) no C(8) C(7) C(12) 117.3(6) no C(7) C(8) C(9) 123.1(7) no C(8) C(9) C(10) 117.0(6) no C(8) C(9) C(14) 120.4(7) no C(10) C(9) C(14) 122.6(7) no N(2) C(10) C(9) 119.8(6) no N(2) C(10) C(11) 118.3(6) no C(9) C(10) C(11) 121.8(7) no C(10) C(11) C(12) 120.5(6) no S(2) C(12) C(7) 123.1(5) no S(2) C(12) C(11) 116.5(5) no C(7) C(12) C(11) 120.3(6) no C(16) C(15) C(20) 115.6(6) no C(16) C(15) C(21) 119.5(6) no C(20) C(15) C(21) 124.5(6) no C(15) C(16) C(17) 124.0(7) no C(16) C(17) C(18) 118.5(6) no C(16) C(17) C(27) 120.8(7) no C(18) C(17) C(27) 120.6(6) no N(3) C(18) C(17) 120.4(6) no N(3) C(18) C(19) 120.7(6) no C(17) C(18) C(19) 118.8(6) no C(18) C(19) C(20) 121.8(7) no S(3) C(20) C(15) 121.6(5) no S(3) C(20) C(19) 117.1(5) no C(15) C(20) C(19) 121.3(6) no C(15) C(21) C(22) 117.9(6) no C(15) C(21) C(26) 125.6(6) no C(22) C(21) C(26) 116.5(6) no C(21) C(22) C(23) 125.1(7) no C(22) C(23) C(24) 115.2(6) no C(22) C(23) C(28) 122.2(7) no C(24) C(23) C(28) 122.7(7) no N(4) C(24) C(23) 119.5(6) no N(4) C(24) C(25) 118.8(6) no C(23) C(24) C(25) 121.5(6) no C(24) C(25) C(26) 121.6(6) no S(4) C(26) C(21) 123.4(5) no S(4) C(26) C(25) 116.6(5) no C(21) C(26) C(25) 120.0(6) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Ca(1) O(4) 2.371(5) yes Ca(1) O(13) 2.408(6) yes Ca(1) O(14) 2.436(6) yes Ca(1) O(15) 2.436(5) yes Ca(1) O(16) 2.371(5) yes Ca(1) O(17) 2.493(5) yes Ca(1) O(18) 2.377(6) yes S(1) O(1) 1.459(5) yes S(1) O(2) 1.454(5) yes S(1) O(3) 1.456(5) yes S(1) C(6) 1.788(7) yes S(2) O(4) 1.450(5) yes S(2) O(5) 1.447(5) yes S(2) O(6) 1.452(5) yes S(2) C(12) 1.790(7) yes S(3) O(7) 1.444(5) yes S(3) O(8) 1.443(5) yes S(3) O(9) 1.459(5) yes S(3) C(20) 1.795(7) yes S(4) O(10) 1.442(5) yes S(4) O(11) 1.443(5) yes S(4) O(12) 1.442(5) yes S(4) C(26) 1.782(7) yes N(1) C(4) 1.398(8) yes N(2) C(10) 1.465(8) yes N(3) C(18) 1.414(8) yes N(4) C(24) 1.462(8) yes C(1) C(2) 1.406(9) no C(1) C(6) 1.385(9) no C(1) C(7) 1.494(9) no C(2) C(3) 1.378(9) no C(3) C(4) 1.393(10) no C(3) C(13) 1.510(10) no C(4) C(5) 1.378(10) no C(5) C(6) 1.382(9) no C(7) C(8) 1.398(9) no C(7) C(12) 1.394(9) no C(8) C(9) 1.391(9) no C(9) C(10) 1.380(9) no C(9) C(14) 1.505(9) no C(10) C(11) 1.368(9) no C(11) C(12) 1.385(9) no C(15) C(16) 1.397(9) no C(15) C(20) 1.396(9) no C(15) C(21) 1.495(9) no C(16) C(17) 1.385(9) no C(17) C(18) 1.390(9) no C(17) C(27) 1.515(9) no C(18) C(19) 1.384(9) no C(19) C(20) 1.375(9) no C(21) C(22) 1.391(9) no C(21) C(26) 1.405(9) no C(22) C(23) 1.396(9) no C(23) C(24) 1.400(9) no C(23) C(28) 1.496(10) no C(24) C(25) 1.372(9) no C(25) C(26) 1.372(9) no 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_publ_flag Ca(1) O(4) S(2) O(5) 81.0(5) no Ca(1) O(4) S(2) O(6) -48.1(6) no Ca(1) O(4) S(2) C(12) -163.8(4) no S(1) C(6) C(1) C(2) 175.3(5) no S(1) C(6) C(1) C(7) -12.7(10) no S(1) C(6) C(5) C(4) -177.7(6) no S(2) O(4) Ca(1) O(13) 123.6(5) no S(2) O(4) Ca(1) O(14) -94.6(5) no S(2) O(4) Ca(1) O(15) 43.8(5) no S(2) O(4) Ca(1) O(16) -33.1(5) no S(2) O(4) Ca(1) O(17) 119.6(5) no S(2) O(4) Ca(1) O(18) -156.1(5) no S(2) C(12) C(7) C(1) 0.4(11) no S(2) C(12) C(7) C(8) -174.5(5) no S(2) C(12) C(11) C(10) 175.2(5) no S(3) C(20) C(15) C(16) 176.9(5) no S(3) C(20) C(15) C(21) 3.2(10) no S(3) C(20) C(19) C(18) -176.7(6) no S(4) C(26) C(21) C(15) -1.8(10) no S(4) C(26) C(21) C(22) 176.1(5) no S(4) C(26) C(25) C(24) -176.4(5) no O(1) S(1) C(6) C(1) -163.1(6) no O(1) S(1) C(6) C(5) 15.8(7) no O(2) S(1) C(6) C(1) -42.4(7) no O(2) S(1) C(6) C(5) 136.5(6) no O(3) S(1) C(6) C(1) 78.4(6) no O(3) S(1) C(6) C(5) -102.8(6) no O(4) S(2) C(12) C(7) -37.4(7) no O(4) S(2) C(12) C(11) 145.7(5) no O(5) S(2) C(12) C(7) 82.4(6) no O(5) S(2) C(12) C(11) -94.5(6) no O(6) S(2) C(12) C(7) -157.6(6) no O(6) S(2) C(12) C(11) 25.5(6) no O(7) S(3) C(20) C(15) 47.6(7) no O(7) S(3) C(20) C(19) -135.1(6) no O(8) S(3) C(20) C(15) 169.2(6) no O(8) S(3) C(20) C(19) -13.5(7) no O(9) S(3) C(20) C(15) -72.0(7) no O(9) S(3) C(20) C(19) 105.3(6) no O(10) S(4) C(26) C(21) -47.2(7) no O(10) S(4) C(26) C(25) 131.6(5) no O(11) S(4) C(26) C(21) 73.2(6) no O(11) S(4) C(26) C(25) -108.1(6) no O(12) S(4) C(26) C(21) -166.9(6) no O(12) S(4) C(26) C(25) 11.8(6) no N(1) C(4) C(3) C(2) -176.9(7) no N(1) C(4) C(3) C(13) 4.7(11) no N(1) C(4) C(5) C(6) 176.0(7) no N(2) C(10) C(9) C(8) 178.2(6) no N(2) C(10) C(9) C(14) -1.9(11) no N(2) C(10) C(11) C(12) -176.3(6) no N(3) C(18) C(17) C(16) -176.7(7) no N(3) C(18) C(17) C(27) 0.4(11) no N(3) C(18) C(19) C(20) 176.0(7) no N(4) C(24) C(23) C(22) -177.3(6) no N(4) C(24) C(23) C(28) 2.5(11) no N(4) C(24) C(25) C(26) 175.4(6) no C(1) C(2) C(3) C(4) 0.5(12) no C(1) C(2) C(3) C(13) 178.9(7) no C(1) C(6) C(5) C(4) 1.2(11) no C(1) C(7) C(8) C(9) -175.7(7) no C(1) C(7) C(12) C(11) 177.1(7) no C(2) C(1) C(6) C(5) -3.5(10) no C(2) C(1) C(7) C(8) 102.8(8) no C(2) C(1) C(7) C(12) -72.1(10) no C(2) C(3) C(4) C(5) -3.0(11) no C(3) C(2) C(1) C(6) 2.7(11) no C(3) C(2) C(1) C(7) -169.7(7) no C(3) C(4) C(5) C(6) 2.3(12) no C(5) C(4) C(3) C(13) 178.6(7) no C(5) C(6) C(1) C(7) 168.4(7) no C(6) C(1) C(7) C(8) -68.9(9) no C(6) C(1) C(7) C(12) 116.1(9) no C(7) C(8) C(9) C(10) -2.2(11) no C(7) C(8) C(9) C(14) 177.9(7) no C(7) C(12) C(11) C(10) -1.8(11) no C(8) C(7) C(12) C(11) 2.3(10) no C(8) C(9) C(10) C(11) 2.8(11) no C(9) C(8) C(7) C(12) -0.3(11) no C(9) C(10) C(11) C(12) -0.9(11) no C(11) C(10) C(9) C(14) -177.3(7) no C(15) C(16) C(17) C(18) 0.8(11) no C(15) C(16) C(17) C(27) -176.3(7) no C(15) C(20) C(19) C(18) 0.6(11) no C(15) C(21) C(22) C(23) 178.6(7) no C(15) C(21) C(26) C(25) 179.6(6) no C(16) C(15) C(20) C(19) -0.3(11) no C(16) C(15) C(21) C(22) -101.9(8) no C(16) C(15) C(21) C(26) 76.0(9) no C(16) C(17) C(18) C(19) -0.5(11) no C(17) C(16) C(15) C(20) -0.4(11) no C(17) C(16) C(15) C(21) 173.6(7) no C(17) C(18) C(19) C(20) -0.2(11) no C(19) C(18) C(17) C(27) 176.6(7) no C(19) C(20) C(15) C(21) -174.0(7) no C(20) C(15) C(21) C(22) 71.6(10) no C(20) C(15) C(21) C(26) -110.5(8) no C(21) C(22) C(23) C(24) 1.7(11) no C(21) C(22) C(23) C(28) -178.2(7) no C(21) C(26) C(25) C(24) 2.3(10) no C(22) C(21) C(26) C(25) -2.5(10) no C(22) C(23) C(24) C(25) -2.0(10) no C(23) C(22) C(21) C(26) 0.5(11) no C(23) C(24) C(25) C(26) 0.1(11) no C(25) C(24) C(23) C(28) 177.9(7) no